From 0221a320a6b08151f706ad15b34c5ab776dbf71c Mon Sep 17 00:00:00 2001 From: Xing Wang Date: Wed, 12 Jun 2024 22:08:44 +0200 Subject: [PATCH] Refactor docs, use Furo theme (#106) - use Furo theme - refactor docs --- docs/requirements.txt | 1 + docs/source/_static/css/theme.css | 83 + .../html/atomization_energy.html | 2 +- docs/source/built-in/html/first_workflow.html | 258 +++ .../html/pythonjob_parent_folder.html | 258 +++ .../html/pythonjob_shell_command.html | 258 +++ .../html/shell_add_mutiply_workflow.html | 258 +++ docs/source/built-in/index.rst | 4 +- .../pythonjob.ipynb} | 1035 ++++++----- docs/source/built-in/shelljob.ipynb | 808 +++++++++ docs/source/conf.py | 22 +- docs/source/development/data_serialization.md | 25 - .../source/development/data_serialization.rst | 30 + docs/source/development/index.rst | 2 + .../pythonjob.ipynb} | 0 .../shelljob.ipynb} | 0 docs/source/gallery.rst | 71 + docs/source/howto/aiida_shell.ipynb | 809 --------- docs/source/howto/combine_workgraph.ipynb | 2 +- docs/source/howto/context.ipynb | 2 +- .../howto/continue_finished_workgraph.ipynb | 2 +- docs/source/howto/graph_builder.ipynb | 2 +- docs/source/howto/if.ipynb | 2 +- docs/source/howto/index.rst | 6 +- docs/source/howto/parallel.ipynb | 2 +- docs/source/howto/protocol.ipynb | 2 +- docs/source/howto/restart.ipynb | 2 +- docs/source/howto/wait.ipynb | 2 +- docs/source/howto/web.ipynb | 2 +- docs/source/howto/while.ipynb | 2 +- docs/source/html/add0.html | 2 +- docs/source/html/add_multiply_workflow.html | 2 +- docs/source/html/first_workflow.html | 2 +- docs/source/html/second_workflow.html | 2 +- docs/source/html/test_add_multiply.html | 2 +- docs/source/html/third_workflow.html | 2 +- docs/source/index.rst | 84 +- docs/source/quick_start.ipynb | 1537 ++++++++--------- docs/source/{ => tutorial}/html/add1.html | 2 +- .../tutorial/html/add_multiply_workflow.html | 258 +++ .../tutorial/html/atomization_energy.html | 2 +- docs/source/{ => tutorial}/html/eos.html | 2 +- docs/source/{ => tutorial}/html/if_node.html | 2 +- .../source/{ => tutorial}/html/relax_eos.html | 2 +- .../{ => tutorial}/html/test_calcjob.html | 2 +- docs/source/tutorial/index.rst | 1 + docs/source/{ => tutorial}/zero_to_hero.ipynb | 868 +++++----- 47 files changed, 4080 insertions(+), 2644 deletions(-) create mode 100644 docs/source/_static/css/theme.css rename docs/source/{ => built-in}/html/atomization_energy.html (69%) create mode 100644 docs/source/built-in/html/first_workflow.html create mode 100644 docs/source/built-in/html/pythonjob_parent_folder.html create mode 100644 docs/source/built-in/html/pythonjob_shell_command.html create mode 100644 docs/source/built-in/html/shell_add_mutiply_workflow.html rename docs/source/{howto/aiida_python.ipynb => built-in/pythonjob.ipynb} (59%) create mode 100644 docs/source/built-in/shelljob.ipynb delete mode 100644 docs/source/development/data_serialization.md create mode 100644 docs/source/development/data_serialization.rst rename docs/source/{built-in/aiida_python.ipynb => development/pythonjob.ipynb} (100%) rename docs/source/{built-in/aiida_shell.ipynb => development/shelljob.ipynb} (100%) create mode 100644 docs/source/gallery.rst delete mode 100644 docs/source/howto/aiida_shell.ipynb rename docs/source/{ => tutorial}/html/add1.html (76%) create mode 100644 docs/source/tutorial/html/add_multiply_workflow.html rename docs/source/{ => tutorial}/html/eos.html (92%) rename docs/source/{ => tutorial}/html/if_node.html (89%) rename docs/source/{ => tutorial}/html/relax_eos.html (94%) rename docs/source/{ => tutorial}/html/test_calcjob.html (93%) rename docs/source/{ => tutorial}/zero_to_hero.ipynb (59%) diff --git a/docs/requirements.txt b/docs/requirements.txt index 37eae6f9..4e2d81ed 100644 --- a/docs/requirements.txt +++ b/docs/requirements.txt @@ -4,3 +4,4 @@ ipython aiida-core node-graph anywidget +furo diff --git a/docs/source/_static/css/theme.css b/docs/source/_static/css/theme.css new file mode 100644 index 00000000..787dd4bd --- /dev/null +++ b/docs/source/_static/css/theme.css @@ -0,0 +1,83 @@ +/* + * This stylesheet is applied after the theme's default one, + * and thus any overrides or additions can be added here. + * + * More info: + * https://www.sphinx-doc.org/en/master/extdev/appapi.html#sphinx.application.Sphinx.add_css_file + */ + + + + /* Applied on main index:sections. */ + /* Start section description. */ + @media screen and (min-width: 450px){ + .tocdescr { + display: flex; display: -webkit-flex; + flex-flow: row wrap; -webkit-flex-flow: row wrap; + justify-content: space-between; -webkit-justify-content: space-between; + align-items: flex-start; -webkit-align-items: flex-start; + align-content: flex-start; -webkit-align-content: flex-start; + list-style-type: none; + margin-bottom: 10px; + } + /* Dan Andreasson on Stack Overflow. */ + .tocdescr:after { + content: ""; + flex: 1 0 33.3%; -webkit-flex: 1 0 33.3%; + margin-left: 45px; + align-self: stretch; -webkit-align-self: stretch; + } +} +@media screen and (max-width: 450px) { + .tocdescr { + display: flex; display: -webkit-flex; + flex-flow: column wrap; -webkit-flex-flow: column wrap; + justify-content: space-between; -webkit-justify-content: space-between; + align-items: flex-start; -webkit-align-items: flex-start; + align-content: flex-start; -webkit-align-content: flex-start; + list-style-type: none; + margin-bottom: 10px; + } + .tocdescr:after { + content: ""; + flex: none; -webkit-flex: none; + } +} +.descr { + flex: 2 0 33.3%; -webkit-flex: 2 0 33.3%; + margin: 10px 15px; + border-radius: .3em; + user-select: none; +} +.descr div.figure, +.descr figure { + margin-bottom: 0px; + display: block; +} +.descr img { + border-top-left-radius: .3em; + border-top-right-radius: .3em; +} +.descr dl {margin-bottom: 10px} +.descr dl dt > a { + display: block; + width: 100%; + margin-bottom: 10px; +} +.descr dl dt a em, .descr dl dt a span{ + font-weight: bold; + font-style: normal; + font-size: 1.3em; +} +.descr dl dt{padding: 18px 15px 0px!important} +.descr dl dd{ + padding: 0px 15px; + font-style: normal; + margin: 0px; + color: #808080; + font-size: 90%; +} +.descr { + box-shadow: rgba(0,0,0,0.05) 0px 1px 4px 0px, + rgba(211,216,223,0.33) 0px 15px 20px -1px; +} diff --git a/docs/source/html/atomization_energy.html b/docs/source/built-in/html/atomization_energy.html similarity index 69% rename from docs/source/html/atomization_energy.html rename to docs/source/built-in/html/atomization_energy.html index 872b5251..fdd3edde 100644 --- a/docs/source/html/atomization_energy.html +++ b/docs/source/built-in/html/atomization_energy.html @@ -59,7 +59,7 @@ const { RenderUtils } = ReteRenderUtils; const styled = window.styled; - const workgraphData = {"name": "atomization_energy", "uuid": "c24019dc-230c-11ef-ba42-906584de3e5b", "state": "CREATED", "nodes": {"pw_atom": {"label": "pw_atom", "inputs": [{"name": "structure", "identifier": "General", "uuid": "c2429e28-230c-11ef-ba42-906584de3e5b", "node_uuid": "c2428a96-230c-11ef-ba42-906584de3e5b", "type": "INPUT", "link_limit": 1, "links": [], "serialize": {"path": "node_graph.serializer", "name": "serialize_pickle"}, "deserialize": {"path": "node_graph.serializer", "name": "deserialize_pickle"}}, {"name": "parameters", "identifier": "General", "uuid": "c2429ea0-230c-11ef-ba42-906584de3e5b", "node_uuid": "c2428a96-230c-11ef-ba42-906584de3e5b", "type": "INPUT", "link_limit": 1, "links": [], "serialize": {"path": "node_graph.serializer", "name": "serialize_pickle"}, "deserialize": {"path": "node_graph.serializer", "name": "deserialize_pickle"}}, {"name": "pseudos", "identifier": "General", "uuid": "c242a0bc-230c-11ef-ba42-906584de3e5b", "node_uuid": "c2428a96-230c-11ef-ba42-906584de3e5b", "type": "INPUT", "link_limit": 1, "links": [], "serialize": {"path": "node_graph.serializer", "name": "serialize_pickle"}, "deserialize": {"path": "node_graph.serializer", "name": "deserialize_pickle"}}, {"name": "kpoints", "identifier": "General", "uuid": "c242a1de-230c-11ef-ba42-906584de3e5b", "node_uuid": "c2428a96-230c-11ef-ba42-906584de3e5b", "type": "INPUT", "link_limit": 1, "links": [], "serialize": {"path": "node_graph.serializer", "name": "serialize_pickle"}, "deserialize": {"path": "node_graph.serializer", "name": "deserialize_pickle"}}], "outputs": [{"name": "output_parameters"}], "position": [30, 30]}, "pw_mol": {"label": "pw_mol", "inputs": [{"name": "structure", "identifier": "General", "uuid": "c244ed54-230c-11ef-ba42-906584de3e5b", "node_uuid": "c244d9c2-230c-11ef-ba42-906584de3e5b", "type": "INPUT", "link_limit": 1, "links": [], "serialize": {"path": "node_graph.serializer", "name": "serialize_pickle"}, "deserialize": {"path": "node_graph.serializer", "name": "deserialize_pickle"}}, {"name": "parameters", "identifier": "General", "uuid": "c244edcc-230c-11ef-ba42-906584de3e5b", "node_uuid": "c244d9c2-230c-11ef-ba42-906584de3e5b", "type": "INPUT", "link_limit": 1, "links": [], "serialize": {"path": "node_graph.serializer", "name": "serialize_pickle"}, "deserialize": {"path": "node_graph.serializer", "name": "deserialize_pickle"}}, {"name": "pseudos", "identifier": "General", "uuid": "c244efc0-230c-11ef-ba42-906584de3e5b", "node_uuid": "c244d9c2-230c-11ef-ba42-906584de3e5b", "type": "INPUT", "link_limit": 1, "links": [], "serialize": {"path": "node_graph.serializer", "name": "serialize_pickle"}, "deserialize": {"path": "node_graph.serializer", "name": "deserialize_pickle"}}, {"name": "kpoints", "identifier": "General", "uuid": "c244f0e2-230c-11ef-ba42-906584de3e5b", "node_uuid": "c244d9c2-230c-11ef-ba42-906584de3e5b", "type": "INPUT", "link_limit": 1, "links": [], "serialize": {"path": "node_graph.serializer", "name": "serialize_pickle"}, "deserialize": {"path": "node_graph.serializer", "name": "deserialize_pickle"}}], "outputs": [{"name": "output_parameters"}], "position": [60, 60]}, "atomization_energy": {"label": "atomization_energy", "inputs": [{"name": "output_atom", "identifier": "General", "uuid": "c247a044-230c-11ef-ba42-906584de3e5b", "node_uuid": "c2479b9e-230c-11ef-ba42-906584de3e5b", "type": "INPUT", "link_limit": 1, "links": [{"from_node": "pw_atom", "from_socket": "output_parameters", "from_socket_uuid": "c242a472-230c-11ef-ba42-906584de3e5b"}], "serialize": {"path": "node_graph.serializer", "name": "serialize_pickle"}, "deserialize": {"path": "node_graph.serializer", "name": "deserialize_pickle"}}, {"name": "output_mol", "identifier": "General", "uuid": "c247a09e-230c-11ef-ba42-906584de3e5b", "node_uuid": "c2479b9e-230c-11ef-ba42-906584de3e5b", "type": "INPUT", "link_limit": 1, "links": [{"from_node": "pw_mol", "from_socket": "output_parameters", "from_socket_uuid": "c244f344-230c-11ef-ba42-906584de3e5b"}], "serialize": {"path": "node_graph.serializer", "name": "serialize_pickle"}, "deserialize": {"path": "node_graph.serializer", "name": "deserialize_pickle"}}, {"name": "output_atom"}, {"name": "output_mol"}], "outputs": [], "position": [90, 90]}}, "links": [{"from_socket": "output_parameters", "from_node": "pw_atom", "from_socket_uuid": "c242a472-230c-11ef-ba42-906584de3e5b", "to_socket": "output_atom", "to_node": "atomization_energy", "state": false}, {"from_socket": "output_parameters", "from_node": "pw_mol", "from_socket_uuid": "c244f344-230c-11ef-ba42-906584de3e5b", "to_socket": "output_mol", "to_node": "atomization_energy", "state": false}]} + const workgraphData = {"name": "atomization_energy", "uuid": "bc07441e-28f2-11ef-9e7d-906584de3e5b", "state": "CREATED", "nodes": {"emt_atom": {"label": "emt_atom", "inputs": [{"name": "atoms", "identifier": "General", "uuid": "bc0c1304-28f2-11ef-9e7d-906584de3e5b", "node_uuid": "bc0c1048-28f2-11ef-9e7d-906584de3e5b", "type": "INPUT", "link_limit": 1, "links": [], "serialize": {"path": "node_graph.serializer", "name": "serialize_pickle"}, "deserialize": {"path": "node_graph.serializer", "name": "deserialize_pickle"}}], "outputs": [{"name": "result"}], "position": [30, 30]}, "emt_mol": {"label": "emt_mol", "inputs": [{"name": "atoms", "identifier": "General", "uuid": "bc119572-28f2-11ef-9e7d-906584de3e5b", "node_uuid": "bc1192c0-28f2-11ef-9e7d-906584de3e5b", "type": "INPUT", "link_limit": 1, "links": [], "serialize": {"path": "node_graph.serializer", "name": "serialize_pickle"}, "deserialize": {"path": "node_graph.serializer", "name": "deserialize_pickle"}}], "outputs": [{"name": "result"}], "position": [60, 60]}, "atomization_energy": {"label": "atomization_energy", "inputs": [{"name": "mol", "identifier": "General", "uuid": "bc15f4d2-28f2-11ef-9e7d-906584de3e5b", "node_uuid": "bc15f216-28f2-11ef-9e7d-906584de3e5b", "type": "INPUT", "link_limit": 1, "links": [], "serialize": {"path": "node_graph.serializer", "name": "serialize_pickle"}, "deserialize": {"path": "node_graph.serializer", "name": "deserialize_pickle"}}, {"name": "energy_molecule", "identifier": "General", "uuid": "bc15f630-28f2-11ef-9e7d-906584de3e5b", "node_uuid": "bc15f216-28f2-11ef-9e7d-906584de3e5b", "type": "INPUT", "link_limit": 1, "links": [{"from_node": "emt_mol", "from_socket": "result", "from_socket_uuid": "bc11c916-28f2-11ef-9e7d-906584de3e5b"}], "serialize": {"path": "node_graph.serializer", "name": "serialize_pickle"}, "deserialize": {"path": "node_graph.serializer", "name": "deserialize_pickle"}}, {"name": "energy_atom", "identifier": "General", "uuid": "bc15f70c-28f2-11ef-9e7d-906584de3e5b", "node_uuid": "bc15f216-28f2-11ef-9e7d-906584de3e5b", "type": "INPUT", "link_limit": 1, "links": [{"from_node": "emt_atom", "from_socket": "result", "from_socket_uuid": "bc0c4586-28f2-11ef-9e7d-906584de3e5b"}], "serialize": {"path": "node_graph.serializer", "name": "serialize_pickle"}, "deserialize": {"path": "node_graph.serializer", "name": "deserialize_pickle"}}, {"name": "energy_atom"}, {"name": "energy_molecule"}], "outputs": [], "position": [90, 90]}}, "links": [{"from_socket": "result", "from_node": "emt_atom", "from_socket_uuid": "bc0c4586-28f2-11ef-9e7d-906584de3e5b", "to_socket": "energy_atom", "to_node": "atomization_energy", "state": false}, {"from_socket": "result", "from_node": "emt_mol", "from_socket_uuid": "bc11c916-28f2-11ef-9e7d-906584de3e5b", "to_socket": "energy_molecule", "to_node": "atomization_energy", "state": false}]} // Define Schemes to use in vanilla JS const Schemes = { diff --git a/docs/source/built-in/html/first_workflow.html b/docs/source/built-in/html/first_workflow.html new file mode 100644 index 00000000..deea3ec6 --- /dev/null +++ b/docs/source/built-in/html/first_workflow.html @@ -0,0 +1,258 @@ + + + + + + + Rete.js with React in Vanilla JS + + + + + + + + + + + + + + + + + + + + +
+ + + diff --git a/docs/source/built-in/html/pythonjob_parent_folder.html b/docs/source/built-in/html/pythonjob_parent_folder.html new file mode 100644 index 00000000..1ec6ae49 --- /dev/null +++ b/docs/source/built-in/html/pythonjob_parent_folder.html @@ -0,0 +1,258 @@ + + + + + + + Rete.js with React in Vanilla JS + + + + + + + + + + + + + + + + + + + + +
+ + + diff --git a/docs/source/built-in/html/pythonjob_shell_command.html b/docs/source/built-in/html/pythonjob_shell_command.html new file mode 100644 index 00000000..17fadbd4 --- /dev/null +++ b/docs/source/built-in/html/pythonjob_shell_command.html @@ -0,0 +1,258 @@ + + + + + + + Rete.js with React in Vanilla JS + + + + + + + + + + + + + + + + + + + + +
+ + + diff --git a/docs/source/built-in/html/shell_add_mutiply_workflow.html b/docs/source/built-in/html/shell_add_mutiply_workflow.html new file mode 100644 index 00000000..82997b05 --- /dev/null +++ b/docs/source/built-in/html/shell_add_mutiply_workflow.html @@ -0,0 +1,258 @@ + + + + + + + Rete.js with React in Vanilla JS + + + + + + + + + + + + + + + + + + + + +
+ + + diff --git a/docs/source/built-in/index.rst b/docs/source/built-in/index.rst index aa911b5e..588c6716 100644 --- a/docs/source/built-in/index.rst +++ b/docs/source/built-in/index.rst @@ -8,5 +8,5 @@ This section contains a collection of built-in nodes that are used in the AiiDA :maxdepth: 1 :caption: Contents: - aiida_python - aiida_shell + pythonjob + shelljob diff --git a/docs/source/howto/aiida_python.ipynb b/docs/source/built-in/pythonjob.ipynb similarity index 59% rename from docs/source/howto/aiida_python.ipynb rename to docs/source/built-in/pythonjob.ipynb index 031bb320..52e869ee 100644 --- a/docs/source/howto/aiida_python.ipynb +++ b/docs/source/built-in/pythonjob.ipynb @@ -5,7 +5,7 @@ "id": "22d177dc-6cfb-4de2-9509-f1eb45e10cf2", "metadata": {}, "source": [ - "# How to run a Python function on a remote computer" + "# PythonJob" ] }, { @@ -83,7 +83,7 @@ " " ], "text/plain": [ - "" + "" ] }, "execution_count": 2, @@ -147,9 +147,9 @@ "name": "stdout", "output_type": "stream", "text": [ - "WorkGraph node created, PK: 56118\n", + "WorkGraph node created, PK: 63021\n", "\n", - "Result of multiply is uuid: 6375b47f-04e1-4238-a298-67fb78675694 (pk: 56153) value: 20 \n", + "Result of multiply is uuid: cd4525e2-5b67-4a5e-a43d-0d503e6f49a7 (pk: 63053) value: 20 \n", "\n", "\n" ] @@ -163,203 +163,197 @@ "\n", "\n", - "\n", - "\n", - "\n", - "\n", + "\n", + "\n", + "\n", + "\n", "\n", - "N56118\n", - "\n", - "WorkGraph<first_workflow> (56118)\n", - "State: finished\n", - "Exit Code: 0\n", + "N63021\n", + "\n", + "WorkGraph<first_workflow> (63021)\n", + "State: finished\n", + "Exit Code: 0\n", "\n", - "\n", + "\n", "\n", - "N56127\n", - "\n", - "PythonJob<add> (56127)\n", - "State: finished\n", - "Exit Code: 0\n", + "N63026\n", + "\n", + "PythonJob<add> (63026)\n", + "State: finished\n", + "Exit Code: 0\n", "\n", - "\n", - "\n", - "N56118->N56127\n", - "\n", - "\n", - "CALL_CALC\n", - "add\n", + "\n", + "\n", + "N63021->N63026\n", + "\n", + "\n", + "CALL_CALC\n", + "add\n", "\n", - "\n", + "\n", "\n", - "N56143\n", + "N63042\n", "\n", - "PythonJob<multiply> (56143)\n", + "PythonJob<multiply> (63042)\n", "State: finished\n", "Exit Code: 0\n", "\n", - "\n", - "\n", - "N56118->N56143\n", - "\n", + "\n", + "\n", + "N63021->N63042\n", + "\n", "\n", "CALL_CALC\n", "multiply\n", "\n", - "\n", + "\n", "\n", - "N56155\n", - "\n", - "Int (56155)\n", - "value: 0\n", + "N63059\n", + "\n", + "Int (63059)\n", "\n", - "\n", - "\n", - "N56118->N56155\n", - "\n", - "\n", - "RETURN\n", - "execution_count\n", + "\n", + "\n", + "N63021->N63059\n", + "\n", + "\n", + "RETURN\n", + "execution_count\n", "\n", - "\n", + "\n", "\n", - "N56115\n", - "\n", - "Int (56115)\n", - "value: 2\n", + "N63018\n", + "\n", + "Int (63018)\n", "\n", - "\n", - "\n", - "N56115->N56118\n", - "\n", - "\n", - "INPUT_WORK\n", - "wg__nodes__add__properties__x__value\n", + "\n", + "\n", + "N63018->N63021\n", + "\n", + "\n", + "INPUT_WORK\n", + "wg__nodes__add__properties__x__value\n", "\n", - "\n", + "\n", "\n", - "N56116\n", - "\n", - "Int (56116)\n", - "value: 3\n", + "N63019\n", + "\n", + "Int (63019)\n", "\n", - "\n", + "\n", "\n", - "N56116->N56118\n", - "\n", - "\n", - "INPUT_WORK\n", - "wg__nodes__add__properties__y__value\n", + "N63019->N63021\n", + "\n", + "\n", + "INPUT_WORK\n", + "wg__nodes__add__properties__y__value\n", "\n", - "\n", + "\n", "\n", - "N56117\n", - "\n", - "Int (56117)\n", - "value: 4\n", + "N63020\n", + "\n", + "Int (63020)\n", "\n", - "\n", - "\n", - "N56117->N56118\n", - "\n", - "\n", - "INPUT_WORK\n", - "wg__nodes__multiply__properties__y__value\n", + "\n", + "\n", + "N63020->N63021\n", + "\n", + "\n", + "INPUT_WORK\n", + "wg__nodes__multiply__properties__y__value\n", "\n", - "\n", + "\n", "\n", - "N56133\n", + "N63027\n", "\n", - "RemoteData (56133)\n", + "RemoteData (63027)\n", "@localhost\n", "\n", - "\n", + "\n", "\n", - "N56135\n", + "N63036\n", "\n", - "FolderData (56135)\n", + "FolderData (63036)\n", "\n", - "\n", + "\n", "\n", - "N56137\n", - "\n", - "Int (56137)\n", - "value: 5\n", + "N63037\n", + "\n", + "Int (63037)\n", "\n", - "\n", - "\n", - "N56137->N56143\n", - "\n", + "\n", + "\n", + "N63037->N63042\n", + "\n", "\n", "INPUT_CALC\n", "function_kwargs__x\n", "\n", - "\n", + "\n", "\n", - "N56127->N56133\n", - "\n", - "\n", + "N63026->N63027\n", + "\n", + "\n", "CREATE\n", "remote_folder\n", "\n", - "\n", - "\n", - "N56127->N56135\n", - "\n", - "\n", + "\n", + "\n", + "N63026->N63036\n", + "\n", + "\n", "CREATE\n", "retrieved\n", "\n", - "\n", - "\n", - "N56127->N56137\n", - "\n", - "\n", + "\n", + "\n", + "N63026->N63037\n", + "\n", + "\n", "CREATE\n", "result\n", "\n", - "\n", + "\n", "\n", - "N56149\n", + "N63045\n", "\n", - "RemoteData (56149)\n", + "RemoteData (63045)\n", "@localhost\n", "\n", - "\n", + "\n", "\n", - "N56151\n", + "N63052\n", "\n", - "FolderData (56151)\n", + "FolderData (63052)\n", "\n", - "\n", + "\n", "\n", - "N56153\n", - "\n", - "Int (56153)\n", - "value: 20\n", + "N63053\n", + "\n", + "Int (63053)\n", "\n", - "\n", - "\n", - "N56143->N56149\n", + "\n", + "\n", + "N63042->N63045\n", "\n", "\n", "CREATE\n", "remote_folder\n", "\n", - "\n", - "\n", - "N56143->N56151\n", + "\n", + "\n", + "N63042->N63052\n", "\n", "\n", "CREATE\n", "retrieved\n", "\n", - "\n", + "\n", "\n", - "N56143->N56153\n", - "\n", - "\n", + "N63042->N63053\n", + "\n", + "\n", "CREATE\n", "result\n", "\n", @@ -367,7 +361,7 @@ "\n" ], "text/plain": [ - "" + "" ] }, "execution_count": 3, @@ -430,7 +424,7 @@ " " ], "text/plain": [ - "" + "" ] }, "execution_count": 4, @@ -483,9 +477,9 @@ "name": "stdout", "output_type": "stream", "text": [ - "WorkGraph node created, PK: 56161\n", + "WorkGraph node created, PK: 63065\n", "\n", - "Result of multiply is uuid: 8ca8418a-4c37-47ce-b0e8-794895c14d4e (pk: 56197) value: 17 \n", + "Result of multiply is uuid: 11a4c6a4-a1a8-4c18-a0a0-e4905d4f3e52 (pk: 63100) value: 17 \n", "\n", "\n" ] @@ -518,9 +512,9 @@ "name": "stdout", "output_type": "stream", "text": [ - "WorkGraph node created, PK: 56200\n", + "WorkGraph node created, PK: 63103\n", "\n", - "Result of add is uuid: 08e5a5a9-b0fb-4dc2-bb32-d42f8568198c (pk: 56221) value: 5 \n", + "Result of add is uuid: 4d9a6cca-2e06-4bd0-ad7a-5303601e18df (pk: 63120) value: 5 \n", "\n", "\n" ] @@ -594,7 +588,7 @@ }, { "cell_type": "code", - "execution_count": 10, + "execution_count": 7, "id": "713da634", "metadata": {}, "outputs": [], @@ -625,7 +619,7 @@ }, { "cell_type": "code", - "execution_count": 11, + "execution_count": 8, "id": "a81fa9e0", "metadata": {}, "outputs": [ @@ -644,10 +638,10 @@ " " ], "text/plain": [ - "" + "" ] }, - "execution_count": 11, + "execution_count": 8, "metadata": {}, "output_type": "execute_result" } @@ -673,7 +667,7 @@ }, { "cell_type": "code", - "execution_count": 12, + "execution_count": 9, "id": "11e3bca1-dda6-44e9-9585-54feeda7e7db", "metadata": {}, "outputs": [ @@ -681,7 +675,7 @@ "name": "stdout", "output_type": "stream", "text": [ - "WorkGraph node created, PK: 56322\n", + "WorkGraph node created, PK: 63125\n", "Energy of a N atom: 5.100\n", "Energy of an un-relaxed N2 molecule: 0.549\n", "Atomization energy: 9.651 eV\n" @@ -696,276 +690,275 @@ "\n", "\n", - "\n", - "\n", - "\n", - "\n", + "\n", + "\n", + "\n", + "\n", "\n", - "N56322\n", - "\n", - "WorkGraph<atomization_energy> (56322)\n", - "State: finished\n", - "Exit Code: 0\n", + "N63125\n", + "\n", + "WorkGraph<atomization_energy> (63125)\n", + "State: finished\n", + "Exit Code: 0\n", "\n", - "\n", + "\n", "\n", - "N56328\n", - "\n", - "PythonJob<emt> (56328)\n", - "State: finished\n", - "Exit Code: 0\n", + "N63167\n", + "\n", + "PythonJob<atomization_energy> (63167)\n", + "State: finished\n", + "Exit Code: 0\n", "\n", - "\n", - "\n", - "N56322->N56328\n", - "\n", - "\n", - "CALL_CALC\n", - "emt_atom\n", + "\n", + "\n", + "N63125->N63167\n", + "\n", + "\n", + "CALL_CALC\n", + "atomization_energy\n", "\n", - "\n", - "\n", - "N56333\n", - "\n", - "PythonJob<emt> (56333)\n", - "State: finished\n", - "Exit Code: 0\n", + "\n", + "\n", + "N63179\n", + "\n", + "Int (63179)\n", "\n", - "\n", + "\n", "\n", - "N56322->N56333\n", - "\n", - "\n", - "CALL_CALC\n", - "emt_mol\n", + "N63125->N63179\n", + "\n", + "\n", + "RETURN\n", + "execution_count\n", "\n", - "\n", - "\n", - "N56348\n", - "\n", - "PythonJob<atomization_energy> (56348)\n", - "State: finished\n", - "Exit Code: 0\n", + "\n", + "\n", + "N63140\n", + "\n", + "PythonJob<emt> (63140)\n", + "State: finished\n", + "Exit Code: 0\n", "\n", - "\n", - "\n", - "N56322->N56348\n", - "\n", - "\n", - "CALL_CALC\n", - "atomization_energy\n", + "\n", + "\n", + "N63125->N63140\n", + "\n", + "\n", + "CALL_CALC\n", + "emt_atom\n", "\n", - "\n", - "\n", - "N56362\n", - "\n", - "Int (56362)\n", - "value: 0\n", + "\n", + "\n", + "N63145\n", + "\n", + "PythonJob<emt> (63145)\n", + "State: finished\n", + "Exit Code: 0\n", "\n", - "\n", - "\n", - "N56322->N56362\n", - "\n", - "\n", - "RETURN\n", - "execution_count\n", + "\n", + "\n", + "N63125->N63145\n", + "\n", + "\n", + "CALL_CALC\n", + "emt_mol\n", "\n", - "\n", + "\n", "\n", - "N56319\n", - "\n", - "AtomsData (56319)\n", + "N63122\n", + "\n", + "AtomsData (63122)\n", "\n", - "\n", + "\n", "\n", - "N56319->N56322\n", - "\n", - "\n", - "INPUT_WORK\n", - "wg__nodes__emt_atom__properties__atoms__value\n", + "N63122->N63125\n", + "\n", + "\n", + "INPUT_WORK\n", + "wg__nodes__emt_atom__properties__atoms__value\n", "\n", - "\n", + "\n", "\n", - "N56320\n", - "\n", - "AtomsData (56320)\n", + "N63123\n", + "\n", + "AtomsData (63123)\n", "\n", - "\n", - "\n", - "N56320->N56322\n", - "\n", - "\n", - "INPUT_WORK\n", - "wg__nodes__emt_mol__properties__atoms__value\n", + "\n", + "\n", + "N63123->N63125\n", + "\n", + "\n", + "INPUT_WORK\n", + "wg__nodes__emt_mol__properties__atoms__value\n", "\n", - "\n", + "\n", "\n", - "N56321\n", - "\n", - "AtomsData (56321)\n", + "N63124\n", + "\n", + "AtomsData (63124)\n", "\n", - "\n", - "\n", - "N56321->N56322\n", - "\n", - "\n", - "INPUT_WORK\n", - "wg__nodes__atomization_energy__properties__mol__value\n", + "\n", + "\n", + "N63124->N63125\n", + "\n", + "\n", + "INPUT_WORK\n", + "wg__nodes__atomization_energy__properties__mol__value\n", "\n", - "\n", - "\n", - "N56334\n", - "\n", - "RemoteData (56334)\n", - "@localhost\n", + "\n", + "\n", + "N63169\n", + "\n", + "RemoteData (63169)\n", + "@localhost\n", "\n", - "\n", - "\n", - "N56328->N56334\n", - "\n", - "\n", - "CREATE\n", - "remote_folder\n", + "\n", + "\n", + "N63167->N63169\n", + "\n", + "\n", + "CREATE\n", + "remote_folder\n", "\n", - "\n", - "\n", - "N56339\n", - "\n", - "FolderData (56339)\n", + "\n", + "\n", + "N63171\n", + "\n", + "FolderData (63171)\n", "\n", - "\n", - "\n", - "N56328->N56339\n", - "\n", - "\n", - "CREATE\n", - "retrieved\n", + "\n", + "\n", + "N63167->N63171\n", + "\n", + "\n", + "CREATE\n", + "retrieved\n", "\n", - "\n", - "\n", - "N56341\n", - "\n", - "GeneralData (56341)\n", + "\n", + "\n", + "N63173\n", + "\n", + "GeneralData (63173)\n", "\n", - "\n", + "\n", "\n", - "N56328->N56341\n", - "\n", - "\n", - "CREATE\n", - "result\n", + "N63167->N63173\n", + "\n", + "\n", + "CREATE\n", + "result\n", "\n", - "\n", + "\n", "\n", - "N56335\n", - "\n", - "RemoteData (56335)\n", - "@localhost\n", + "N63148\n", + "\n", + "RemoteData (63148)\n", + "@localhost\n", + "\n", + "\n", + "\n", + "N63149\n", + "\n", + "RemoteData (63149)\n", + "@localhost\n", "\n", - "\n", + "\n", "\n", - "N56340\n", - "\n", - "FolderData (56340)\n", + "N63152\n", + "\n", + "FolderData (63152)\n", "\n", - "\n", - "\n", - "N56341->N56348\n", - "\n", - "\n", - "INPUT_CALC\n", - "function_kwargs__energy_atom\n", + "\n", + "\n", + "N63153\n", + "\n", + "FolderData (63153)\n", "\n", - "\n", + "\n", "\n", - "N56343\n", - "\n", - "GeneralData (56343)\n", + "N63156\n", + "\n", + "GeneralData (63156)\n", "\n", - "\n", - "\n", - "N56343->N56348\n", - "\n", - "\n", - "INPUT_CALC\n", - "function_kwargs__energy_molecule\n", + "\n", + "\n", + "N63156->N63167\n", + "\n", + "\n", + "INPUT_CALC\n", + "function_kwargs__energy_atom\n", "\n", - "\n", - "\n", - "N56333->N56335\n", - "\n", - "\n", - "CREATE\n", - "remote_folder\n", + "\n", + "\n", + "N63140->N63148\n", + "\n", + "\n", + "CREATE\n", + "remote_folder\n", "\n", - "\n", - "\n", - "N56333->N56340\n", - "\n", - "\n", - "CREATE\n", - "retrieved\n", + "\n", + "\n", + "N63140->N63152\n", + "\n", + "\n", + "CREATE\n", + "retrieved\n", "\n", - "\n", - "\n", - "N56333->N56343\n", - "\n", - "\n", - "CREATE\n", - "result\n", + "\n", + "\n", + "N63140->N63156\n", + "\n", + "\n", + "CREATE\n", + "result\n", "\n", - "\n", + "\n", "\n", - "N56356\n", - "\n", - "RemoteData (56356)\n", - "@localhost\n", + "N63157\n", + "\n", + "GeneralData (63157)\n", "\n", - "\n", - "\n", - "N56358\n", - "\n", - "FolderData (56358)\n", + "\n", + "\n", + "N63157->N63167\n", + "\n", + "\n", + "INPUT_CALC\n", + "function_kwargs__energy_molecule\n", "\n", - "\n", - "\n", - "N56360\n", - "\n", - "GeneralData (56360)\n", + "\n", + "\n", + "N63145->N63149\n", + "\n", + "\n", + "CREATE\n", + "remote_folder\n", "\n", - "\n", - "\n", - "N56348->N56356\n", - "\n", - "\n", - "CREATE\n", - "remote_folder\n", + "\n", + "\n", + "N63145->N63153\n", + "\n", + "\n", + "CREATE\n", + "retrieved\n", "\n", - "\n", + "\n", "\n", - "N56348->N56358\n", - "\n", - "\n", - "CREATE\n", - "retrieved\n", - "\n", - "\n", - "\n", - "N56348->N56360\n", - "\n", - "\n", - "CREATE\n", - "result\n", + "N63145->N63157\n", + "\n", + "\n", + "CREATE\n", + "result\n", "\n", "\n", "\n" ], "text/plain": [ - "" + "" ] }, - "execution_count": 12, + "execution_count": 9, "metadata": {}, "output_type": "execute_result" } @@ -1021,7 +1014,7 @@ }, { "cell_type": "code", - "execution_count": 13, + "execution_count": 10, "id": "d8471a01", "metadata": {}, "outputs": [ @@ -1040,10 +1033,10 @@ " " ], "text/plain": [ - "" + "" ] }, - "execution_count": 13, + "execution_count": 10, "metadata": {}, "output_type": "execute_result" } @@ -1085,7 +1078,7 @@ }, { "cell_type": "code", - "execution_count": 14, + "execution_count": 11, "id": "df7976d2", "metadata": {}, "outputs": [ @@ -1093,9 +1086,9 @@ "name": "stdout", "output_type": "stream", "text": [ - "WorkGraph node created, PK: 56367\n", + "WorkGraph node created, PK: 63183\n", "\n", - "Result of multiply is uuid: 1b6c31a1-3fb0-46a0-a23f-b95e62bcba0c (pk: 56383) value: 20.0 \n", + "Result of multiply is uuid: 82e79c41-206e-438c-a8ce-7a1502a3431e (pk: 63215) value: 20.0 \n", "\n", "\n" ] @@ -1109,214 +1102,208 @@ "\n", "\n", - "\n", - "\n", - "\n", - "\n", + "\n", + "\n", + "\n", + "\n", "\n", - "N56367\n", - "\n", - "WorkGraph<pythonjob_shell_command> (56367)\n", - "State: finished\n", - "Exit Code: 0\n", + "N63183\n", + "\n", + "WorkGraph<pythonjob_shell_command> (63183)\n", + "State: finished\n", + "Exit Code: 0\n", "\n", - "\n", + "\n", "\n", - "N56372\n", - "\n", - "PythonJob<add> (56372)\n", - "State: finished\n", - "Exit Code: 0\n", + "N63193\n", + "\n", + "PythonJob<add> (63193)\n", + "State: finished\n", + "Exit Code: 0\n", "\n", - "\n", + "\n", "\n", - "N56367->N56372\n", - "\n", - "\n", - "CALL_CALC\n", - "add\n", + "N63183->N63193\n", + "\n", + "\n", + "CALL_CALC\n", + "add\n", "\n", - "\n", + "\n", "\n", - "N56380\n", - "\n", - "PythonJob<multiply> (56380)\n", - "State: finished\n", - "Exit Code: 0\n", + "N63209\n", + "\n", + "PythonJob<multiply> (63209)\n", + "State: finished\n", + "Exit Code: 0\n", "\n", - "\n", + "\n", "\n", - "N56367->N56380\n", - "\n", - "\n", - "CALL_CALC\n", - "multiply\n", + "N63183->N63209\n", + "\n", + "\n", + "CALL_CALC\n", + "multiply\n", "\n", - "\n", + "\n", "\n", - "N56384\n", - "\n", - "Int (56384)\n", - "value: 0\n", + "N63217\n", + "\n", + "Int (63217)\n", "\n", - "\n", - "\n", - "N56367->N56384\n", - "\n", - "\n", - "RETURN\n", - "execution_count\n", + "\n", + "\n", + "N63183->N63217\n", + "\n", + "\n", + "RETURN\n", + "execution_count\n", "\n", - "\n", + "\n", "\n", - "N56364\n", - "\n", - "Int (56364)\n", - "value: 2\n", + "N63180\n", + "\n", + "Int (63180)\n", "\n", - "\n", - "\n", - "N56364->N56367\n", - "\n", - "\n", - "INPUT_WORK\n", - "wg__nodes__add__properties__x__value\n", + "\n", + "\n", + "N63180->N63183\n", + "\n", + "\n", + "INPUT_WORK\n", + "wg__nodes__add__properties__x__value\n", "\n", - "\n", + "\n", "\n", - "N56365\n", - "\n", - "Int (56365)\n", - "value: 3\n", + "N63181\n", + "\n", + "Int (63181)\n", "\n", - "\n", + "\n", "\n", - "N56365->N56367\n", - "\n", - "\n", - "INPUT_WORK\n", - "wg__nodes__add__properties__y__value\n", + "N63181->N63183\n", + "\n", + "\n", + "INPUT_WORK\n", + "wg__nodes__add__properties__y__value\n", "\n", - "\n", + "\n", "\n", - "N56366\n", - "\n", - "Int (56366)\n", - "value: 4\n", + "N63182\n", + "\n", + "Int (63182)\n", "\n", - "\n", - "\n", - "N56366->N56367\n", - "\n", - "\n", - "INPUT_WORK\n", - "wg__nodes__multiply__properties__y__value\n", + "\n", + "\n", + "N63182->N63183\n", + "\n", + "\n", + "INPUT_WORK\n", + "wg__nodes__multiply__properties__y__value\n", "\n", - "\n", + "\n", "\n", - "N56373\n", + "N63195\n", "\n", - "RemoteData (56373)\n", + "RemoteData (63195)\n", "@localhost\n", "\n", - "\n", + "\n", "\n", - "N56374\n", + "N63197\n", "\n", - "FolderData (56374)\n", + "FolderData (63197)\n", "\n", - "\n", + "\n", "\n", - "N56375\n", - "\n", - "Float (56375)\n", - "value: 5.0\n", + "N63199\n", + "\n", + "Float (63199)\n", "\n", - "\n", - "\n", - "N56375->N56380\n", - "\n", - "\n", - "INPUT_CALC\n", - "function_kwargs__x\n", + "\n", + "\n", + "N63199->N63209\n", + "\n", + "\n", + "INPUT_CALC\n", + "function_kwargs__x\n", "\n", - "\n", - "\n", - "N56372->N56373\n", - "\n", - "\n", + "\n", + "\n", + "N63193->N63195\n", + "\n", + "\n", "CREATE\n", "remote_folder\n", "\n", - "\n", - "\n", - "N56372->N56374\n", - "\n", - "\n", - "CREATE\n", - "retrieved\n", + "\n", + "\n", + "N63193->N63197\n", + "\n", + "\n", + "CREATE\n", + "retrieved\n", "\n", - "\n", + "\n", "\n", - "N56372->N56375\n", - "\n", - "\n", - "CREATE\n", - "result\n", + "N63193->N63199\n", + "\n", + "\n", + "CREATE\n", + "result\n", "\n", - "\n", + "\n", "\n", - "N56381\n", - "\n", - "RemoteData (56381)\n", - "@localhost\n", + "N63211\n", + "\n", + "RemoteData (63211)\n", + "@localhost\n", "\n", - "\n", + "\n", "\n", - "N56382\n", - "\n", - "FolderData (56382)\n", + "N63213\n", + "\n", + "FolderData (63213)\n", "\n", - "\n", + "\n", "\n", - "N56383\n", - "\n", - "Float (56383)\n", - "value: 20.0\n", + "N63215\n", + "\n", + "Float (63215)\n", "\n", - "\n", - "\n", - "N56380->N56381\n", - "\n", - "\n", - "CREATE\n", - "remote_folder\n", + "\n", + "\n", + "N63209->N63211\n", + "\n", + "\n", + "CREATE\n", + "remote_folder\n", "\n", - "\n", + "\n", "\n", - "N56380->N56382\n", - "\n", - "\n", - "CREATE\n", - "retrieved\n", + "N63209->N63213\n", + "\n", + "\n", + "CREATE\n", + "retrieved\n", "\n", - "\n", - "\n", - "N56380->N56383\n", - "\n", - "\n", - "CREATE\n", - "result\n", + "\n", + "\n", + "N63209->N63215\n", + "\n", + "\n", + "CREATE\n", + "result\n", "\n", "\n", "\n" ], "text/plain": [ - "" + "" ] }, - "execution_count": 14, + "execution_count": 11, "metadata": {}, "output_type": "execute_result" } @@ -1347,7 +1334,7 @@ }, { "cell_type": "code", - "execution_count": 15, + "execution_count": 12, "id": "cd52ca66", "metadata": {}, "outputs": [ @@ -1358,7 +1345,7 @@ "traceback": [ "\u001b[0;31m---------------------------------------------------------------------------\u001b[0m", "\u001b[0;31mValueError\u001b[0m Traceback (most recent call last)", - "\u001b[0;32m/tmp/ipykernel_2343992/2907617179.py\u001b[0m in \u001b[0;36m\u001b[0;34m()\u001b[0m\n\u001b[1;32m 8\u001b[0m \u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m 9\u001b[0m \u001b[0mwg\u001b[0m \u001b[0;34m=\u001b[0m \u001b[0mWorkGraph\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0;32m---> 10\u001b[0;31m \u001b[0mwg\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mnodes\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mnew\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0madd_multiply\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0mname\u001b[0m\u001b[0;34m=\u001b[0m\u001b[0;34m\"add_multiply\"\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0mrun_remotely\u001b[0m\u001b[0;34m=\u001b[0m\u001b[0;32mTrue\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0m", + "\u001b[0;32m/tmp/ipykernel_2137533/2907617179.py\u001b[0m in \u001b[0;36m\u001b[0;34m()\u001b[0m\n\u001b[1;32m 8\u001b[0m \u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m 9\u001b[0m \u001b[0mwg\u001b[0m \u001b[0;34m=\u001b[0m \u001b[0mWorkGraph\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0;32m---> 10\u001b[0;31m \u001b[0mwg\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mnodes\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mnew\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0madd_multiply\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0mname\u001b[0m\u001b[0;34m=\u001b[0m\u001b[0;34m\"add_multiply\"\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0mrun_remotely\u001b[0m\u001b[0;34m=\u001b[0m\u001b[0;32mTrue\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0m", "\u001b[0;32m~/repos/superstar54/aiida-workgraph/aiida_workgraph/collection.py\u001b[0m in \u001b[0;36mnew\u001b[0;34m(self, identifier, name, uuid, on_remote, **kwargs)\u001b[0m\n\u001b[1;32m 28\u001b[0m \u001b[0;32mif\u001b[0m \u001b[0mkwargs\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mpop\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0;34m\"run_remotely\"\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0;32mFalse\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m:\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m 29\u001b[0m \u001b[0;32mif\u001b[0m \u001b[0midentifier\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mnode\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mnode_type\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mupper\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0;34m)\u001b[0m \u001b[0;34m==\u001b[0m \u001b[0;34m\"GRAPH_BUILDER\"\u001b[0m\u001b[0;34m:\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0;32m---> 30\u001b[0;31m raise ValueError(\n\u001b[0m\u001b[1;32m 31\u001b[0m \u001b[0;34m\"GraphBuilder nodes cannot be run remotely. Please set run_remotely=False.\"\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m 32\u001b[0m )\n", "\u001b[0;31mValueError\u001b[0m: GraphBuilder nodes cannot be run remotely. Please set run_remotely=False." ] @@ -1387,14 +1374,14 @@ }, { "cell_type": "code", - "execution_count": 16, + "execution_count": 14, "id": "3b226eb7", "metadata": {}, "outputs": [ { "data": { "application/vnd.jupyter.widget-view+json": { - "model_id": "860f8932bc13438d88b7044535eb5db5", + "model_id": "5b4822af0ab2457a85381120056ba1f3", "version_major": 2, "version_minor": 1 }, @@ -1402,7 +1389,7 @@ "NodeGraphWidget(settings={'minmap': False}, style={'width': '80%', 'height': '600px'}, value={'name': 'add_mul…" ] }, - "execution_count": 16, + "execution_count": 14, "metadata": {}, "output_type": "execute_result" } diff --git a/docs/source/built-in/shelljob.ipynb b/docs/source/built-in/shelljob.ipynb new file mode 100644 index 00000000..ba342863 --- /dev/null +++ b/docs/source/built-in/shelljob.ipynb @@ -0,0 +1,808 @@ +{ + "cells": [ + { + "cell_type": "markdown", + "id": "22d177dc-6cfb-4de2-9509-f1eb45e10cf2", + "metadata": {}, + "source": [ + "# ShellJob" + ] + }, + { + "cell_type": "markdown", + "id": "58696c91", + "metadata": {}, + "source": [ + "## Introduction\n", + "`ShellJob` node is a built-in node, which uses the [aiida-shell](https://aiida-shell.readthedocs.io/en/latest/) package to run shell commands easy. Run any shell executable without writing a dedicated plugin or parser.\n", + "\n", + "This tutorial is based on the [docs](https://aiida-shell.readthedocs.io/en/latest/howto.html#) of the `aiida-shell`\n", + "\n", + "Load the AiiDA profile." + ] + }, + { + "cell_type": "code", + "execution_count": 1, + "id": "c6b83fb5", + "metadata": {}, + "outputs": [ + { + "data": { + "text/plain": [ + "Profile" + ] + }, + "execution_count": 1, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "%load_ext aiida\n", + "from aiida import load_profile\n", + "load_profile()" + ] + }, + { + "cell_type": "markdown", + "id": "0f46d277", + "metadata": {}, + "source": [ + "## Running a shell command\n", + "Run a shell command without any arguments. Here we run the `date` command to show the date." + ] + }, + { + "cell_type": "code", + "execution_count": 2, + "id": "9d9e24f8", + "metadata": {}, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "WorkGraph node created, PK: 63218\n", + "\n", + "Result: Mi 12 Jun 2024 21:35:39 CEST\n", + "\n" + ] + } + ], + "source": [ + "from aiida_workgraph import WorkGraph\n", + "\n", + "wg = WorkGraph(name=\"test_shell_date\")\n", + "job1 = wg.nodes.new(\"ShellJob\", command=\"date\")\n", + "wg.submit(wait=True)\n", + "\n", + "# Print out the result:\n", + "print(\"\\nResult: \", job1.node.outputs.stdout.get_content())" + ] + }, + { + "cell_type": "markdown", + "id": "2174a45e", + "metadata": {}, + "source": [ + "## Running a shell command with arguments\n", + "To pass arguments to the shell command, pass them as a list of strings to the arguments keyword:" + ] + }, + { + "cell_type": "code", + "execution_count": 3, + "id": "713da634", + "metadata": {}, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "WorkGraph node created, PK: 63228\n", + "\n", + "Result: 2024-06-12\n", + "\n" + ] + } + ], + "source": [ + "# Create a workgraph\n", + "wg = WorkGraph(name=\"test_shell_date_with_arguments\")\n", + "job1 = wg.nodes.new(\"ShellJob\", command=\"date\", arguments=['--iso-8601'])\n", + "wg.submit(wait=True)\n", + "\n", + "# Print out the result:\n", + "print(\"\\nResult: \", job1.node.outputs.stdout.get_content())" + ] + }, + { + "cell_type": "markdown", + "id": "b686f3ba", + "metadata": {}, + "source": [ + "## Running a shell command with files as arguments\n", + "For commands that take arguments that refer to files, pass those files using the nodes keyword. The keyword takes a dictionary of SinglefileData nodes. To specify where on the command line the files should be passed, use placeholder strings in the arguments keyword." + ] + }, + { + "cell_type": "code", + "execution_count": 4, + "id": "11e3bca1-dda6-44e9-9585-54feeda7e7db", + "metadata": {}, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "WorkGraph node created, PK: 63240\n", + "\n", + "Result: string astring b\n" + ] + } + ], + "source": [ + "from aiida.orm import SinglefileData\n", + "\n", + "wg = WorkGraph(name=\"test_shell_cat_with_file_arguments\")\n", + "job1 = wg.nodes.new(\"ShellJob\", command=\"cat\",\n", + " arguments=[\"{file_a}\", \"{file_b}\"],\n", + " nodes={\n", + " 'file_a': SinglefileData.from_string('string a'),\n", + " 'file_b': SinglefileData.from_string('string b'),\n", + " },\n", + " )\n", + "wg.submit(wait=True)\n", + "\n", + "# Print out the result:\n", + "print(\"\\nResult: \", job1.node.outputs.stdout.get_content())" + ] + }, + { + "cell_type": "markdown", + "id": "d25beb02-ee82-4a27-ae48-edc5c147904c", + "metadata": {}, + "source": [ + "## Create a workflow\n", + "We want to calculate `(x+y)*z` in two steps using `echo` and `bc` commands.\n", + "\n", + "Step 1: Calculate (x+y) and store it as result\n", + "```\n", + "result=$(echo \"$x + $y\" | bc)\n", + "```\n", + "\n", + "Step 2: Multiply result by z and store the final result\n", + "```\n", + "result=$(echo \"$result * $z\" | bc)\n", + "```\n", + "Each step will invole two `ShellNode`s (`echo` and `bc`).\n", + "\n", + "If one wanted to run this workflow in AiiDA, one would have to write plugins for `echo` and `bc` commands, and a WorkChain to handle the workflow. With aiida-workgraph and the `ShellJob` node, this can be run through AiiDA with the following workgraph:" + ] + }, + { + "cell_type": "code", + "execution_count": 5, + "id": "d8471a01", + "metadata": {}, + "outputs": [ + { + "data": { + "text/html": [ + "\n", + " \n", + " " + ], + "text/plain": [ + "" + ] + }, + "metadata": {}, + "output_type": "display_data" + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "WorkGraph node created, PK: 63255\n" + ] + }, + { + "data": { + "text/plain": [ + "" + ] + }, + "execution_count": 5, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "from aiida_workgraph import node, WorkGraph\n", + "from aiida.orm import Int\n", + "from aiida_shell.data import PickledData\n", + "from aiida import load_profile\n", + "\n", + "load_profile()\n", + "\n", + "\n", + "def parser(self, dirpath):\n", + " from aiida.orm import Int\n", + " return {'result': Int((dirpath / 'stdout').read_text().strip())}\n", + "\n", + "# Create a workgraph\n", + "wg = WorkGraph(name=\"shell_add_mutiply_workflow\")\n", + "# echo x + y expression\n", + "job1 = wg.nodes.new(\"ShellJob\", name=\"job1\", command=\"echo\", arguments=[\"{x}\", \"+\", \"{y}\"],\n", + " nodes={'x': Int(2),\n", + " 'y': Int(3)},\n", + " )\n", + "# bc command to calculate the expression\n", + "job2 = wg.nodes.new(\"ShellJob\", name=\"job2\", command=\"bc\", arguments=[\"{expression}\"],\n", + " parser=PickledData(parser),\n", + " nodes={'expression': job1.outputs[\"stdout\"]},\n", + " parser_outputs=[[\"General\", \"result\"]],\n", + " )\n", + "# echo result + z expression\n", + "job3 = wg.nodes.new(\"ShellJob\", name=\"job3\", command=\"echo\",\n", + " arguments=[\"{result}\", \"*\", \"{z}\"],\n", + " nodes={'z': Int(4),\n", + " \"result\": job2.outputs[\"result\"]},\n", + " )\n", + "# bc command to calculate the expression\n", + "job4 = wg.nodes.new(\"ShellJob\", name=\"job4\", command=\"bc\", arguments=[\"{expression}\"],\n", + " parser=PickledData(parser),\n", + " nodes={'expression': job3.outputs[\"stdout\"]},\n", + " parser_outputs=[[\"General\", \"result\"]],\n", + " )\n", + "display(wg.to_html())\n", + "# job2\n", + "wg.submit(wait=True, timeout=100)" + ] + }, + { + "cell_type": "code", + "execution_count": 6, + "id": "75012a4c", + "metadata": {}, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "State of WorkGraph : FINISHED\n", + "Result : 20\n" + ] + } + ], + "source": [ + "print(\"State of WorkGraph : {}\".format(wg.state))\n", + "print('Result : {}'.format(job4.node.outputs.result.value))" + ] + }, + { + "cell_type": "code", + "execution_count": 7, + "id": "edc215bf", + "metadata": {}, + "outputs": [ + { + "data": { + "image/svg+xml": [ + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "N63255\n", + "\n", + "WorkGraph<shell_add_mutiply_workflow> (63255)\n", + "State: finished\n", + "Exit Code: 0\n", + "\n", + "\n", + "\n", + "N63259\n", + "\n", + "ShellJob<echo@localhost> (63259)\n", + "State: finished\n", + "Exit Code: 0\n", + "\n", + "\n", + "\n", + "N63255->N63259\n", + "\n", + "\n", + "CALL_CALC\n", + "job1\n", + "\n", + "\n", + "\n", + "N63267\n", + "\n", + "ShellJob<bc@localhost> (63267)\n", + "State: finished\n", + "Exit Code: 0\n", + "\n", + "\n", + "\n", + "N63255->N63267\n", + "\n", + "\n", + "CALL_CALC\n", + "job2\n", + "\n", + "\n", + "\n", + "N63276\n", + "\n", + "ShellJob<echo@localhost> (63276)\n", + "State: finished\n", + "Exit Code: 0\n", + "\n", + "\n", + "\n", + "N63255->N63276\n", + "\n", + "\n", + "CALL_CALC\n", + "job3\n", + "\n", + "\n", + "\n", + "N63284\n", + "\n", + "ShellJob<bc@localhost> (63284)\n", + "State: finished\n", + "Exit Code: 0\n", + "\n", + "\n", + "\n", + "N63255->N63284\n", + "\n", + "\n", + "CALL_CALC\n", + "job4\n", + "\n", + "\n", + "\n", + "N63290\n", + "\n", + "Int (63290)\n", + "\n", + "\n", + "\n", + "N63255->N63290\n", + "\n", + "\n", + "RETURN\n", + "execution_count\n", + "\n", + "\n", + "\n", + "N63250\n", + "\n", + "Int (63250)\n", + "\n", + "\n", + "\n", + "N63250->N63255\n", + "\n", + "\n", + "INPUT_WORK\n", + "wg__nodes__job1__properties__nodes__value__x\n", + "\n", + "\n", + "\n", + "N63251\n", + "\n", + "Int (63251)\n", + "\n", + "\n", + "\n", + "N63251->N63255\n", + "\n", + "\n", + "INPUT_WORK\n", + "wg__nodes__job1__properties__nodes__value__y\n", + "\n", + "\n", + "\n", + "N63252\n", + "\n", + "PickledData (63252)\n", + "\n", + "\n", + "\n", + "N63252->N63255\n", + "\n", + "\n", + "INPUT_WORK\n", + "wg__nodes__job2__properties__parser__value\n", + "\n", + "\n", + "\n", + "N63253\n", + "\n", + "Int (63253)\n", + "\n", + "\n", + "\n", + "N63253->N63255\n", + "\n", + "\n", + "INPUT_WORK\n", + "wg__nodes__job3__properties__nodes__value__z\n", + "\n", + "\n", + "\n", + "N63254\n", + "\n", + "PickledData (63254)\n", + "\n", + "\n", + "\n", + "N63254->N63255\n", + "\n", + "\n", + "INPUT_WORK\n", + "wg__nodes__job4__properties__parser__value\n", + "\n", + "\n", + "\n", + "N63260\n", + "\n", + "RemoteData (63260)\n", + "@localhost\n", + "\n", + "\n", + "\n", + "N63261\n", + "\n", + "FolderData (63261)\n", + "\n", + "\n", + "\n", + "N63262\n", + "\n", + "SinglefileData (63262)\n", + "stderr\n", + "\n", + "\n", + "\n", + "N63263\n", + "\n", + "SinglefileData (63263)\n", + "stdout\n", + "\n", + "\n", + "\n", + "N63263->N63267\n", + "\n", + "\n", + "INPUT_CALC\n", + "nodes__expression\n", + "\n", + "\n", + "\n", + "N63259->N63260\n", + "\n", + "\n", + "CREATE\n", + "remote_folder\n", + "\n", + "\n", + "\n", + "N63259->N63261\n", + "\n", + "\n", + "CREATE\n", + "retrieved\n", + "\n", + "\n", + "\n", + "N63259->N63262\n", + "\n", + "\n", + "CREATE\n", + "stderr\n", + "\n", + "\n", + "\n", + "N63259->N63263\n", + "\n", + "\n", + "CREATE\n", + "stdout\n", + "\n", + "\n", + "\n", + "N63268\n", + "\n", + "RemoteData (63268)\n", + "@localhost\n", + "\n", + "\n", + "\n", + "N63269\n", + "\n", + "FolderData (63269)\n", + "\n", + "\n", + "\n", + "N63270\n", + "\n", + "SinglefileData (63270)\n", + "stderr\n", + "\n", + "\n", + "\n", + "N63271\n", + "\n", + "SinglefileData (63271)\n", + "stdout\n", + "\n", + "\n", + "\n", + "N63272\n", + "\n", + "Int (63272)\n", + "\n", + "\n", + "\n", + "N63272->N63276\n", + "\n", + "\n", + "INPUT_CALC\n", + "nodes__result\n", + "\n", + "\n", + "\n", + "N63267->N63268\n", + "\n", + "\n", + "CREATE\n", + "remote_folder\n", + "\n", + "\n", + "\n", + "N63267->N63269\n", + "\n", + "\n", + "CREATE\n", + "retrieved\n", + "\n", + "\n", + "\n", + "N63267->N63270\n", + "\n", + "\n", + "CREATE\n", + "stderr\n", + "\n", + "\n", + "\n", + "N63267->N63271\n", + "\n", + "\n", + "CREATE\n", + "stdout\n", + "\n", + "\n", + "\n", + "N63267->N63272\n", + "\n", + "\n", + "CREATE\n", + "result\n", + "\n", + "\n", + "\n", + "N63277\n", + "\n", + "RemoteData (63277)\n", + "@localhost\n", + "\n", + "\n", + "\n", + "N63278\n", + "\n", + "FolderData (63278)\n", + "\n", + "\n", + "\n", + "N63279\n", + "\n", + "SinglefileData (63279)\n", + "stderr\n", + "\n", + "\n", + "\n", + "N63280\n", + "\n", + "SinglefileData (63280)\n", + "stdout\n", + "\n", + "\n", + "\n", + "N63280->N63284\n", + "\n", + "\n", + "INPUT_CALC\n", + "nodes__expression\n", + "\n", + "\n", + "\n", + "N63276->N63277\n", + "\n", + "\n", + "CREATE\n", + "remote_folder\n", + "\n", + "\n", + "\n", + "N63276->N63278\n", + "\n", + "\n", + "CREATE\n", + "retrieved\n", + "\n", + "\n", + "\n", + "N63276->N63279\n", + "\n", + "\n", + "CREATE\n", + "stderr\n", + "\n", + "\n", + "\n", + "N63276->N63280\n", + "\n", + "\n", + "CREATE\n", + "stdout\n", + "\n", + "\n", + "\n", + "N63285\n", + "\n", + "RemoteData (63285)\n", + "@localhost\n", + "\n", + "\n", + "\n", + "N63286\n", + "\n", + "FolderData (63286)\n", + "\n", + "\n", + "\n", + "N63287\n", + "\n", + "SinglefileData (63287)\n", + "stderr\n", + "\n", + "\n", + "\n", + "N63288\n", + "\n", + "SinglefileData (63288)\n", + "stdout\n", + "\n", + "\n", + "\n", + "N63289\n", + "\n", + "Int (63289)\n", + "\n", + "\n", + "\n", + "N63284->N63285\n", + "\n", + "\n", + "CREATE\n", + "remote_folder\n", + "\n", + "\n", + "\n", + "N63284->N63286\n", + "\n", + "\n", + "CREATE\n", + "retrieved\n", + "\n", + "\n", + "\n", + "N63284->N63287\n", + "\n", + "\n", + "CREATE\n", + "stderr\n", + "\n", + "\n", + "\n", + "N63284->N63288\n", + "\n", + "\n", + "CREATE\n", + "stdout\n", + "\n", + "\n", + "\n", + "N63284->N63289\n", + "\n", + "\n", + "CREATE\n", + "result\n", + "\n", + "\n", + "\n" + ], + "text/plain": [ + "" + ] + }, + "execution_count": 7, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "from aiida_workgraph.utils import generate_node_graph\n", + "generate_node_graph(wg.pk)" + ] + }, + { + "cell_type": "markdown", + "id": "46a12532", + "metadata": {}, + "source": [ + "## What's Next\n", + "For more examples of `aiida-shell`, please refer to its [docs](https://aiida-shell.readthedocs.io/en/latest/howto.html#)" + ] + } + ], + "metadata": { + "kernelspec": { + "display_name": "Python 3.10.4 ('scinode')", + "language": "python", + "name": "python3" + }, + "language_info": { + "codemirror_mode": { + "name": "ipython", + "version": 3 + }, + "file_extension": ".py", + "mimetype": "text/x-python", + "name": "python", + "nbconvert_exporter": "python", + "pygments_lexer": "ipython3", + "version": "3.11.0" + }, + "vscode": { + "interpreter": { + "hash": "2f450c1ff08798c4974437dd057310afef0de414c25d1fd960ad375311c3f6ff" + } + } + }, + "nbformat": 4, + "nbformat_minor": 5 +} diff --git a/docs/source/conf.py b/docs/source/conf.py index 52796c07..351ffa54 100644 --- a/docs/source/conf.py +++ b/docs/source/conf.py @@ -15,6 +15,7 @@ import shutil from pathlib import Path + sys.path.insert(0, os.path.abspath("../..")) @@ -24,8 +25,10 @@ copyright = "2023, Xing Wang" author = "Xing Wang" -# The full version, including alpha/beta/rc tags -release = "0.0.1" +# version = "" + +# The master toctree document. +master_doc = "index" # -- General configuration --------------------------------------------------- @@ -57,12 +60,25 @@ # a list of builtin themes. # # html_theme = 'alabaster' -html_theme = "sphinx_rtd_theme" +html_theme = "furo" # Add any paths that contain custom static files (such as style sheets) here, # relative to this directory. They are copied after the builtin static files, # so a file named "default.css" will overwrite the builtin "default.css". html_static_path = ["_static"] +html_css_files = [ + "css/theme.css", +] + +html_theme_options = { + "source_repository": "https://github.com/superstar54/aiida-workgraph/", + "source_branch": "main", + "source_directory": "docs/source", + # "announcement": "Important announcement!", +} + +# pygments_style = "colorful" +# pygments_dark_style = "monokai" # Function to copy HTML files diff --git a/docs/source/development/data_serialization.md b/docs/source/development/data_serialization.md deleted file mode 100644 index 04896a77..00000000 --- a/docs/source/development/data_serialization.md +++ /dev/null @@ -1,25 +0,0 @@ -Data Serialization -=================== - -In AiiDA --------- - -In AiiDA, data serialization is crucial for two main reasons: -- To store data in the database, thereby maintaining data provenance. -- To store intermediate data in checkpoints, enabling the restart of calculations. - -In WorkGraph ------------- - -In WorkGraph, all input data are passed into the `wg` namespace. The `wg` namespace is dynamic and can accept any data type, so we do not enforce validation on the data types. However, in AiiDA, when generating the node graph, only AiiDA data types are displayed. In other words, only AiiDA data types can be linked within the graph. This does not mean we lose data provenance, as WorkGraph itself does not generate any data. Only `calcfunction` and `CalcJob` generate new data, and the input data for these processes are required to be AiiDA data types. Therefore, data provenance is preserved. One can always trace data provenance by checking the input data of the `calcfunction` and `CalcJob`. - -One may question why we don't serialize all data in the `wg` namespace. We choose not to for the following reasons: -- WorkGraph supports non-AiiDA components as nodes, meaning any Python function can be used as a node in the graph. These functions do not require AiiDA data as input, and we do not want to restrict their input data types. -- For AiiDA components (e.g., `CalcJob`, `WorkChain`), serialization methods for some input ports may already be explicitly defined, and we need to respect these serialization methods. - -However, it is still beneficial to ensure that all data inside the `wg` namespace are JSON-serializable to guarantee that checkpoints can be saved and loaded correctly. - -PythonJob ---------- - -A special case is the `PythonJob`, which is a `CalcJob` that runs a Python function on a remote computer. The input data for the function does not need to be of AiiDA data type, and users are not required to provide AiiDA data types as input. When WorkGraph launches the `PythonJob`, it serializes all input data for the function. However, if users provide non-JSON-serializable data as input, the checkpoint will fail. Thus, we need to serialize all input data of the function when initializing the WorkGraph process. diff --git a/docs/source/development/data_serialization.rst b/docs/source/development/data_serialization.rst new file mode 100644 index 00000000..16e0fbb7 --- /dev/null +++ b/docs/source/development/data_serialization.rst @@ -0,0 +1,30 @@ +================== +Data Serialization +================== + +In AiiDA +-------- + +Data serialization in AiiDA is critical for several reasons: + +- **Storing data in the database**: This is important for maintaining data provenance. + +- **Storing intermediate data in checkpoints**: This enables the restart of calculations. + +In WorkGraph +------------ + +In WorkGraph, all input data are passed into the ``wg`` namespace. The ``wg`` namespace is dynamic and can accept any data type, without enforcing validation on the data types. However, in AiiDA, when generating the node graph, only AiiDA data types are displayed, meaning only AiiDA data types can be linked within the graph. This does not imply a loss of data provenance, as WorkGraph itself does not generate any data. Only ``calcfunction`` and ``CalcJob`` generate new data, and the input data for these processes must be AiiDA data types to preserve data provenance. Data provenance can always be traced by checking the input data of the ``calcfunction`` and ``CalcJob``. + +There are reasons why we don't serialize all data in the ``wg`` namespace: + +- **Flexibility for non-AiiDA components**: WorkGraph supports non-AiiDA components as nodes, meaning any Python function can be used as a node in the graph. These functions do not require AiiDA data as input, allowing for a variety of data types. + +- **Respecting existing serialization methods**: For AiiDA components (e.g., ``CalcJob``, ``WorkChain``), some input ports may have explicitly defined serialization methods, which must be respected. + +However, ensuring that all data within the ``wg`` namespace are JSON-serializable is beneficial to guarantee that checkpoints can be saved and loaded correctly. + +PythonJob +--------- + +``PythonJob`` is a special case of ``CalcJob`` that runs a Python function on a remote computer. The input data for the function does not need to be of AiiDA data type, and users are not required to provide AiiDA data types as input. When WorkGraph launches the ``PythonJob``, it serializes all input data for the function. However, if users provide non-JSON-serializable data as input, the checkpoint will fail. Thus, it is necessary to serialize all input data of the function when initializing the WorkGraph process. diff --git a/docs/source/development/index.rst b/docs/source/development/index.rst index b717ffa9..58a1c19d 100644 --- a/docs/source/development/index.rst +++ b/docs/source/development/index.rst @@ -9,3 +9,5 @@ This section contains information for developers. :caption: Contents: data_serialization + pythonjob + shelljob diff --git a/docs/source/built-in/aiida_python.ipynb b/docs/source/development/pythonjob.ipynb similarity index 100% rename from docs/source/built-in/aiida_python.ipynb rename to docs/source/development/pythonjob.ipynb diff --git a/docs/source/built-in/aiida_shell.ipynb b/docs/source/development/shelljob.ipynb similarity index 100% rename from docs/source/built-in/aiida_shell.ipynb rename to docs/source/development/shelljob.ipynb diff --git a/docs/source/gallery.rst b/docs/source/gallery.rst new file mode 100644 index 00000000..5257d7df --- /dev/null +++ b/docs/source/gallery.rst @@ -0,0 +1,71 @@ +========= +Gallery +========= + +Visit the `Workgraph Collections repository `_ to see demonstrations of how to utilize AiiDA Workgraph for different computational codes. + + + +Equation of state +=================================== + +.. raw:: html + +
+ +
+ + +:download:`details ` + + +Elasitc constant +=================================== + +.. raw:: html + +
+ +
+ + +:download:`details ` + + +Projected density of states (PDOS) +=================================== + + +.. raw:: html + +
+ +
+ + +:download:`details ` + + + +Band structure +=================================== +.. raw:: html + +
+ +
+ + +:download:`details ` + + +X-ray photoelectron spectroscopy +=================================== +.. raw:: html + +
+ +
+ + +:download:`details ` diff --git a/docs/source/howto/aiida_shell.ipynb b/docs/source/howto/aiida_shell.ipynb deleted file mode 100644 index 77c047a3..00000000 --- a/docs/source/howto/aiida_shell.ipynb +++ /dev/null @@ -1,809 +0,0 @@ -{ - "cells": [ - { - "cell_type": "markdown", - "id": "22d177dc-6cfb-4de2-9509-f1eb45e10cf2", - "metadata": {}, - "source": [ - "# How to run a shell command using the `ShellJob` Node" - ] - }, - { - "cell_type": "markdown", - "id": "58696c91", - "metadata": {}, - "source": [ - "## Introduction\n", - "`ShellJob` node is a built-in node, which uses the [aiida-shell](https://aiida-shell.readthedocs.io/en/latest/) package to run shell commands easy. Run any shell executable without writing a dedicated plugin or parser.\n", - "\n", - "This tutorial is based on the [docs](https://aiida-shell.readthedocs.io/en/latest/howto.html#) of the `aiida-shell`\n", - "\n", - "Load the AiiDA profile." - ] - }, - { - "cell_type": "code", - "execution_count": 3, - "id": "c6b83fb5", - "metadata": {}, - "outputs": [ - { - "data": { - "text/plain": [ - "Profile" - ] - }, - "execution_count": 3, - "metadata": {}, - "output_type": "execute_result" - } - ], - "source": [ - "%load_ext aiida\n", - "from aiida import load_profile\n", - "load_profile()" - ] - }, - { - "cell_type": "markdown", - "id": "0f46d277", - "metadata": {}, - "source": [ - "## Running a shell command\n", - "Run a shell command without any arguments. Here we run the `date` command to show the date." - ] - }, - { - "cell_type": "code", - "execution_count": 4, - "id": "9d9e24f8", - "metadata": {}, - "outputs": [ - { - "name": "stdout", - "output_type": "stream", - "text": [ - "WorkGraph node created, PK: 20159\n", - "\n", - "Result: Di 11 Jun 2024 14:32:47 CEST\n", - "\n" - ] - } - ], - "source": [ - "from aiida_workgraph import WorkGraph\n", - "\n", - "wg = WorkGraph(name=\"test_shell_date\")\n", - "job1 = wg.nodes.new(\"ShellJob\", command=\"date\")\n", - "wg.submit(wait=True)\n", - "\n", - "# Print out the result:\n", - "print(\"\\nResult: \", job1.node.outputs.stdout.get_content())" - ] - }, - { - "cell_type": "markdown", - "id": "2174a45e", - "metadata": {}, - "source": [ - "## Running a shell command with arguments\n", - "To pass arguments to the shell command, pass them as a list of strings to the arguments keyword:" - ] - }, - { - "cell_type": "code", - "execution_count": 5, - "id": "713da634", - "metadata": {}, - "outputs": [ - { - "name": "stdout", - "output_type": "stream", - "text": [ - "WorkGraph node created, PK: 20169\n", - "\n", - "Result: 2024-06-11\n", - "\n" - ] - } - ], - "source": [ - "# Create a workgraph\n", - "wg = WorkGraph(name=\"test_shell_date_with_arguments\")\n", - "job1 = wg.nodes.new(\"ShellJob\", command=\"date\", arguments=['--iso-8601'])\n", - "wg.submit(wait=True)\n", - "\n", - "# Print out the result:\n", - "print(\"\\nResult: \", job1.node.outputs.stdout.get_content())" - ] - }, - { - "cell_type": "markdown", - "id": "b686f3ba", - "metadata": {}, - "source": [ - "## Running a shell command with files as arguments\n", - "For commands that take arguments that refer to files, pass those files using the nodes keyword. The keyword takes a dictionary of SinglefileData nodes. To specify where on the command line the files should be passed, use placeholder strings in the arguments keyword." - ] - }, - { - "cell_type": "code", - "execution_count": 6, - "id": "11e3bca1-dda6-44e9-9585-54feeda7e7db", - "metadata": {}, - "outputs": [ - { - "name": "stdout", - "output_type": "stream", - "text": [ - "WorkGraph node created, PK: 20181\n", - "\n", - "Result: string astring b\n" - ] - } - ], - "source": [ - "from aiida.orm import SinglefileData\n", - "\n", - "wg = WorkGraph(name=\"test_shell_cat_with_file_arguments\")\n", - "job1 = wg.nodes.new(\"ShellJob\", command=\"cat\",\n", - " arguments=[\"{file_a}\", \"{file_b}\"],\n", - " nodes={\n", - " 'file_a': SinglefileData.from_string('string a'),\n", - " 'file_b': SinglefileData.from_string('string b'),\n", - " },\n", - " )\n", - "wg.submit(wait=True)\n", - "\n", - "# Print out the result:\n", - "print(\"\\nResult: \", job1.node.outputs.stdout.get_content())" - ] - }, - { - "cell_type": "markdown", - "id": "d25beb02-ee82-4a27-ae48-edc5c147904c", - "metadata": {}, - "source": [ - "## Create a workflow\n", - "We want to calculate `(x+y)*z` in two steps using `echo` and `bc` commands.\n", - "\n", - "Step 1: Calculate (x+y) and store it as result\n", - "```\n", - "result=$(echo \"$x + $y\" | bc)\n", - "```\n", - "\n", - "Step 2: Multiply result by z and store the final result\n", - "```\n", - "result=$(echo \"$result * $z\" | bc)\n", - "```\n", - "Each step will invole two `ShellNode`s (`echo` and `bc`).\n", - "\n", - "If one wanted to run this workflow in AiiDA, one would have to write plugins for `echo` and `bc` commands, and a WorkChain to handle the workflow. With aiida-workgraph and the `ShellJob` node, this can be run through AiiDA with the following workgraph:" - ] - }, - { - "cell_type": "code", - "execution_count": 7, - "id": "d8471a01", - "metadata": {}, - "outputs": [ - { - "data": { - "text/html": [ - "\n", - " \n", - " " - ], - "text/plain": [ - "" - ] - }, - "metadata": {}, - "output_type": "display_data" - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "WorkGraph node created, PK: 20196\n" - ] - }, - { - "data": { - "text/plain": [ - "" - ] - }, - "execution_count": 7, - "metadata": {}, - "output_type": "execute_result" - } - ], - "source": [ - "from aiida_workgraph import node, WorkGraph\n", - "from aiida.orm import Int\n", - "from aiida_shell.data import PickledData\n", - "from aiida import load_profile\n", - "\n", - "load_profile()\n", - "\n", - "\n", - "def parser(self, dirpath):\n", - " from aiida.orm import Int\n", - " return {'result': Int((dirpath / 'stdout').read_text().strip())}\n", - "\n", - "# Create a workgraph\n", - "wg = WorkGraph(name=\"shell_add_mutiply_workflow\")\n", - "# echo x + y expression\n", - "job1 = wg.nodes.new(\"ShellJob\", name=\"job1\", command=\"echo\", arguments=[\"{x}\", \"+\", \"{y}\"],\n", - " nodes={'x': Int(2),\n", - " 'y': Int(3)},\n", - " )\n", - "# bc command to calculate the expression\n", - "job2 = wg.nodes.new(\"ShellJob\", name=\"job2\", command=\"bc\", arguments=[\"{expression}\"],\n", - " parser=PickledData(parser),\n", - " nodes={'expression': job1.outputs[\"stdout\"]},\n", - " parser_outputs=[[\"General\", \"result\"]],\n", - " )\n", - "# echo result + z expression\n", - "job3 = wg.nodes.new(\"ShellJob\", name=\"job3\", command=\"echo\",\n", - " arguments=[\"{result}\", \"*\", \"{z}\"],\n", - " nodes={'z': Int(4),\n", - " \"result\": job2.outputs[\"result\"]},\n", - " )\n", - "# bc command to calculate the expression\n", - "job4 = wg.nodes.new(\"ShellJob\", name=\"job4\", command=\"bc\", arguments=[\"{expression}\"],\n", - " parser=PickledData(parser),\n", - " nodes={'expression': job3.outputs[\"stdout\"]},\n", - " parser_outputs=[[\"General\", \"result\"]],\n", - " )\n", - "display(wg.to_html())\n", - "# job2\n", - "wg.submit(wait=True, timeout=100)" - ] - }, - { - "cell_type": "code", - "execution_count": 8, - "id": "75012a4c", - "metadata": {}, - "outputs": [ - { - "name": "stdout", - "output_type": "stream", - "text": [ - "State of WorkGraph : FINISHED\n", - "Result : 20\n" - ] - } - ], - "source": [ - "print(\"State of WorkGraph : {}\".format(wg.state))\n", - "print('Result : {}'.format(job4.node.outputs.result.value))" - ] - }, - { - "cell_type": "code", - "execution_count": 9, - "id": "edc215bf", - "metadata": {}, - "outputs": [ - { - "data": { - "image/svg+xml": [ - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "%3\n", - "\n", - "\n", - "\n", - "N20196\n", - "\n", - "WorkGraph<shell_add_mutiply_workflow> (20196)\n", - "State: finished\n", - "Exit Code: 0\n", - "\n", - "\n", - "\n", - "N20200\n", - "\n", - "ShellJob<echo@localhost> (20200)\n", - "State: finished\n", - "Exit Code: 0\n", - "\n", - "\n", - "\n", - "N20196->N20200\n", - "\n", - "\n", - "CALL_CALC\n", - "job1\n", - "\n", - "\n", - "\n", - "N20208\n", - "\n", - "ShellJob<bc@localhost> (20208)\n", - "State: finished\n", - "Exit Code: 0\n", - "\n", - "\n", - "\n", - "N20196->N20208\n", - "\n", - "\n", - "CALL_CALC\n", - "job2\n", - "\n", - "\n", - "\n", - "N20217\n", - "\n", - "ShellJob<echo@localhost> (20217)\n", - "State: finished\n", - "Exit Code: 0\n", - "\n", - "\n", - "\n", - "N20196->N20217\n", - "\n", - "\n", - "CALL_CALC\n", - "job3\n", - "\n", - "\n", - "\n", - "N20225\n", - "\n", - "ShellJob<bc@localhost> (20225)\n", - "State: finished\n", - "Exit Code: 0\n", - "\n", - "\n", - "\n", - "N20196->N20225\n", - "\n", - "\n", - "CALL_CALC\n", - "job4\n", - "\n", - "\n", - "\n", - "N20231\n", - "\n", - "Int (20231)\n", - "\n", - "\n", - "\n", - "N20196->N20231\n", - "\n", - "\n", - "RETURN\n", - "execution_count\n", - "\n", - "\n", - "\n", - "N20191\n", - "\n", - "Int (20191)\n", - "\n", - "\n", - "\n", - "N20191->N20196\n", - "\n", - "\n", - "INPUT_WORK\n", - "wg__nodes__job1__properties__nodes__value__x\n", - "\n", - "\n", - "\n", - "N20192\n", - "\n", - "Int (20192)\n", - "\n", - "\n", - "\n", - "N20192->N20196\n", - "\n", - "\n", - "INPUT_WORK\n", - "wg__nodes__job1__properties__nodes__value__y\n", - "\n", - "\n", - "\n", - "N20193\n", - "\n", - "PickledData (20193)\n", - "\n", - "\n", - "\n", - "N20193->N20196\n", - "\n", - "\n", - "INPUT_WORK\n", - "wg__nodes__job2__properties__parser__value\n", - "\n", - "\n", - "\n", - "N20194\n", - "\n", - "Int (20194)\n", - "\n", - "\n", - "\n", - "N20194->N20196\n", - "\n", - "\n", - "INPUT_WORK\n", - "wg__nodes__job3__properties__nodes__value__z\n", - "\n", - "\n", - "\n", - "N20195\n", - "\n", - "PickledData (20195)\n", - "\n", - "\n", - "\n", - "N20195->N20196\n", - "\n", - "\n", - "INPUT_WORK\n", - "wg__nodes__job4__properties__parser__value\n", - "\n", - "\n", - "\n", - "N20201\n", - "\n", - "RemoteData (20201)\n", - "@localhost\n", - "\n", - "\n", - "\n", - "N20200->N20201\n", - "\n", - "\n", - "CREATE\n", - "remote_folder\n", - "\n", - "\n", - "\n", - "N20202\n", - "\n", - "FolderData (20202)\n", - "\n", - "\n", - "\n", - "N20200->N20202\n", - "\n", - "\n", - "CREATE\n", - "retrieved\n", - "\n", - "\n", - "\n", - "N20203\n", - "\n", - "SinglefileData (20203)\n", - "stderr\n", - "\n", - "\n", - "\n", - "N20200->N20203\n", - "\n", - "\n", - "CREATE\n", - "stderr\n", - "\n", - "\n", - "\n", - "N20204\n", - "\n", - "SinglefileData (20204)\n", - "stdout\n", - "\n", - "\n", - "\n", - "N20200->N20204\n", - "\n", - "\n", - "CREATE\n", - "stdout\n", - "\n", - "\n", - "\n", - "N20204->N20208\n", - "\n", - "\n", - "INPUT_CALC\n", - "nodes__expression\n", - "\n", - "\n", - "\n", - "N20209\n", - "\n", - "RemoteData (20209)\n", - "@localhost\n", - "\n", - "\n", - "\n", - "N20208->N20209\n", - "\n", - "\n", - "CREATE\n", - "remote_folder\n", - "\n", - "\n", - "\n", - "N20210\n", - "\n", - "FolderData (20210)\n", - "\n", - "\n", - "\n", - "N20208->N20210\n", - "\n", - "\n", - "CREATE\n", - "retrieved\n", - "\n", - "\n", - "\n", - "N20211\n", - "\n", - "SinglefileData (20211)\n", - "stderr\n", - "\n", - "\n", - "\n", - "N20208->N20211\n", - "\n", - "\n", - "CREATE\n", - "stderr\n", - "\n", - "\n", - "\n", - "N20212\n", - "\n", - "SinglefileData (20212)\n", - "stdout\n", - "\n", - "\n", - "\n", - "N20208->N20212\n", - "\n", - "\n", - "CREATE\n", - "stdout\n", - "\n", - "\n", - "\n", - "N20213\n", - "\n", - "Int (20213)\n", - "\n", - "\n", - "\n", - "N20208->N20213\n", - "\n", - "\n", - "CREATE\n", - "result\n", - "\n", - "\n", - "\n", - "N20213->N20217\n", - "\n", - "\n", - "INPUT_CALC\n", - "nodes__result\n", - "\n", - "\n", - "\n", - "N20218\n", - "\n", - "RemoteData (20218)\n", - "@localhost\n", - "\n", - "\n", - "\n", - "N20217->N20218\n", - "\n", - "\n", - "CREATE\n", - "remote_folder\n", - "\n", - "\n", - "\n", - "N20219\n", - "\n", - "FolderData (20219)\n", - "\n", - "\n", - "\n", - "N20217->N20219\n", - "\n", - "\n", - "CREATE\n", - "retrieved\n", - "\n", - "\n", - "\n", - "N20220\n", - "\n", - "SinglefileData (20220)\n", - "stderr\n", - "\n", - "\n", - "\n", - "N20217->N20220\n", - "\n", - "\n", - "CREATE\n", - "stderr\n", - "\n", - "\n", - "\n", - "N20221\n", - "\n", - "SinglefileData (20221)\n", - "stdout\n", - "\n", - "\n", - "\n", - "N20217->N20221\n", - "\n", - "\n", - "CREATE\n", - "stdout\n", - "\n", - "\n", - "\n", - "N20221->N20225\n", - "\n", - "\n", - "INPUT_CALC\n", - "nodes__expression\n", - "\n", - "\n", - "\n", - "N20226\n", - "\n", - "RemoteData (20226)\n", - "@localhost\n", - "\n", - "\n", - "\n", - "N20225->N20226\n", - "\n", - "\n", - "CREATE\n", - "remote_folder\n", - "\n", - "\n", - "\n", - "N20227\n", - "\n", - "FolderData (20227)\n", - "\n", - "\n", - "\n", - "N20225->N20227\n", - "\n", - "\n", - "CREATE\n", - "retrieved\n", - "\n", - "\n", - "\n", - "N20228\n", - "\n", - "SinglefileData (20228)\n", - "stderr\n", - "\n", - "\n", - "\n", - "N20225->N20228\n", - "\n", - "\n", - "CREATE\n", - "stderr\n", - "\n", - "\n", - "\n", - "N20229\n", - "\n", - "SinglefileData (20229)\n", - "stdout\n", - "\n", - "\n", - "\n", - "N20225->N20229\n", - "\n", - "\n", - "CREATE\n", - "stdout\n", - "\n", - "\n", - "\n", - "N20230\n", - "\n", - "Int (20230)\n", - "\n", - "\n", - "\n", - "N20225->N20230\n", - "\n", - "\n", - "CREATE\n", - "result\n", - "\n", - "\n", - "\n" - ], - "text/plain": [ - "" - ] - }, - "execution_count": 9, - "metadata": {}, - "output_type": "execute_result" - } - ], - "source": [ - "from aiida_workgraph.utils import generate_node_graph\n", - "generate_node_graph(wg.pk)" - ] - }, - { - "cell_type": "markdown", - "id": "46a12532", - "metadata": {}, - "source": [ - "## What's Next\n", - "For more examples of `aiida-shell`, please refer to its [docs](https://aiida-shell.readthedocs.io/en/latest/howto.html#)" - ] - } - ], - "metadata": { - "kernelspec": { - "display_name": "Python 3.10.4 ('scinode')", - "language": "python", - "name": "python3" - }, - "language_info": { - "codemirror_mode": { - "name": "ipython", - "version": 3 - }, - "file_extension": ".py", - "mimetype": "text/x-python", - "name": "python", - "nbconvert_exporter": "python", - "pygments_lexer": "ipython3", - "version": "3.1.-1" - }, - "vscode": { - "interpreter": { - "hash": "2f450c1ff08798c4974437dd057310afef0de414c25d1fd960ad375311c3f6ff" - } - } - }, - "nbformat": 4, - "nbformat_minor": 5 -} diff --git a/docs/source/howto/combine_workgraph.ipynb b/docs/source/howto/combine_workgraph.ipynb index 9fc545b1..e666e2bd 100644 --- a/docs/source/howto/combine_workgraph.ipynb +++ b/docs/source/howto/combine_workgraph.ipynb @@ -5,7 +5,7 @@ "id": "22d177dc-6cfb-4de2-9509-f1eb45e10cf2", "metadata": {}, "source": [ - "# How to combine workgraphs\n", + "# Combine workgraphs\n", "## Introduction\n", "There are two ways to combine workgraphs:\n", "- Use the graph builder inside another workgraph. \n", diff --git a/docs/source/howto/context.ipynb b/docs/source/howto/context.ipynb index 57949c95..a2ef7521 100644 --- a/docs/source/howto/context.ipynb +++ b/docs/source/howto/context.ipynb @@ -5,7 +5,7 @@ "id": "22d177dc-6cfb-4de2-9509-f1eb45e10cf2", "metadata": {}, "source": [ - "# How to use `Context` to pass data between nodes" + "# Use `Context` to pass data between nodes" ] }, { diff --git a/docs/source/howto/continue_finished_workgraph.ipynb b/docs/source/howto/continue_finished_workgraph.ipynb index 6fdd656d..996c6df9 100644 --- a/docs/source/howto/continue_finished_workgraph.ipynb +++ b/docs/source/howto/continue_finished_workgraph.ipynb @@ -5,7 +5,7 @@ "id": "22d177dc-6cfb-4de2-9509-f1eb45e10cf2", "metadata": {}, "source": [ - "# How to continue a finished WorkGraph" + "# Continue a finished WorkGraph" ] }, { diff --git a/docs/source/howto/graph_builder.ipynb b/docs/source/howto/graph_builder.ipynb index 3676db65..ef0edbcd 100644 --- a/docs/source/howto/graph_builder.ipynb +++ b/docs/source/howto/graph_builder.ipynb @@ -5,7 +5,7 @@ "id": "22d177dc-6cfb-4de2-9509-f1eb45e10cf2", "metadata": {}, "source": [ - "# How to use Graph Builder" + "# Use Graph Builder to create a dynamic workflow" ] }, { diff --git a/docs/source/howto/if.ipynb b/docs/source/howto/if.ipynb index 026fba6e..85d3216b 100644 --- a/docs/source/howto/if.ipynb +++ b/docs/source/howto/if.ipynb @@ -5,7 +5,7 @@ "id": "22d177dc-6cfb-4de2-9509-f1eb45e10cf2", "metadata": {}, "source": [ - "# How to use `if` statements" + "# Use `if` condition" ] }, { diff --git a/docs/source/howto/index.rst b/docs/source/howto/index.rst index 0f5fe8e7..fba3a0a2 100644 --- a/docs/source/howto/index.rst +++ b/docs/source/howto/index.rst @@ -9,13 +9,11 @@ This section contains a collection of HowTos for various topics. :caption: Contents: graph_builder - if parallel - for + if while + for context - aiida_python - aiida_shell wait combine_workgraph restart diff --git a/docs/source/howto/parallel.ipynb b/docs/source/howto/parallel.ipynb index 777e24d4..3cf3f90b 100644 --- a/docs/source/howto/parallel.ipynb +++ b/docs/source/howto/parallel.ipynb @@ -5,7 +5,7 @@ "id": "22d177dc-6cfb-4de2-9509-f1eb45e10cf2", "metadata": {}, "source": [ - "# How to run nodes in parallel" + "# Run nodes in parallel" ] }, { diff --git a/docs/source/howto/protocol.ipynb b/docs/source/howto/protocol.ipynb index 35796ccd..6a317f7d 100644 --- a/docs/source/howto/protocol.ipynb +++ b/docs/source/howto/protocol.ipynb @@ -5,7 +5,7 @@ "id": "22d177dc-6cfb-4de2-9509-f1eb45e10cf2", "metadata": {}, "source": [ - "# How to use `protocol` to set input parameters" + "# Use `protocol` to set input parameters" ] }, { diff --git a/docs/source/howto/restart.ipynb b/docs/source/howto/restart.ipynb index 49d9c537..4abf2c2c 100644 --- a/docs/source/howto/restart.ipynb +++ b/docs/source/howto/restart.ipynb @@ -5,7 +5,7 @@ "id": "22d177dc-6cfb-4de2-9509-f1eb45e10cf2", "metadata": {}, "source": [ - "# How to save and restart a WorkGraph" + "# Save and restart a WorkGraph" ] }, { diff --git a/docs/source/howto/wait.ipynb b/docs/source/howto/wait.ipynb index 7f901c4e..c3ba44cd 100644 --- a/docs/source/howto/wait.ipynb +++ b/docs/source/howto/wait.ipynb @@ -5,7 +5,7 @@ "id": "22d177dc-6cfb-4de2-9509-f1eb45e10cf2", "metadata": {}, "source": [ - "# How to wait for another node" + "# Wait for another node" ] }, { diff --git a/docs/source/howto/web.ipynb b/docs/source/howto/web.ipynb index d74db830..7fd3627e 100644 --- a/docs/source/howto/web.ipynb +++ b/docs/source/howto/web.ipynb @@ -5,7 +5,7 @@ "id": "22d177dc-6cfb-4de2-9509-f1eb45e10cf2", "metadata": {}, "source": [ - "# How to use Web UI to view the WorkGraph" + "# Use Web UI to view the WorkGraph" ] }, { diff --git a/docs/source/howto/while.ipynb b/docs/source/howto/while.ipynb index 6a595d84..4b1b0171 100644 --- a/docs/source/howto/while.ipynb +++ b/docs/source/howto/while.ipynb @@ -5,7 +5,7 @@ "id": "22d177dc-6cfb-4de2-9509-f1eb45e10cf2", "metadata": {}, "source": [ - "# How to use `while` loop" + "# Use `while` loop" ] }, { diff --git a/docs/source/html/add0.html b/docs/source/html/add0.html index bc21ad0f..dc10ecfe 100644 --- a/docs/source/html/add0.html +++ b/docs/source/html/add0.html @@ -59,7 +59,7 @@ const { RenderUtils } = ReteRenderUtils; const styled = window.styled; - const workgraphData = {"name": "add0", "nodes": {"add0": {"version": "node_graph@0.0.1", "uuid": "79b8b520-230c-11ef-a1fd-906584de3e5b", "name": "add0", "inner_id": 0, "state": "CREATED", "action": "NONE", "error": "", "metadata": {"node_type": "CALCFUNCTION", "catalog": "Others", "identifier": "add", "parent_uuid": "", "platform": "node_graph", "args": ["x", "y"], "kwargs": ["metadata", "metadata.store_provenance", "metadata.description", "metadata.label", "metadata.call_link_label"], "var_args": null, "var_kwargs": null, "group_properties": [], "group_inputs": [], "group_outputs": [], "hash": "79bb9ace-230c-11ef-a1fd-906584de3e5b", "pk": null, "is_aiida_component": true}, "inputs": [{"name": "metadata", "identifier": "General", "uuid": "79b8b714-230c-11ef-a1fd-906584de3e5b", "node_uuid": "79b8b520-230c-11ef-a1fd-906584de3e5b", "type": "INPUT", "link_limit": 1, "links": [], "serialize": {"path": "node_graph.serializer", "name": "serialize_pickle"}, "deserialize": {"path": "node_graph.serializer", "name": "deserialize_pickle"}}, {"name": "metadata.store_provenance", "identifier": "General", "uuid": "79b8b854-230c-11ef-a1fd-906584de3e5b", "node_uuid": "79b8b520-230c-11ef-a1fd-906584de3e5b", "type": "INPUT", "link_limit": 1, "links": [], "serialize": {"path": "node_graph.serializer", "name": "serialize_pickle"}, "deserialize": {"path": "node_graph.serializer", "name": "deserialize_pickle"}}, {"name": "metadata.description", "identifier": "General", "uuid": "79b8b93a-230c-11ef-a1fd-906584de3e5b", "node_uuid": "79b8b520-230c-11ef-a1fd-906584de3e5b", "type": "INPUT", "link_limit": 1, "links": [], "serialize": {"path": "node_graph.serializer", "name": "serialize_pickle"}, "deserialize": {"path": "node_graph.serializer", "name": "deserialize_pickle"}}, {"name": "metadata.label", "identifier": "General", "uuid": "79b8b9d0-230c-11ef-a1fd-906584de3e5b", "node_uuid": "79b8b520-230c-11ef-a1fd-906584de3e5b", "type": "INPUT", "link_limit": 1, "links": [], "serialize": {"path": "node_graph.serializer", "name": "serialize_pickle"}, "deserialize": {"path": "node_graph.serializer", "name": "deserialize_pickle"}}, {"name": "metadata.call_link_label", "identifier": "General", "uuid": "79b8ba66-230c-11ef-a1fd-906584de3e5b", "node_uuid": "79b8b520-230c-11ef-a1fd-906584de3e5b", "type": "INPUT", "link_limit": 1, "links": [], "serialize": {"path": "node_graph.serializer", "name": "serialize_pickle"}, "deserialize": {"path": "node_graph.serializer", "name": "deserialize_pickle"}}, {"name": "x", "identifier": "General", "uuid": "79b8baf2-230c-11ef-a1fd-906584de3e5b", "node_uuid": "79b8b520-230c-11ef-a1fd-906584de3e5b", "type": "INPUT", "link_limit": 1, "links": [], "serialize": {"path": "node_graph.serializer", "name": "serialize_pickle"}, "deserialize": {"path": "node_graph.serializer", "name": "deserialize_pickle"}}, {"name": "y", "identifier": "General", "uuid": "79b8bb9c-230c-11ef-a1fd-906584de3e5b", "node_uuid": "79b8b520-230c-11ef-a1fd-906584de3e5b", "type": "INPUT", "link_limit": 1, "links": [], "serialize": {"path": "node_graph.serializer", "name": "serialize_pickle"}, "deserialize": {"path": "node_graph.serializer", "name": "deserialize_pickle"}}, {"name": "_wait", "identifier": "General", "uuid": "79b8bcb4-230c-11ef-a1fd-906584de3e5b", "node_uuid": "79b8b520-230c-11ef-a1fd-906584de3e5b", "type": "INPUT", "link_limit": 1000000.0, "links": [], "serialize": {"path": "node_graph.serializer", "name": "serialize_pickle"}, "deserialize": {"path": "node_graph.serializer", "name": "deserialize_pickle"}}], "outputs": [{"name": "result", "identifier": "General", "uuid": "79b8bd86-230c-11ef-a1fd-906584de3e5b", "node_uuid": "79b8b520-230c-11ef-a1fd-906584de3e5b", "type": "OUTPUT", "link_limit": 1, "links": [], "serialize": {"path": "node_graph.serializer", "name": "serialize_pickle"}, "deserialize": {"path": "node_graph.serializer", "name": "deserialize_pickle"}}, {"name": "_outputs", "identifier": "General", "uuid": "79b8be12-230c-11ef-a1fd-906584de3e5b", "node_uuid": "79b8b520-230c-11ef-a1fd-906584de3e5b", "type": "OUTPUT", "link_limit": 1, "links": [], "serialize": {"path": "node_graph.serializer", "name": "serialize_pickle"}, "deserialize": {"path": "node_graph.serializer", "name": "deserialize_pickle"}}, {"name": "_wait", "identifier": "General", "uuid": "79b8be94-230c-11ef-a1fd-906584de3e5b", "node_uuid": "79b8b520-230c-11ef-a1fd-906584de3e5b", "type": "OUTPUT", "link_limit": 1, "links": [], "serialize": {"path": "node_graph.serializer", "name": "serialize_pickle"}, "deserialize": {"path": "node_graph.serializer", "name": "deserialize_pickle"}}], "ctrl_inputs": [{"name": "entry", "identifier": "General", "uuid": "79b8bf3e-230c-11ef-a1fd-906584de3e5b", "node_uuid": "79b8b520-230c-11ef-a1fd-906584de3e5b", "type": "INPUT", "link_limit": 1000, "links": [], "serialize": {"path": "node_graph.serializer", "name": "serialize_pickle"}, "deserialize": {"path": "node_graph.serializer", "name": "deserialize_pickle"}}, {"name": "ctrl", "identifier": "General", "uuid": "79b8bfa2-230c-11ef-a1fd-906584de3e5b", "node_uuid": "79b8b520-230c-11ef-a1fd-906584de3e5b", "type": "INPUT", "link_limit": 1000, "links": [], "serialize": {"path": "node_graph.serializer", "name": "serialize_pickle"}, "deserialize": {"path": "node_graph.serializer", "name": "deserialize_pickle"}}], "ctrl_outputs": [{"name": "exit", "identifier": "General", "uuid": "79b8c006-230c-11ef-a1fd-906584de3e5b", "node_uuid": "79b8b520-230c-11ef-a1fd-906584de3e5b", "type": "OUTPUT", "link_limit": 1, "links": [], "serialize": {"path": "node_graph.serializer", "name": "serialize_pickle"}, "deserialize": {"path": "node_graph.serializer", "name": "deserialize_pickle"}}, {"name": "ctrl", "identifier": "General", "uuid": "79b8c060-230c-11ef-a1fd-906584de3e5b", "node_uuid": "79b8b520-230c-11ef-a1fd-906584de3e5b", "type": "OUTPUT", "link_limit": 1000, "links": [], "serialize": {"path": "node_graph.serializer", "name": "serialize_pickle"}, "deserialize": {"path": "node_graph.serializer", "name": "deserialize_pickle"}}], "position": [0, 0], "description": "", "log": "", "hash": "", "to_context": [], "wait": [], "label": "add"}}, "links": []} + const workgraphData = {"name": "add0", "nodes": {"add0": {"version": "node_graph@0.0.1", "uuid": "caeb3090-28f6-11ef-973b-906584de3e5b", "name": "add0", "inner_id": 0, "state": "CREATED", "action": "NONE", "error": "", "metadata": {"node_type": "CALCFUNCTION", "catalog": "Others", "identifier": "add", "parent_uuid": "", "platform": "node_graph", "args": ["x", "y"], "kwargs": ["metadata", "metadata.store_provenance", "metadata.description", "metadata.label", "metadata.call_link_label"], "var_args": null, "var_kwargs": null, "group_properties": [], "group_inputs": [], "group_outputs": [], "hash": "caefc0ce-28f6-11ef-973b-906584de3e5b", "pk": null, "is_aiida_component": true}, "inputs": [{"name": "metadata", "identifier": "General", "uuid": "caeb3432-28f6-11ef-973b-906584de3e5b", "node_uuid": "caeb3090-28f6-11ef-973b-906584de3e5b", "type": "INPUT", "link_limit": 1, "links": [], "serialize": {"path": "node_graph.serializer", "name": "serialize_pickle"}, "deserialize": {"path": "node_graph.serializer", "name": "deserialize_pickle"}}, {"name": "metadata.store_provenance", "identifier": "General", "uuid": "caeb3676-28f6-11ef-973b-906584de3e5b", "node_uuid": "caeb3090-28f6-11ef-973b-906584de3e5b", "type": "INPUT", "link_limit": 1, "links": [], "serialize": {"path": "node_graph.serializer", "name": "serialize_pickle"}, "deserialize": {"path": "node_graph.serializer", "name": "deserialize_pickle"}}, {"name": "metadata.description", "identifier": "General", "uuid": "caeb3798-28f6-11ef-973b-906584de3e5b", "node_uuid": "caeb3090-28f6-11ef-973b-906584de3e5b", "type": "INPUT", "link_limit": 1, "links": [], "serialize": {"path": "node_graph.serializer", "name": "serialize_pickle"}, "deserialize": {"path": "node_graph.serializer", "name": "deserialize_pickle"}}, {"name": "metadata.label", "identifier": "General", "uuid": "caeb3888-28f6-11ef-973b-906584de3e5b", "node_uuid": "caeb3090-28f6-11ef-973b-906584de3e5b", "type": "INPUT", "link_limit": 1, "links": [], "serialize": {"path": "node_graph.serializer", "name": "serialize_pickle"}, "deserialize": {"path": "node_graph.serializer", "name": "deserialize_pickle"}}, {"name": "metadata.call_link_label", "identifier": "General", "uuid": "caeb396e-28f6-11ef-973b-906584de3e5b", "node_uuid": "caeb3090-28f6-11ef-973b-906584de3e5b", "type": "INPUT", "link_limit": 1, "links": [], "serialize": {"path": "node_graph.serializer", "name": "serialize_pickle"}, "deserialize": {"path": "node_graph.serializer", "name": "deserialize_pickle"}}, {"name": "x", "identifier": "General", "uuid": "caeb3a36-28f6-11ef-973b-906584de3e5b", "node_uuid": "caeb3090-28f6-11ef-973b-906584de3e5b", "type": "INPUT", "link_limit": 1, "links": [], "serialize": {"path": "node_graph.serializer", "name": "serialize_pickle"}, "deserialize": {"path": "node_graph.serializer", "name": "deserialize_pickle"}}, {"name": "y", "identifier": "General", "uuid": "caeb3b3a-28f6-11ef-973b-906584de3e5b", "node_uuid": "caeb3090-28f6-11ef-973b-906584de3e5b", "type": "INPUT", "link_limit": 1, "links": [], "serialize": {"path": "node_graph.serializer", "name": "serialize_pickle"}, "deserialize": {"path": "node_graph.serializer", "name": "deserialize_pickle"}}, {"name": "_wait", "identifier": "General", "uuid": "caeb3d10-28f6-11ef-973b-906584de3e5b", "node_uuid": "caeb3090-28f6-11ef-973b-906584de3e5b", "type": "INPUT", "link_limit": 1000000.0, "links": [], "serialize": {"path": "node_graph.serializer", "name": "serialize_pickle"}, "deserialize": {"path": "node_graph.serializer", "name": "deserialize_pickle"}}], "outputs": [{"name": "result", "identifier": "General", "uuid": "caeb3e50-28f6-11ef-973b-906584de3e5b", "node_uuid": "caeb3090-28f6-11ef-973b-906584de3e5b", "type": "OUTPUT", "link_limit": 1, "links": [], "serialize": {"path": "node_graph.serializer", "name": "serialize_pickle"}, "deserialize": {"path": "node_graph.serializer", "name": "deserialize_pickle"}}, {"name": "_outputs", "identifier": "General", "uuid": "caeb3f36-28f6-11ef-973b-906584de3e5b", "node_uuid": "caeb3090-28f6-11ef-973b-906584de3e5b", "type": "OUTPUT", "link_limit": 1, "links": [], "serialize": {"path": "node_graph.serializer", "name": "serialize_pickle"}, "deserialize": {"path": "node_graph.serializer", "name": "deserialize_pickle"}}, {"name": "_wait", "identifier": "General", "uuid": "caeb3ff4-28f6-11ef-973b-906584de3e5b", "node_uuid": "caeb3090-28f6-11ef-973b-906584de3e5b", "type": "OUTPUT", "link_limit": 1, "links": [], "serialize": {"path": "node_graph.serializer", "name": "serialize_pickle"}, "deserialize": {"path": "node_graph.serializer", "name": "deserialize_pickle"}}], "ctrl_inputs": [{"name": "entry", "identifier": "General", "uuid": "caeb4102-28f6-11ef-973b-906584de3e5b", "node_uuid": "caeb3090-28f6-11ef-973b-906584de3e5b", "type": "INPUT", "link_limit": 1000, "links": [], "serialize": {"path": "node_graph.serializer", "name": "serialize_pickle"}, "deserialize": {"path": "node_graph.serializer", "name": "deserialize_pickle"}}, {"name": "ctrl", "identifier": "General", "uuid": "caeb41c0-28f6-11ef-973b-906584de3e5b", "node_uuid": "caeb3090-28f6-11ef-973b-906584de3e5b", "type": "INPUT", "link_limit": 1000, "links": [], "serialize": {"path": "node_graph.serializer", "name": "serialize_pickle"}, "deserialize": {"path": "node_graph.serializer", "name": "deserialize_pickle"}}], "ctrl_outputs": [{"name": "exit", "identifier": "General", "uuid": "caeb4260-28f6-11ef-973b-906584de3e5b", "node_uuid": "caeb3090-28f6-11ef-973b-906584de3e5b", "type": "OUTPUT", "link_limit": 1, "links": [], "serialize": {"path": "node_graph.serializer", "name": "serialize_pickle"}, "deserialize": {"path": "node_graph.serializer", "name": "deserialize_pickle"}}, {"name": "ctrl", "identifier": "General", "uuid": "caeb4300-28f6-11ef-973b-906584de3e5b", "node_uuid": "caeb3090-28f6-11ef-973b-906584de3e5b", "type": "OUTPUT", "link_limit": 1000, "links": [], "serialize": {"path": "node_graph.serializer", "name": "serialize_pickle"}, "deserialize": {"path": "node_graph.serializer", "name": "deserialize_pickle"}}], "position": [0, 0], "description": "", "log": "", "hash": "", "to_context": [], "wait": [], "label": "add"}}, "links": []} // Define Schemes to use in vanilla JS const Schemes = { diff --git a/docs/source/html/add_multiply_workflow.html b/docs/source/html/add_multiply_workflow.html index 24653465..f536bfe5 100644 --- a/docs/source/html/add_multiply_workflow.html +++ b/docs/source/html/add_multiply_workflow.html @@ -59,7 +59,7 @@ const { RenderUtils } = ReteRenderUtils; const styled = window.styled; - const workgraphData = {"name": "add_multiply_workflow", "uuid": "c035e7d4-230c-11ef-ba42-906584de3e5b", "state": "CREATED", "nodes": {"add1": {"label": "add1", "inputs": [{"name": "x", "identifier": "General", "uuid": "c0386a0e-230c-11ef-ba42-906584de3e5b", "node_uuid": "c03865ae-230c-11ef-ba42-906584de3e5b", "type": "INPUT", "link_limit": 1, "links": [], "serialize": {"path": "node_graph.serializer", "name": "serialize_pickle"}, "deserialize": {"path": "node_graph.serializer", "name": "deserialize_pickle"}}, {"name": "y", "identifier": "General", "uuid": "c0386a90-230c-11ef-ba42-906584de3e5b", "node_uuid": "c03865ae-230c-11ef-ba42-906584de3e5b", "type": "INPUT", "link_limit": 1, "links": [], "serialize": {"path": "node_graph.serializer", "name": "serialize_pickle"}, "deserialize": {"path": "node_graph.serializer", "name": "deserialize_pickle"}}], "outputs": [{"name": "result"}], "position": [30, 30]}, "multiply1": {"label": "multiply1", "inputs": [{"name": "x", "identifier": "General", "uuid": "c03aade6-230c-11ef-ba42-906584de3e5b", "node_uuid": "c03aaa26-230c-11ef-ba42-906584de3e5b", "type": "INPUT", "link_limit": 1, "links": [{"from_node": "add1", "from_socket": "result", "from_socket_uuid": "c0386bda-230c-11ef-ba42-906584de3e5b"}], "serialize": {"path": "node_graph.serializer", "name": "serialize_pickle"}, "deserialize": {"path": "node_graph.serializer", "name": "deserialize_pickle"}}, {"name": "y", "identifier": "General", "uuid": "c03aae40-230c-11ef-ba42-906584de3e5b", "node_uuid": "c03aaa26-230c-11ef-ba42-906584de3e5b", "type": "INPUT", "link_limit": 1, "links": [], "serialize": {"path": "node_graph.serializer", "name": "serialize_pickle"}, "deserialize": {"path": "node_graph.serializer", "name": "deserialize_pickle"}}, {"name": "x"}], "outputs": [], "position": [60, 60]}}, "links": [{"from_socket": "result", "from_node": "add1", "from_socket_uuid": "c0386bda-230c-11ef-ba42-906584de3e5b", "to_socket": "x", "to_node": "multiply1", "state": false}]} + const workgraphData = {"name": "add_multiply_workflow", "uuid": "4a569ff4-28f7-11ef-973b-906584de3e5b", "state": "CREATED", "nodes": {"add1": {"label": "add1", "inputs": [{"name": "x", "identifier": "General", "uuid": "4a5a0734-28f7-11ef-973b-906584de3e5b", "node_uuid": "4a59fe88-28f7-11ef-973b-906584de3e5b", "type": "INPUT", "link_limit": 1, "links": [], "serialize": {"path": "node_graph.serializer", "name": "serialize_pickle"}, "deserialize": {"path": "node_graph.serializer", "name": "deserialize_pickle"}}, {"name": "y", "identifier": "General", "uuid": "4a5a07fc-28f7-11ef-973b-906584de3e5b", "node_uuid": "4a59fe88-28f7-11ef-973b-906584de3e5b", "type": "INPUT", "link_limit": 1, "links": [], "serialize": {"path": "node_graph.serializer", "name": "serialize_pickle"}, "deserialize": {"path": "node_graph.serializer", "name": "deserialize_pickle"}}], "outputs": [{"name": "result"}], "position": [30, 30]}, "multiply1": {"label": "multiply1", "inputs": [{"name": "x", "identifier": "General", "uuid": "4a5d3ae4-28f7-11ef-973b-906584de3e5b", "node_uuid": "4a5d351c-28f7-11ef-973b-906584de3e5b", "type": "INPUT", "link_limit": 1, "links": [{"from_node": "add1", "from_socket": "result", "from_socket_uuid": "4a5a09d2-28f7-11ef-973b-906584de3e5b"}], "serialize": {"path": "node_graph.serializer", "name": "serialize_pickle"}, "deserialize": {"path": "node_graph.serializer", "name": "deserialize_pickle"}}, {"name": "y", "identifier": "General", "uuid": "4a5d3b7a-28f7-11ef-973b-906584de3e5b", "node_uuid": "4a5d351c-28f7-11ef-973b-906584de3e5b", "type": "INPUT", "link_limit": 1, "links": [], "serialize": {"path": "node_graph.serializer", "name": "serialize_pickle"}, "deserialize": {"path": "node_graph.serializer", "name": "deserialize_pickle"}}, {"name": "x"}], "outputs": [], "position": [60, 60]}}, "links": [{"from_socket": "result", "from_node": "add1", "from_socket_uuid": "4a5a09d2-28f7-11ef-973b-906584de3e5b", "to_socket": "x", "to_node": "multiply1", "state": false}]} // Define Schemes to use in vanilla JS const Schemes = { diff --git a/docs/source/html/first_workflow.html b/docs/source/html/first_workflow.html index eb62db17..23965c1a 100644 --- a/docs/source/html/first_workflow.html +++ b/docs/source/html/first_workflow.html @@ -59,7 +59,7 @@ const { RenderUtils } = ReteRenderUtils; const styled = window.styled; - const workgraphData = {"name": "first_workflow", "uuid": "79f16d48-230c-11ef-a1fd-906584de3e5b", "state": "CREATED", "nodes": {"add": {"label": "add", "inputs": [{"name": "x", "identifier": "General", "uuid": "7a06e38a-230c-11ef-a1fd-906584de3e5b", "node_uuid": "7a06dfde-230c-11ef-a1fd-906584de3e5b", "type": "INPUT", "link_limit": 1, "links": [], "serialize": {"path": "node_graph.serializer", "name": "serialize_pickle"}, "deserialize": {"path": "node_graph.serializer", "name": "deserialize_pickle"}}, {"name": "y", "identifier": "General", "uuid": "7a06e3e4-230c-11ef-a1fd-906584de3e5b", "node_uuid": "7a06dfde-230c-11ef-a1fd-906584de3e5b", "type": "INPUT", "link_limit": 1, "links": [], "serialize": {"path": "node_graph.serializer", "name": "serialize_pickle"}, "deserialize": {"path": "node_graph.serializer", "name": "deserialize_pickle"}}], "outputs": [{"name": "result"}], "position": [30, 30]}, "multiply": {"label": "multiply", "inputs": [{"name": "x", "identifier": "General", "uuid": "7a092870-230c-11ef-a1fd-906584de3e5b", "node_uuid": "7a0924c4-230c-11ef-a1fd-906584de3e5b", "type": "INPUT", "link_limit": 1, "links": [{"from_node": "add", "from_socket": "result", "from_socket_uuid": "7a06e498-230c-11ef-a1fd-906584de3e5b"}], "serialize": {"path": "node_graph.serializer", "name": "serialize_pickle"}, "deserialize": {"path": "node_graph.serializer", "name": "deserialize_pickle"}}, {"name": "y", "identifier": "General", "uuid": "7a0928c0-230c-11ef-a1fd-906584de3e5b", "node_uuid": "7a0924c4-230c-11ef-a1fd-906584de3e5b", "type": "INPUT", "link_limit": 1, "links": [], "serialize": {"path": "node_graph.serializer", "name": "serialize_pickle"}, "deserialize": {"path": "node_graph.serializer", "name": "deserialize_pickle"}}, {"name": "x"}], "outputs": [], "position": [60, 60]}}, "links": [{"from_socket": "result", "from_node": "add", "from_socket_uuid": "7a06e498-230c-11ef-a1fd-906584de3e5b", "to_socket": "x", "to_node": "multiply", "state": false}]} + const workgraphData = {"name": "first_workflow", "uuid": "ccc2865c-28f6-11ef-973b-906584de3e5b", "state": "CREATED", "nodes": {"add": {"label": "add", "inputs": [{"name": "x", "identifier": "General", "uuid": "cce48360-28f6-11ef-973b-906584de3e5b", "node_uuid": "cce47f50-28f6-11ef-973b-906584de3e5b", "type": "INPUT", "link_limit": 1, "links": [], "serialize": {"path": "node_graph.serializer", "name": "serialize_pickle"}, "deserialize": {"path": "node_graph.serializer", "name": "deserialize_pickle"}}, {"name": "y", "identifier": "General", "uuid": "cce483b0-28f6-11ef-973b-906584de3e5b", "node_uuid": "cce47f50-28f6-11ef-973b-906584de3e5b", "type": "INPUT", "link_limit": 1, "links": [], "serialize": {"path": "node_graph.serializer", "name": "serialize_pickle"}, "deserialize": {"path": "node_graph.serializer", "name": "deserialize_pickle"}}], "outputs": [{"name": "result"}], "position": [30, 30]}, "multiply": {"label": "multiply", "inputs": [{"name": "x", "identifier": "General", "uuid": "cce6fa64-28f6-11ef-973b-906584de3e5b", "node_uuid": "cce6f64a-28f6-11ef-973b-906584de3e5b", "type": "INPUT", "link_limit": 1, "links": [{"from_node": "add", "from_socket": "result", "from_socket_uuid": "cce48478-28f6-11ef-973b-906584de3e5b"}], "serialize": {"path": "node_graph.serializer", "name": "serialize_pickle"}, "deserialize": {"path": "node_graph.serializer", "name": "deserialize_pickle"}}, {"name": "y", "identifier": "General", "uuid": "cce6fabe-28f6-11ef-973b-906584de3e5b", "node_uuid": "cce6f64a-28f6-11ef-973b-906584de3e5b", "type": "INPUT", "link_limit": 1, "links": [], "serialize": {"path": "node_graph.serializer", "name": "serialize_pickle"}, "deserialize": {"path": "node_graph.serializer", "name": "deserialize_pickle"}}, {"name": "x"}], "outputs": [], "position": [60, 60]}}, "links": [{"from_socket": "result", "from_node": "add", "from_socket_uuid": "cce48478-28f6-11ef-973b-906584de3e5b", "to_socket": "x", "to_node": "multiply", "state": false}]} // Define Schemes to use in vanilla JS const Schemes = { diff --git a/docs/source/html/second_workflow.html b/docs/source/html/second_workflow.html index 3740e7ff..772f6479 100644 --- a/docs/source/html/second_workflow.html +++ b/docs/source/html/second_workflow.html @@ -59,7 +59,7 @@ const { RenderUtils } = ReteRenderUtils; const styled = window.styled; - const workgraphData = {"name": "second_workflow", "uuid": "7bd1e174-230c-11ef-a1fd-906584de3e5b", "state": "CREATED", "nodes": {"add": {"label": "add", "inputs": [{"name": "x", "identifier": "General", "uuid": "7bd6e9c6-230c-11ef-a1fd-906584de3e5b", "node_uuid": "7bd6e746-230c-11ef-a1fd-906584de3e5b", "type": "INPUT", "link_limit": 1, "links": [], "serialize": {"path": "node_graph.serializer", "name": "serialize_pickle"}, "deserialize": {"path": "node_graph.serializer", "name": "deserialize_pickle"}}, {"name": "y", "identifier": "General", "uuid": "7bd6eb1a-230c-11ef-a1fd-906584de3e5b", "node_uuid": "7bd6e746-230c-11ef-a1fd-906584de3e5b", "type": "INPUT", "link_limit": 1, "links": [], "serialize": {"path": "node_graph.serializer", "name": "serialize_pickle"}, "deserialize": {"path": "node_graph.serializer", "name": "deserialize_pickle"}}], "outputs": [{"name": "result"}], "position": [30, 30]}, "multiply": {"label": "multiply", "inputs": [{"name": "x", "identifier": "General", "uuid": "7bdb223e-230c-11ef-a1fd-906584de3e5b", "node_uuid": "7bdb1fbe-230c-11ef-a1fd-906584de3e5b", "type": "INPUT", "link_limit": 1, "links": [{"from_node": "add", "from_socket": "result", "from_socket_uuid": "7bd74f6a-230c-11ef-a1fd-906584de3e5b"}], "serialize": {"path": "node_graph.serializer", "name": "serialize_pickle"}, "deserialize": {"path": "node_graph.serializer", "name": "deserialize_pickle"}}, {"name": "y", "identifier": "General", "uuid": "7bdb2392-230c-11ef-a1fd-906584de3e5b", "node_uuid": "7bdb1fbe-230c-11ef-a1fd-906584de3e5b", "type": "INPUT", "link_limit": 1, "links": [], "serialize": {"path": "node_graph.serializer", "name": "serialize_pickle"}, "deserialize": {"path": "node_graph.serializer", "name": "deserialize_pickle"}}, {"name": "x"}], "outputs": [], "position": [60, 60]}}, "links": [{"from_socket": "result", "from_node": "add", "from_socket_uuid": "7bd74f6a-230c-11ef-a1fd-906584de3e5b", "to_socket": "x", "to_node": "multiply", "state": false}]} + const workgraphData = {"name": "second_workflow", "uuid": "b9712cda-28f0-11ef-951e-906584de3e5b", "state": "CREATED", "nodes": {"add": {"label": "add", "inputs": [{"name": "x", "identifier": "General", "uuid": "b973c35a-28f0-11ef-951e-906584de3e5b", "node_uuid": "b973c1b6-28f0-11ef-951e-906584de3e5b", "type": "INPUT", "link_limit": 1, "links": [], "serialize": {"path": "node_graph.serializer", "name": "serialize_pickle"}, "deserialize": {"path": "node_graph.serializer", "name": "deserialize_pickle"}}, {"name": "y", "identifier": "General", "uuid": "b973c436-28f0-11ef-951e-906584de3e5b", "node_uuid": "b973c1b6-28f0-11ef-951e-906584de3e5b", "type": "INPUT", "link_limit": 1, "links": [], "serialize": {"path": "node_graph.serializer", "name": "serialize_pickle"}, "deserialize": {"path": "node_graph.serializer", "name": "deserialize_pickle"}}], "outputs": [{"name": "result"}], "position": [30, 30]}, "multiply": {"label": "multiply", "inputs": [{"name": "x", "identifier": "General", "uuid": "b975ed1a-28f0-11ef-951e-906584de3e5b", "node_uuid": "b975eb8a-28f0-11ef-951e-906584de3e5b", "type": "INPUT", "link_limit": 1, "links": [{"from_node": "add", "from_socket": "result", "from_socket_uuid": "b973dfac-28f0-11ef-951e-906584de3e5b"}], "serialize": {"path": "node_graph.serializer", "name": "serialize_pickle"}, "deserialize": {"path": "node_graph.serializer", "name": "deserialize_pickle"}}, {"name": "y", "identifier": "General", "uuid": "b975edf6-28f0-11ef-951e-906584de3e5b", "node_uuid": "b975eb8a-28f0-11ef-951e-906584de3e5b", "type": "INPUT", "link_limit": 1, "links": [], "serialize": {"path": "node_graph.serializer", "name": "serialize_pickle"}, "deserialize": {"path": "node_graph.serializer", "name": "deserialize_pickle"}}, {"name": "x"}], "outputs": [], "position": [60, 60]}}, "links": [{"from_socket": "result", "from_node": "add", "from_socket_uuid": "b973dfac-28f0-11ef-951e-906584de3e5b", "to_socket": "x", "to_node": "multiply", "state": false}]} // Define Schemes to use in vanilla JS const Schemes = { diff --git a/docs/source/html/test_add_multiply.html b/docs/source/html/test_add_multiply.html index cb31a881..b4a5752c 100644 --- a/docs/source/html/test_add_multiply.html +++ b/docs/source/html/test_add_multiply.html @@ -59,7 +59,7 @@ const { RenderUtils } = ReteRenderUtils; const styled = window.styled; - const workgraphData = {"name": "test_add_multiply", "uuid": "8d0ec416-230c-11ef-a1fd-906584de3e5b", "state": "CREATED", "nodes": {"add1": {"label": "add1", "inputs": [{"name": "x", "identifier": "General", "uuid": "8d1155dc-230c-11ef-a1fd-906584de3e5b", "node_uuid": "8d114326-230c-11ef-a1fd-906584de3e5b", "type": "INPUT", "link_limit": 1, "links": [], "serialize": {"path": "node_graph.serializer", "name": "serialize_pickle"}, "deserialize": {"path": "node_graph.serializer", "name": "deserialize_pickle"}}, {"name": "y", "identifier": "General", "uuid": "8d115654-230c-11ef-a1fd-906584de3e5b", "node_uuid": "8d114326-230c-11ef-a1fd-906584de3e5b", "type": "INPUT", "link_limit": 1, "links": [], "serialize": {"path": "node_graph.serializer", "name": "serialize_pickle"}, "deserialize": {"path": "node_graph.serializer", "name": "deserialize_pickle"}}], "outputs": [{"name": "sum"}], "position": [30, 30]}, "add2": {"label": "add2", "inputs": [{"name": "x", "identifier": "General", "uuid": "8d139bf8-230c-11ef-a1fd-906584de3e5b", "node_uuid": "8d138014-230c-11ef-a1fd-906584de3e5b", "type": "INPUT", "link_limit": 1, "links": [{"from_node": "add1", "from_socket": "sum", "from_socket_uuid": "8d115834-230c-11ef-a1fd-906584de3e5b"}], "serialize": {"path": "node_graph.serializer", "name": "serialize_pickle"}, "deserialize": {"path": "node_graph.serializer", "name": "deserialize_pickle"}}, {"name": "y", "identifier": "General", "uuid": "8d139c98-230c-11ef-a1fd-906584de3e5b", "node_uuid": "8d138014-230c-11ef-a1fd-906584de3e5b", "type": "INPUT", "link_limit": 1, "links": [], "serialize": {"path": "node_graph.serializer", "name": "serialize_pickle"}, "deserialize": {"path": "node_graph.serializer", "name": "deserialize_pickle"}}, {"name": "x"}], "outputs": [], "position": [60, 60]}}, "links": [{"from_socket": "sum", "from_node": "add1", "from_socket_uuid": "8d115834-230c-11ef-a1fd-906584de3e5b", "to_socket": "x", "to_node": "add2", "state": false}]} + const workgraphData = {"name": "test_add_multiply", "uuid": "d45879fe-28f0-11ef-951e-906584de3e5b", "state": "CREATED", "nodes": {"add1": {"label": "add1", "inputs": [{"name": "x", "identifier": "General", "uuid": "d45ce958-28f0-11ef-951e-906584de3e5b", "node_uuid": "d45cb460-28f0-11ef-951e-906584de3e5b", "type": "INPUT", "link_limit": 1, "links": [], "serialize": {"path": "node_graph.serializer", "name": "serialize_pickle"}, "deserialize": {"path": "node_graph.serializer", "name": "deserialize_pickle"}}, {"name": "y", "identifier": "General", "uuid": "d45cea20-28f0-11ef-951e-906584de3e5b", "node_uuid": "d45cb460-28f0-11ef-951e-906584de3e5b", "type": "INPUT", "link_limit": 1, "links": [], "serialize": {"path": "node_graph.serializer", "name": "serialize_pickle"}, "deserialize": {"path": "node_graph.serializer", "name": "deserialize_pickle"}}], "outputs": [{"name": "sum"}], "position": [30, 30]}, "add2": {"label": "add2", "inputs": [{"name": "x", "identifier": "General", "uuid": "d460dd9c-28f0-11ef-951e-906584de3e5b", "node_uuid": "d460bfb0-28f0-11ef-951e-906584de3e5b", "type": "INPUT", "link_limit": 1, "links": [{"from_node": "add1", "from_socket": "sum", "from_socket_uuid": "d45ced5e-28f0-11ef-951e-906584de3e5b"}], "serialize": {"path": "node_graph.serializer", "name": "serialize_pickle"}, "deserialize": {"path": "node_graph.serializer", "name": "deserialize_pickle"}}, {"name": "y", "identifier": "General", "uuid": "d460de64-28f0-11ef-951e-906584de3e5b", "node_uuid": "d460bfb0-28f0-11ef-951e-906584de3e5b", "type": "INPUT", "link_limit": 1, "links": [], "serialize": {"path": "node_graph.serializer", "name": "serialize_pickle"}, "deserialize": {"path": "node_graph.serializer", "name": "deserialize_pickle"}}, {"name": "x"}], "outputs": [], "position": [60, 60]}}, "links": [{"from_socket": "sum", "from_node": "add1", "from_socket_uuid": "d45ced5e-28f0-11ef-951e-906584de3e5b", "to_socket": "x", "to_node": "add2", "state": false}]} // Define Schemes to use in vanilla JS const Schemes = { diff --git a/docs/source/html/third_workflow.html b/docs/source/html/third_workflow.html index fdfc52cd..59f9c223 100644 --- a/docs/source/html/third_workflow.html +++ b/docs/source/html/third_workflow.html @@ -59,7 +59,7 @@ const { RenderUtils } = ReteRenderUtils; const styled = window.styled; - const workgraphData = {"name": "third_workflow", "uuid": "84ce5d66-230c-11ef-a1fd-906584de3e5b", "state": "CREATED", "nodes": {"add": {"label": "add", "inputs": [{"name": "x", "identifier": "General", "uuid": "84d080c8-230c-11ef-a1fd-906584de3e5b", "node_uuid": "84d07f4c-230c-11ef-a1fd-906584de3e5b", "type": "INPUT", "link_limit": 1, "links": [], "serialize": {"path": "node_graph.serializer", "name": "serialize_pickle"}, "deserialize": {"path": "node_graph.serializer", "name": "deserialize_pickle"}}, {"name": "y", "identifier": "General", "uuid": "84d08190-230c-11ef-a1fd-906584de3e5b", "node_uuid": "84d07f4c-230c-11ef-a1fd-906584de3e5b", "type": "INPUT", "link_limit": 1, "links": [], "serialize": {"path": "node_graph.serializer", "name": "serialize_pickle"}, "deserialize": {"path": "node_graph.serializer", "name": "deserialize_pickle"}}], "outputs": [{"name": "remote_folder"}], "position": [30, 30]}, "multiply": {"label": "multiply", "inputs": [{"name": "x", "identifier": "General", "uuid": "84d29778-230c-11ef-a1fd-906584de3e5b", "node_uuid": "84d2961a-230c-11ef-a1fd-906584de3e5b", "type": "INPUT", "link_limit": 1, "links": [], "serialize": {"path": "node_graph.serializer", "name": "serialize_pickle"}, "deserialize": {"path": "node_graph.serializer", "name": "deserialize_pickle"}}, {"name": "y", "identifier": "General", "uuid": "84d2982c-230c-11ef-a1fd-906584de3e5b", "node_uuid": "84d2961a-230c-11ef-a1fd-906584de3e5b", "type": "INPUT", "link_limit": 1, "links": [], "serialize": {"path": "node_graph.serializer", "name": "serialize_pickle"}, "deserialize": {"path": "node_graph.serializer", "name": "deserialize_pickle"}}, {"name": "parent_folder"}], "outputs": [], "position": [60, 60]}}, "links": [{"from_socket": "remote_folder", "from_node": "add", "from_socket_uuid": "84d0a04e-230c-11ef-a1fd-906584de3e5b", "to_socket": "parent_folder", "to_node": "multiply", "state": false}]} + const workgraphData = {"name": "third_workflow", "uuid": "c77c52c8-28f0-11ef-951e-906584de3e5b", "state": "CREATED", "nodes": {"add": {"label": "add", "inputs": [{"name": "x", "identifier": "General", "uuid": "c77fa14e-28f0-11ef-951e-906584de3e5b", "node_uuid": "c77f9eb0-28f0-11ef-951e-906584de3e5b", "type": "INPUT", "link_limit": 1, "links": [], "serialize": {"path": "node_graph.serializer", "name": "serialize_pickle"}, "deserialize": {"path": "node_graph.serializer", "name": "deserialize_pickle"}}, {"name": "y", "identifier": "General", "uuid": "c77fa298-28f0-11ef-951e-906584de3e5b", "node_uuid": "c77f9eb0-28f0-11ef-951e-906584de3e5b", "type": "INPUT", "link_limit": 1, "links": [], "serialize": {"path": "node_graph.serializer", "name": "serialize_pickle"}, "deserialize": {"path": "node_graph.serializer", "name": "deserialize_pickle"}}], "outputs": [{"name": "remote_folder"}], "position": [30, 30]}, "multiply": {"label": "multiply", "inputs": [{"name": "x", "identifier": "General", "uuid": "c782c946-28f0-11ef-951e-906584de3e5b", "node_uuid": "c782c70c-28f0-11ef-951e-906584de3e5b", "type": "INPUT", "link_limit": 1, "links": [], "serialize": {"path": "node_graph.serializer", "name": "serialize_pickle"}, "deserialize": {"path": "node_graph.serializer", "name": "deserialize_pickle"}}, {"name": "y", "identifier": "General", "uuid": "c782ca90-28f0-11ef-951e-906584de3e5b", "node_uuid": "c782c70c-28f0-11ef-951e-906584de3e5b", "type": "INPUT", "link_limit": 1, "links": [], "serialize": {"path": "node_graph.serializer", "name": "serialize_pickle"}, "deserialize": {"path": "node_graph.serializer", "name": "deserialize_pickle"}}, {"name": "parent_folder"}], "outputs": [], "position": [60, 60]}}, "links": [{"from_socket": "remote_folder", "from_node": "add", "from_socket_uuid": "c77fd330-28f0-11ef-951e-906584de3e5b", "to_socket": "parent_folder", "to_node": "multiply", "state": false}]} // Define Schemes to use in vanilla JS const Schemes = { diff --git a/docs/source/index.rst b/docs/source/index.rst index 37a34a57..aa54eef2 100644 --- a/docs/source/index.rst +++ b/docs/source/index.rst @@ -1,8 +1,8 @@ -Welcome to AiiDA WorkGraph's documentation! +AiiDA WorkGraph =========================================== -Provides the third workflow component: ``WorkGraph``, to design flexible node-based workflows using AiiDA. +Efficiently design and manage flexible, node-based workflows with AiiDA, featuring an interactive GUI, checkpoints, provenance tracking, and remote execution capabilities. .. raw:: html @@ -10,34 +10,100 @@ Provides the third workflow component: ``WorkGraph``, to design flexible node-ba +Key Features +------------ -In AiiDA, there are two workflow components: `workfunction` and `WorkChain`. Workfunction is easy to implement but it does not support automatic checkpointing, which is important for long-running calculations. Workchain supports automatic checkpointing but it is difficult to implement and also not as flexible as the `workfunction`. AiiDA-WorkGraph provides the third component: `WorkGraph`. It is easy to implement and supports automatic checkpointing. It is also flexible and can be used to design complex workflows. Check this `blog `_ post for more details. +- **Easy to use**: Create workflows by linking the input and output socket of different tasks. +- **Flexible**: Extend (modify) the workflow by adding (editing) tasks and links, or combine multiple workflows together. +- **Interactive GUI**: Visualize and interact with the workflow using the GUI. +- **Checkpoints**: Save the workflow state, and resume the workflow from the last checkpoint. +- **Provenance**: Track the provenance of the workflow. +- **Remote execution**: Execute the task (Python function, Shell command) on a remote machine. +Check this `blog `_ post for the comparison between WorkGraph and AiiDA's WorkChain. -Visit the `Workgraph Collections repository `_ to see demonstrations of how to utilize AiiDA Workgraph for different computational codes. + + +Sections +======== + + .. container:: tocdescr + + .. container:: descr + + :doc:`/quick_start` + A quick start guide to get you up and running with AiiDA WorkGraph. + + .. container:: descr + + :doc:`/installation` + Installation instructions for AiiDA WorkGraph. + + .. container:: descr + + :doc:`/tutorial/index` + A step-by-step guide to creating a simple workflow. + + .. container:: descr + + :doc:`/built-in/index` + Run a Python function, Shell command on a remote computer + + .. container:: descr + + :doc:`/howto/index` + How-to guides for AiiDA WorkGraph. + + + .. container:: descr + + :doc:`concept/index` + Concepts and terminologies used in AiiDA WorkGraph. + + .. container:: descr + + :doc:`development/index` + Development guide for AiiDA WorkGraph. + + .. container:: descr + + :doc:`gallery` + Gallery of workflows created using AiiDA WorkGraph. + + .. container:: descr + + :doc:`blog/index` + Blog posts related to AiiDA WorkGraph. + + + .. container:: descr + + :doc:`faqs` + Frequently asked questions about AiiDA WorkGraph. .. toctree:: :maxdepth: 1 :caption: Contents: + :hidden: quick_start installation - zero_to_hero tutorial/index - howto/index built-in/index - blog/index + howto/index concept/index development/index + gallery + blog/index faqs + Indices and tables -================== +-------------------- * :ref:`genindex` * :ref:`modindex` -* :ref:`search` diff --git a/docs/source/quick_start.ipynb b/docs/source/quick_start.ipynb index e7b8418b..20c86865 100644 --- a/docs/source/quick_start.ipynb +++ b/docs/source/quick_start.ipynb @@ -30,7 +30,7 @@ }, { "cell_type": "code", - "execution_count": 1, + "execution_count": 3, "id": "c6b83fb5", "metadata": {}, "outputs": [ @@ -40,13 +40,12 @@ "Profile" ] }, - "execution_count": 1, + "execution_count": 3, "metadata": {}, "output_type": "execute_result" } ], "source": [ - "%load_ext aiida\n", "from aiida import load_profile\n", "load_profile()" ] @@ -71,7 +70,7 @@ }, { "cell_type": "code", - "execution_count": 2, + "execution_count": 4, "id": "11e3bca1-dda6-44e9-9585-54feeda7e7db", "metadata": {}, "outputs": [], @@ -96,16 +95,12 @@ "source": [ "\n", "#### Visualize the node\n", - "If you are running in a Jupiter notebook, you can visualize the node by adding the following code to the last line of the cell:\n", - "\n", - "```python\n", - "add.node()\n", - "```\n" + "If you are running in a Jupiter notebook, you can visualize the node by adding the following code to the last line of the cell." ] }, { "cell_type": "code", - "execution_count": 3, + "execution_count": 5, "id": "b6eb5dad", "metadata": {}, "outputs": [ @@ -124,10 +119,10 @@ " " ], "text/plain": [ - "" + "" ] }, - "execution_count": 3, + "execution_count": 5, "metadata": {}, "output_type": "execute_result" } @@ -137,7 +132,7 @@ "# export the node to html file so that it can be visualized in a browser\n", "add.node().to_html()\n", "\n", - "# visualize the node in jupyter-notebook\n", + "# comment out the following line to visualize the node in Jupiter notebook\n", "# add.node()" ] }, @@ -151,7 +146,7 @@ }, { "cell_type": "code", - "execution_count": 4, + "execution_count": 6, "id": "13adc082", "metadata": {}, "outputs": [ @@ -170,49 +165,6 @@ "print(\"Outputs:\", add1.outputs.keys())" ] }, - { - "cell_type": "markdown", - "id": "74c443e8", - "metadata": {}, - "source": [ - "If you want to change the name of the output sockets, or if there are more than one output. You must define the outputs explicitly.\n", - "For example:" - ] - }, - { - "cell_type": "code", - "execution_count": 5, - "id": "eef6b12f", - "metadata": {}, - "outputs": [ - { - "name": "stdout", - "output_type": "stream", - "text": [ - "Inputs: ['metadata', 'metadata.store_provenance', 'metadata.description', 'metadata.label', 'metadata.call_link_label', 'x', 'y', '_wait']\n", - "Outputs: ['sum', 'difference', '_outputs', '_wait']\n" - ] - } - ], - "source": [ - "# define add calcfunction node\n", - "@node.calcfunction(outputs=[[\"General\", \"sum\"],\n", - " [\"General\", \"difference\"]])\n", - "def add_minus(x, y):\n", - " return {\"sum\": x + y, \"difference\": x - y}\n", - "\n", - "print(\"Inputs:\", add_minus.node().inputs.keys())\n", - "print(\"Outputs:\", add_minus.node().outputs.keys())" - ] - }, - { - "cell_type": "markdown", - "id": "d52a0d85", - "metadata": {}, - "source": [ - " Each output is defined by two values: e.g. `[\"General\", \"sum\"]`, where the first value `General` indicates the data type, and the second value is the name of the socket. The data type tell the code how to display the socket in the GUI and to serialize data into database. We use `General` for any data type." - ] - }, { "cell_type": "markdown", "id": "65f4c44d", @@ -223,20 +175,12 @@ "\n", "- create a empty `WorkGraph`\n", "- add nodes: `add` and `multiply`.\n", - "- link the output of the `add` node to one of the `x` input of the `multiply` node.\n", - "\n", - "\n", - "#### Visualize the workgraph\n", - "If you are running in a Jupiter notebook, you can visualize the workgraph by adding the following code to the last line of the cell:\n", - "\n", - "```python\n", - "wg\n", - "```\n" + "- link the output of the `add` node to one of the `x` input of the `multiply` node.\n" ] }, { "cell_type": "code", - "execution_count": 6, + "execution_count": 13, "id": "8ee799d2-0b5b-4609-957f-6b3f2cd451f0", "metadata": {}, "outputs": [ @@ -247,7 +191,7 @@ " " + "" ] }, - "execution_count": 6, + "execution_count": 13, "metadata": {}, "output_type": "execute_result" } @@ -267,14 +211,15 @@ "from aiida_workgraph import WorkGraph\n", "from aiida.orm import Int\n", "\n", - "wg = WorkGraph(\"first_workflow\")\n", - "wg.nodes.new(add, name=\"add\", x=Int(2.0), y=Int(3.0))\n", - "wg.nodes.new(multiply, name=\"multiply\", y=Int(4.0))\n", - "wg.links.new(wg.nodes[\"add\"].outputs[0], wg.nodes[\"multiply\"].inputs[\"x\"])\n", + "\n", + "wg = WorkGraph(\"add_multiply_workflow\")\n", + "add_node = wg.nodes.new(add, name=\"add1\")\n", + "# link the output of the `add` node to one of the `x` input of the `multiply` node.\n", + "wg.nodes.new(multiply, name=\"multiply1\", x = add_node.outputs[\"result\"])\n", "\n", "# export the workgraph to html file so that it can be visualized in a browser\n", "wg.to_html()\n", - "# visualize the workgraph in jupyter-notebook\n", + "# comment out the following line to visualize the workgraph in jupyter-notebook\n", "# wg" ] }, @@ -288,7 +233,7 @@ }, { "cell_type": "code", - "execution_count": 7, + "execution_count": 14, "id": "9ebf35aa", "metadata": {}, "outputs": [ @@ -296,19 +241,27 @@ "name": "stdout", "output_type": "stream", "text": [ - "WorkGraph node created, PK: 55991\n", + "WorkGraph node created, PK: 63312\n", "State of WorkGraph: FINISHED\n", - "Result of add : uuid: 0aa42be6-02e4-4940-8623-12384d932f57 (pk: 55993) value: 5\n", - "Result of multiply : uuid: a6e439d0-6a2a-40ac-be53-f50ee5c031bc (pk: 55995) value: 20\n" + "Result of add : uuid: 056df9b3-85d2-479e-a4fc-a4d78782deaa (pk: 63314) value: 5\n", + "Result of multiply : uuid: 7e0c4aa6-0060-4527-b633-9ba6899299d1 (pk: 63316) value: 20\n" ] } ], "source": [ - "wg.submit(wait=True)\n", + "from aiida.orm import Int\n", + "\n", + "#------------------------- Submit the calculation -------------------\n", + "wg.submit(inputs = {\"add1\": {\"x\": Int(2),\n", + " \"y\": Int(3)\n", + " },\n", + " \"multiply1\": {\"y\": Int(4)}\n", + " },\n", + " wait=True)\n", "\n", "print(\"State of WorkGraph: {}\".format(wg.state))\n", - "print('Result of add : {}'.format(wg.nodes[\"add\"].outputs[0].value))\n", - "print('Result of multiply : {}'.format(wg.nodes[\"multiply\"].outputs[0].value))" + "print('Result of add : {}'.format(wg.nodes[\"add1\"].outputs[0].value))\n", + "print('Result of multiply : {}'.format(wg.nodes[\"multiply1\"].outputs[0].value))" ] }, { @@ -334,153 +287,147 @@ "\n", "\n", - "\n", - "\n", - "\n", - "\n", + "\n", + "\n", + "\n", + "\n", "\n", - "N55991\n", - "\n", - "WorkGraph<first_workflow> (55991)\n", - "State: finished\n", - "Exit Code: 0\n", + "N62800\n", + "\n", + "WorkGraph<first_workflow> (62800)\n", + "State: finished\n", + "Exit Code: 0\n", "\n", - "\n", + "\n", "\n", - "N55992\n", - "\n", - "add (55992)\n", - "State: finished\n", - "Exit Code: 0\n", + "N62805\n", + "\n", + "add (62805)\n", + "State: finished\n", + "Exit Code: 0\n", "\n", - "\n", - "\n", - "N55991->N55992\n", - "\n", - "\n", - "CALL_CALC\n", - "add\n", + "\n", + "\n", + "N62800->N62805\n", + "\n", + "\n", + "CALL_CALC\n", + "add\n", "\n", - "\n", + "\n", "\n", - "N55994\n", - "\n", - "multiply (55994)\n", - "State: finished\n", - "Exit Code: 0\n", + "N62807\n", + "\n", + "multiply (62807)\n", + "State: finished\n", + "Exit Code: 0\n", "\n", - "\n", + "\n", "\n", - "N55991->N55994\n", - "\n", - "\n", - "CALL_CALC\n", - "multiply\n", + "N62800->N62807\n", + "\n", + "\n", + "CALL_CALC\n", + "multiply\n", "\n", - "\n", + "\n", "\n", - "N55996\n", - "\n", - "Int (55996)\n", - "value: 0\n", + "N62814\n", + "\n", + "Int (62814)\n", "\n", - "\n", - "\n", - "N55991->N55996\n", - "\n", - "\n", - "RETURN\n", - "execution_count\n", + "\n", + "\n", + "N62800->N62814\n", + "\n", + "\n", + "RETURN\n", + "execution_count\n", "\n", - "\n", + "\n", "\n", - "N55988\n", - "\n", - "Int (55988)\n", - "value: 2\n", + "N62797\n", + "\n", + "Int (62797)\n", "\n", - "\n", + "\n", "\n", - "N55988->N55991\n", - "\n", - "\n", - "INPUT_WORK\n", - "wg__nodes__add__properties__x__value\n", + "N62797->N62800\n", + "\n", + "\n", + "INPUT_WORK\n", + "wg__nodes__add__properties__x__value\n", "\n", - "\n", + "\n", "\n", - "N55989\n", - "\n", - "Int (55989)\n", - "value: 3\n", + "N62798\n", + "\n", + "Int (62798)\n", "\n", - "\n", - "\n", - "N55989->N55991\n", - "\n", - "\n", - "INPUT_WORK\n", - "wg__nodes__add__properties__y__value\n", + "\n", + "\n", + "N62798->N62800\n", + "\n", + "\n", + "INPUT_WORK\n", + "wg__nodes__add__properties__y__value\n", "\n", - "\n", + "\n", "\n", - "N55990\n", - "\n", - "Int (55990)\n", - "value: 4\n", + "N62799\n", + "\n", + "Int (62799)\n", "\n", - "\n", - "\n", - "N55990->N55991\n", - "\n", - "\n", - "INPUT_WORK\n", - "wg__nodes__multiply__properties__y__value\n", + "\n", + "\n", + "N62799->N62800\n", + "\n", + "\n", + "INPUT_WORK\n", + "wg__nodes__multiply__properties__y__value\n", "\n", - "\n", + "\n", "\n", - "N55993\n", - "\n", - "Int (55993)\n", - "value: 5\n", - "\n", - "\n", - "\n", - "N55993->N55994\n", - "\n", - "\n", - "INPUT_CALC\n", - "x\n", + "N62806\n", + "\n", + "Int (62806)\n", "\n", - "\n", + "\n", "\n", - "N55992->N55993\n", - "\n", - "\n", - "CREATE\n", - "result\n", + "N62806->N62807\n", + "\n", + "\n", + "INPUT_CALC\n", + "x\n", "\n", - "\n", + "\n", + "\n", + "N62805->N62806\n", + "\n", + "\n", + "CREATE\n", + "result\n", + "\n", + "\n", "\n", - "N55995\n", - "\n", - "Int (55995)\n", - "value: 20\n", + "N62809\n", + "\n", + "Int (62809)\n", "\n", - "\n", - "\n", - "N55994->N55995\n", - "\n", - "\n", - "CREATE\n", - "result\n", + "\n", + "\n", + "N62807->N62809\n", + "\n", + "\n", + "CREATE\n", + "result\n", "\n", "\n", "\n" ], "text/plain": [ - "" + "" ] }, "execution_count": 8, @@ -525,7 +472,7 @@ " " ], "text/plain": [ - "" + "" ] }, "execution_count": 9, @@ -591,9 +538,9 @@ "name": "stdout", "output_type": "stream", "text": [ - "WorkGraph node created, PK: 56000\n", + "WorkGraph node created, PK: 62822\n", "\n", - "Result of multiply is uuid: f6d5460f-c3bd-4982-a655-5af420586c9e (pk: 56016) value: 20 \n", + "Result of multiply is uuid: 02b66795-304a-497c-8884-c666e5861f9b (pk: 62854) value: 20 \n", "\n", "\n" ] @@ -607,203 +554,197 @@ "\n", "\n", - "\n", - "\n", - "\n", - "\n", + "\n", + "\n", + "\n", + "\n", "\n", - "N56000\n", - "\n", - "WorkGraph<second_workflow> (56000)\n", - "State: finished\n", - "Exit Code: 0\n", + "N62822\n", + "\n", + "WorkGraph<second_workflow> (62822)\n", + "State: finished\n", + "Exit Code: 0\n", "\n", - "\n", - "\n", - "N56005\n", - "\n", - "PythonJob<add> (56005)\n", - "State: finished\n", - "Exit Code: 0\n", + "\n", + "\n", + "N62832\n", + "\n", + "PythonJob<add> (62832)\n", + "State: finished\n", + "Exit Code: 0\n", "\n", - "\n", - "\n", - "N56000->N56005\n", - "\n", - "\n", - "CALL_CALC\n", - "add\n", + "\n", + "\n", + "N62822->N62832\n", + "\n", + "\n", + "CALL_CALC\n", + "add\n", "\n", - "\n", + "\n", "\n", - "N56013\n", + "N62848\n", "\n", - "PythonJob<multiply> (56013)\n", + "PythonJob<multiply> (62848)\n", "State: finished\n", "Exit Code: 0\n", "\n", - "\n", - "\n", - "N56000->N56013\n", - "\n", + "\n", + "\n", + "N62822->N62848\n", + "\n", "\n", "CALL_CALC\n", "multiply\n", "\n", - "\n", + "\n", "\n", - "N56017\n", - "\n", - "Int (56017)\n", - "value: 0\n", + "N62861\n", + "\n", + "Int (62861)\n", "\n", - "\n", - "\n", - "N56000->N56017\n", - "\n", - "\n", - "RETURN\n", - "execution_count\n", + "\n", + "\n", + "N62822->N62861\n", + "\n", + "\n", + "RETURN\n", + "execution_count\n", "\n", - "\n", + "\n", "\n", - "N55997\n", - "\n", - "Int (55997)\n", - "value: 2\n", + "N62819\n", + "\n", + "Int (62819)\n", "\n", - "\n", + "\n", "\n", - "N55997->N56000\n", - "\n", - "\n", - "INPUT_WORK\n", - "wg__nodes__add__properties__x__value\n", + "N62819->N62822\n", + "\n", + "\n", + "INPUT_WORK\n", + "wg__nodes__add__properties__x__value\n", "\n", - "\n", + "\n", "\n", - "N55998\n", - "\n", - "Int (55998)\n", - "value: 3\n", + "N62820\n", + "\n", + "Int (62820)\n", "\n", - "\n", - "\n", - "N55998->N56000\n", - "\n", - "\n", - "INPUT_WORK\n", - "wg__nodes__add__properties__y__value\n", + "\n", + "\n", + "N62820->N62822\n", + "\n", + "\n", + "INPUT_WORK\n", + "wg__nodes__add__properties__y__value\n", "\n", - "\n", + "\n", "\n", - "N55999\n", - "\n", - "Int (55999)\n", - "value: 4\n", + "N62821\n", + "\n", + "Int (62821)\n", "\n", - "\n", - "\n", - "N55999->N56000\n", - "\n", - "\n", - "INPUT_WORK\n", - "wg__nodes__multiply__properties__y__value\n", + "\n", + "\n", + "N62821->N62822\n", + "\n", + "\n", + "INPUT_WORK\n", + "wg__nodes__multiply__properties__y__value\n", "\n", - "\n", - "\n", - "N56006\n", + "\n", + "\n", + "N62834\n", "\n", - "RemoteData (56006)\n", + "RemoteData (62834)\n", "@localhost\n", "\n", - "\n", - "\n", - "N56007\n", - "\n", - "FolderData (56007)\n", - "\n", - "\n", - "\n", - "N56008\n", - "\n", - "Int (56008)\n", - "value: 5\n", - "\n", - "\n", - "\n", - "N56008->N56013\n", - "\n", - "\n", - "INPUT_CALC\n", - "function_kwargs__x\n", - "\n", - "\n", - "\n", - "N56005->N56006\n", - "\n", - "\n", + "\n", + "\n", + "N62832->N62834\n", + "\n", + "\n", "CREATE\n", "remote_folder\n", "\n", - "\n", - "\n", - "N56005->N56007\n", - "\n", - "\n", + "\n", + "\n", + "N62836\n", + "\n", + "FolderData (62836)\n", + "\n", + "\n", + "\n", + "N62832->N62836\n", + "\n", + "\n", "CREATE\n", "retrieved\n", "\n", - "\n", - "\n", - "N56005->N56008\n", - "\n", - "\n", + "\n", + "\n", + "N62838\n", + "\n", + "Int (62838)\n", + "\n", + "\n", + "\n", + "N62832->N62838\n", + "\n", + "\n", "CREATE\n", "result\n", "\n", - "\n", + "\n", + "\n", + "N62838->N62848\n", + "\n", + "\n", + "INPUT_CALC\n", + "function_kwargs__x\n", + "\n", + "\n", "\n", - "N56014\n", + "N62850\n", "\n", - "RemoteData (56014)\n", + "RemoteData (62850)\n", "@localhost\n", "\n", - "\n", + "\n", "\n", - "N56015\n", + "N62852\n", "\n", - "FolderData (56015)\n", + "FolderData (62852)\n", "\n", - "\n", + "\n", "\n", - "N56016\n", - "\n", - "Int (56016)\n", - "value: 20\n", + "N62854\n", + "\n", + "Int (62854)\n", "\n", - "\n", + "\n", "\n", - "N56013->N56014\n", + "N62848->N62850\n", "\n", "\n", "CREATE\n", "remote_folder\n", "\n", - "\n", - "\n", - "N56013->N56015\n", + "\n", + "\n", + "N62848->N62852\n", "\n", "\n", "CREATE\n", "retrieved\n", "\n", - "\n", - "\n", - "N56013->N56016\n", - "\n", - "\n", + "\n", + "\n", + "N62848->N62854\n", + "\n", + "\n", "CREATE\n", "result\n", "\n", @@ -811,7 +752,7 @@ "\n" ], "text/plain": [ - "" + "" ] }, "execution_count": 10, @@ -876,7 +817,7 @@ " " ], "text/plain": [ - "" + "" ] }, "execution_count": 11, @@ -929,9 +870,9 @@ "name": "stdout", "output_type": "stream", "text": [ - "WorkGraph node created, PK: 56022\n", + "WorkGraph node created, PK: 62866\n", "\n", - "Result of multiply is uuid: 646dccc0-8a55-411b-a777-b61b034d9b1e (pk: 56038) value: 17 \n", + "Result of multiply is uuid: df267dfa-0f58-4902-842c-35e33a6c1d8e (pk: 62898) value: 17 \n", "\n", "\n" ] @@ -977,7 +918,7 @@ " " ], "text/plain": [ - "" + "" ] }, "execution_count": 13, @@ -1017,8 +958,8 @@ "name": "stdout", "output_type": "stream", "text": [ - "WorkGraph node created, PK: 56043\n", - "Result of node add1: uuid: 2cb7c68e-d198-4b80-973a-e3a78f872c50 (pk: 56051) value: 8\n" + "WorkGraph node created, PK: 62908\n", + "Result of node add1: uuid: 153aed8c-6246-4f19-bb4a-f500b4ae794a (pk: 62924) value: 8\n" ] } ], @@ -1050,233 +991,227 @@ "\n", "\n", - "\n", - "\n", - "\n", - "\n", + "\n", + "\n", + "\n", + "\n", "\n", - "N56043\n", - "\n", - "WorkGraph<test_add_multiply> (56043)\n", - "State: finished\n", - "Exit Code: 0\n", + "N62908\n", + "\n", + "WorkGraph<test_add_multiply> (62908)\n", + "State: finished\n", + "Exit Code: 0\n", "\n", - "\n", - "\n", - "N56044\n", - "\n", - "ArithmeticAddCalculation (56044)\n", - "State: finished\n", - "Exit Code: 0\n", + "\n", + "\n", + "N62910\n", + "\n", + "ArithmeticAddCalculation (62910)\n", + "State: finished\n", + "Exit Code: 0\n", "\n", - "\n", - "\n", - "N56043->N56044\n", - "\n", - "\n", - "CALL_CALC\n", - "add1\n", + "\n", + "\n", + "N62908->N62910\n", + "\n", + "\n", + "CALL_CALC\n", + "add1\n", "\n", - "\n", - "\n", - "N56048\n", - "\n", - "ArithmeticAddCalculation (56048)\n", - "State: finished\n", - "Exit Code: 0\n", + "\n", + "\n", + "N62918\n", + "\n", + "ArithmeticAddCalculation (62918)\n", + "State: finished\n", + "Exit Code: 0\n", "\n", - "\n", - "\n", - "N56043->N56048\n", - "\n", - "\n", - "CALL_CALC\n", - "add2\n", + "\n", + "\n", + "N62908->N62918\n", + "\n", + "\n", + "CALL_CALC\n", + "add2\n", "\n", - "\n", + "\n", "\n", - "N56052\n", - "\n", - "Int (56052)\n", - "value: 0\n", + "N62926\n", + "\n", + "Int (62926)\n", "\n", - "\n", - "\n", - "N56043->N56052\n", - "\n", - "\n", - "RETURN\n", - "execution_count\n", + "\n", + "\n", + "N62908->N62926\n", + "\n", + "\n", + "RETURN\n", + "execution_count\n", "\n", "\n", "\n", "N37\n", - "\n", - "InstalledCode (37)\n", + "\n", + "InstalledCode (37)\n", "\n", - "\n", - "\n", - "N37->N56043\n", - "\n", - "\n", - "INPUT_WORK\n", - "wg__nodes__add2__properties__code__value\n", + "\n", + "\n", + "N37->N62908\n", + "\n", + "\n", + "INPUT_WORK\n", + "wg__nodes__add2__properties__code__value\n", "\n", - "\n", - "\n", - "N37->N56043\n", - "\n", - "\n", - "INPUT_WORK\n", - "wg__nodes__add1__properties__code__value\n", + "\n", + "\n", + "N37->N62908\n", + "\n", + "\n", + "INPUT_WORK\n", + "wg__nodes__add1__properties__code__value\n", "\n", - "\n", + "\n", "\n", - "N56040\n", - "\n", - "Int (56040)\n", - "value: 2\n", + "N62905\n", + "\n", + "Int (62905)\n", "\n", - "\n", - "\n", - "N56040->N56043\n", - "\n", - "\n", - "INPUT_WORK\n", - "wg__nodes__add1__properties__x__value\n", + "\n", + "\n", + "N62905->N62908\n", + "\n", + "\n", + "INPUT_WORK\n", + "wg__nodes__add1__properties__x__value\n", "\n", - "\n", + "\n", "\n", - "N56041\n", - "\n", - "Int (56041)\n", - "value: 3\n", + "N62906\n", + "\n", + "Int (62906)\n", "\n", - "\n", - "\n", - "N56041->N56043\n", - "\n", - "\n", - "INPUT_WORK\n", - "wg__nodes__add1__properties__y__value\n", + "\n", + "\n", + "N62906->N62908\n", + "\n", + "\n", + "INPUT_WORK\n", + "wg__nodes__add1__properties__y__value\n", "\n", - "\n", + "\n", "\n", - "N56042\n", - "\n", - "Int (56042)\n", - "value: 3\n", + "N62907\n", + "\n", + "Int (62907)\n", "\n", - "\n", - "\n", - "N56042->N56043\n", - "\n", - "\n", - "INPUT_WORK\n", - "wg__nodes__add2__properties__y__value\n", + "\n", + "\n", + "N62907->N62908\n", + "\n", + "\n", + "INPUT_WORK\n", + "wg__nodes__add2__properties__y__value\n", "\n", - "\n", + "\n", "\n", - "N56045\n", - "\n", - "RemoteData (56045)\n", - "@localhost\n", + "N62912\n", + "\n", + "RemoteData (62912)\n", + "@localhost\n", "\n", - "\n", + "\n", "\n", - "N56046\n", - "\n", - "FolderData (56046)\n", + "N62914\n", + "\n", + "FolderData (62914)\n", "\n", - "\n", - "\n", - "N56047\n", - "\n", - "Int (56047)\n", - "value: 5\n", + "\n", + "\n", + "N62910->N62912\n", + "\n", + "\n", + "CREATE\n", + "remote_folder\n", "\n", - "\n", + "\n", "\n", - "N56047->N56048\n", - "\n", - "\n", - "INPUT_CALC\n", - "x\n", + "N62910->N62914\n", + "\n", + "\n", + "CREATE\n", + "retrieved\n", "\n", - "\n", - "\n", - "N56044->N56045\n", - "\n", - "\n", - "CREATE\n", - "remote_folder\n", - "\n", - "\n", - "\n", - "N56044->N56046\n", - "\n", - "\n", - "CREATE\n", - "retrieved\n", + "\n", + "\n", + "N62916\n", + "\n", + "Int (62916)\n", "\n", - "\n", + "\n", "\n", - "N56044->N56047\n", - "\n", - "\n", - "CREATE\n", - "sum\n", + "N62910->N62916\n", + "\n", + "\n", + "CREATE\n", + "sum\n", "\n", - "\n", + "\n", + "\n", + "N62916->N62918\n", + "\n", + "\n", + "INPUT_CALC\n", + "x\n", + "\n", + "\n", "\n", - "N56049\n", - "\n", - "RemoteData (56049)\n", - "@localhost\n", + "N62920\n", + "\n", + "RemoteData (62920)\n", + "@localhost\n", "\n", - "\n", + "\n", "\n", - "N56050\n", - "\n", - "FolderData (56050)\n", + "N62922\n", + "\n", + "FolderData (62922)\n", "\n", - "\n", - "\n", - "N56051\n", - "\n", - "Int (56051)\n", - "value: 8\n", + "\n", + "\n", + "N62918->N62920\n", + "\n", + "\n", + "CREATE\n", + "remote_folder\n", "\n", - "\n", - "\n", - "N56048->N56049\n", - "\n", - "\n", - "CREATE\n", - "remote_folder\n", + "\n", + "\n", + "N62918->N62922\n", + "\n", + "\n", + "CREATE\n", + "retrieved\n", "\n", - "\n", - "\n", - "N56048->N56050\n", - "\n", - "\n", - "CREATE\n", - "retrieved\n", + "\n", + "\n", + "N62924\n", + "\n", + "Int (62924)\n", "\n", - "\n", - "\n", - "N56048->N56051\n", - "\n", - "\n", - "CREATE\n", - "sum\n", + "\n", + "\n", + "N62918->N62924\n", + "\n", + "\n", + "CREATE\n", + "sum\n", "\n", "\n", "\n" ], "text/plain": [ - "" + "" ] }, "execution_count": 15, @@ -1355,7 +1290,7 @@ "name": "stdout", "output_type": "stream", "text": [ - "WorkGraph node created, PK: 56058\n", + "WorkGraph node created, PK: 62938\n", "Worktree state: FINISHED\n" ] } @@ -1393,7 +1328,7 @@ "name": "stdout", "output_type": "stream", "text": [ - "Result of node add_multiply1: uuid: 1d4ffc85-e58c-425a-80b8-ae893b49abe7 (pk: 56063) value: 20\n" + "Result of node add_multiply1: uuid: bb15add6-3d0f-44fc-80ce-dea9cf2ec017 (pk: 62948) value: 20\n" ] } ], @@ -1416,347 +1351,335 @@ "\n", "\n", - "\n", - "\n", - "\n", - "\n", + "\n", + "\n", + "\n", + "\n", "\n", - "N56058\n", - "\n", - "WorkGraph<test_graph_build> (56058)\n", - "State: finished\n", - "Exit Code: 0\n", + "N62938\n", + "\n", + "WorkGraph<test_graph_build> (62938)\n", + "State: finished\n", + "Exit Code: 0\n", "\n", - "\n", - "\n", - "N56059\n", - "\n", - "WorkGraph<add_multiply1> (56059)\n", - "State: finished\n", - "Exit Code: 0\n", + "\n", + "\n", + "N62940\n", + "\n", + "WorkGraph<add_multiply1> (62940)\n", + "State: finished\n", + "Exit Code: 0\n", "\n", - "\n", - "\n", - "N56058->N56059\n", - "\n", - "\n", - "CALL_WORK\n", - "add_multiply1\n", + "\n", + "\n", + "N62938->N62940\n", + "\n", + "\n", + "CALL_WORK\n", + "add_multiply1\n", "\n", - "\n", + "\n", "\n", - "N56065\n", - "\n", - "WorkGraph<add_multiply2> (56065)\n", - "State: finished\n", - "Exit Code: 0\n", + "N62951\n", + "\n", + "WorkGraph<add_multiply2> (62951)\n", + "State: finished\n", + "Exit Code: 0\n", "\n", - "\n", - "\n", - "N56058->N56065\n", - "\n", - "\n", - "CALL_WORK\n", - "add_multiply2\n", + "\n", + "\n", + "N62938->N62951\n", + "\n", + "\n", + "CALL_WORK\n", + "add_multiply2\n", "\n", - "\n", + "\n", "\n", - "N56071\n", - "\n", - "Int (56071)\n", - "value: 0\n", + "N62978\n", + "\n", + "Int (62978)\n", "\n", - "\n", - "\n", - "N56058->N56071\n", - "\n", - "\n", - "RETURN\n", - "execution_count\n", + "\n", + "\n", + "N62938->N62978\n", + "\n", + "\n", + "RETURN\n", + "execution_count\n", "\n", - "\n", + "\n", "\n", - "N56053\n", - "\n", - "Int (56053)\n", - "value: 2\n", + "N62933\n", + "\n", + "Int (62933)\n", "\n", - "\n", - "\n", - "N56053->N56058\n", - "\n", - "\n", - "INPUT_WORK\n", - "wg__nodes__add_multiply1__properties__x__value\n", + "\n", + "\n", + "N62933->N62938\n", + "\n", + "\n", + "INPUT_WORK\n", + "wg__nodes__add_multiply1__properties__x__value\n", "\n", - "\n", + "\n", "\n", - "N56054\n", - "\n", - "Int (56054)\n", - "value: 3\n", + "N62934\n", + "\n", + "Int (62934)\n", "\n", - "\n", - "\n", - "N56054->N56058\n", - "\n", - "\n", - "INPUT_WORK\n", - "wg__nodes__add_multiply1__properties__y__value\n", + "\n", + "\n", + "N62934->N62938\n", + "\n", + "\n", + "INPUT_WORK\n", + "wg__nodes__add_multiply1__properties__y__value\n", "\n", - "\n", + "\n", "\n", - "N56055\n", - "\n", - "Int (56055)\n", - "value: 4\n", + "N62935\n", + "\n", + "Int (62935)\n", "\n", - "\n", - "\n", - "N56055->N56058\n", - "\n", - "\n", - "INPUT_WORK\n", - "wg__nodes__add_multiply1__properties__z__value\n", + "\n", + "\n", + "N62935->N62938\n", + "\n", + "\n", + "INPUT_WORK\n", + "wg__nodes__add_multiply1__properties__z__value\n", "\n", - "\n", + "\n", "\n", - "N56056\n", - "\n", - "Int (56056)\n", - "value: 2\n", + "N62936\n", + "\n", + "Int (62936)\n", "\n", - "\n", - "\n", - "N56056->N56058\n", - "\n", - "\n", - "INPUT_WORK\n", - "wg__nodes__add_multiply2__properties__x__value\n", + "\n", + "\n", + "N62936->N62938\n", + "\n", + "\n", + "INPUT_WORK\n", + "wg__nodes__add_multiply2__properties__x__value\n", "\n", - "\n", + "\n", "\n", - "N56057\n", - "\n", - "Int (56057)\n", - "value: 3\n", + "N62937\n", + "\n", + "Int (62937)\n", "\n", - "\n", - "\n", - "N56057->N56058\n", - "\n", - "\n", - "INPUT_WORK\n", - "wg__nodes__add_multiply2__properties__y__value\n", + "\n", + "\n", + "N62937->N62938\n", + "\n", + "\n", + "INPUT_WORK\n", + "wg__nodes__add_multiply2__properties__y__value\n", "\n", - "\n", + "\n", "\n", - "N56061\n", - "\n", - "Int (56061)\n", - "value: 5\n", + "N62946\n", + "\n", + "Int (62946)\n", "\n", - "\n", - "\n", - "N56062\n", - "\n", - "multiply (56062)\n", - "State: finished\n", - "Exit Code: 0\n", + "\n", + "\n", + "N62947\n", + "\n", + "multiply (62947)\n", + "State: finished\n", + "Exit Code: 0\n", "\n", - "\n", - "\n", - "N56061->N56062\n", - "\n", - "\n", - "INPUT_CALC\n", - "y\n", + "\n", + "\n", + "N62946->N62947\n", + "\n", + "\n", + "INPUT_CALC\n", + "y\n", "\n", - "\n", + "\n", "\n", - "N56060\n", - "\n", - "add (56060)\n", - "State: finished\n", - "Exit Code: 0\n", + "N62944\n", + "\n", + "add (62944)\n", + "State: finished\n", + "Exit Code: 0\n", "\n", - "\n", - "\n", - "N56060->N56061\n", - "\n", - "\n", - "CREATE\n", - "result\n", + "\n", + "\n", + "N62944->N62946\n", + "\n", + "\n", + "CREATE\n", + "result\n", "\n", - "\n", - "\n", - "N56059->N56060\n", - "\n", - "\n", - "CALL_CALC\n", - "add\n", + "\n", + "\n", + "N62948\n", + "\n", + "Int (62948)\n", "\n", - "\n", - "\n", - "N56063\n", - "\n", - "Int (56063)\n", - "value: 20\n", + "\n", + "\n", + "N62959\n", + "\n", + "multiply (62959)\n", + "State: finished\n", + "Exit Code: 0\n", "\n", - "\n", - "\n", - "N56059->N56063\n", - "\n", - "\n", - "RETURN\n", - "group_outputs__result\n", + "\n", + "\n", + "N62948->N62959\n", + "\n", + "\n", + "INPUT_CALC\n", + "x\n", "\n", - "\n", - "\n", - "N56059->N56062\n", - "\n", - "\n", - "CALL_CALC\n", - "multiply\n", + "\n", + "\n", + "N62948->N62951\n", + "\n", + "\n", + "INPUT_WORK\n", + "wg__nodes__multiply__properties__x__value\n", "\n", - "\n", - "\n", - "N56064\n", - "\n", - "Int (56064)\n", - "value: 0\n", + "\n", + "\n", + "N62947->N62948\n", + "\n", + "\n", + "CREATE\n", + "result\n", "\n", - "\n", - "\n", - "N56059->N56064\n", - "\n", - "\n", - "RETURN\n", - "execution_count\n", + "\n", + "\n", + "N62949\n", + "\n", + "Int (62949)\n", "\n", - "\n", - "\n", - "N56068\n", - "\n", - "multiply (56068)\n", - "State: finished\n", - "Exit Code: 0\n", + "\n", + "\n", + "N62940->N62944\n", + "\n", + "\n", + "CALL_CALC\n", + "add\n", "\n", - "\n", - "\n", - "N56063->N56068\n", - "\n", - "\n", - "INPUT_CALC\n", - "x\n", + "\n", + "\n", + "N62940->N62948\n", + "\n", + "\n", + "RETURN\n", + "group_outputs__result\n", "\n", - "\n", - "\n", - "N56063->N56065\n", - "\n", - "\n", - "INPUT_WORK\n", - "wg__nodes__multiply__properties__x__value\n", + "\n", + "\n", + "N62940->N62947\n", + "\n", + "\n", + "CALL_CALC\n", + "multiply\n", "\n", - "\n", - "\n", - "N56062->N56063\n", - "\n", - "\n", - "CREATE\n", - "result\n", + "\n", + "\n", + "N62940->N62949\n", + "\n", + "\n", + "RETURN\n", + "execution_count\n", "\n", - "\n", + "\n", "\n", - "N56067\n", - "\n", - "Int (56067)\n", - "value: 5\n", + "N62958\n", + "\n", + "Int (62958)\n", "\n", - "\n", - "\n", - "N56067->N56068\n", - "\n", - "\n", - "INPUT_CALC\n", - "y\n", + "\n", + "\n", + "N62958->N62959\n", + "\n", + "\n", + "INPUT_CALC\n", + "y\n", "\n", - "\n", + "\n", "\n", - "N56066\n", - "\n", - "add (56066)\n", - "State: finished\n", - "Exit Code: 0\n", + "N62957\n", + "\n", + "add (62957)\n", + "State: finished\n", + "Exit Code: 0\n", "\n", - "\n", - "\n", - "N56066->N56067\n", - "\n", - "\n", - "CREATE\n", - "result\n", + "\n", + "\n", + "N62957->N62958\n", + "\n", + "\n", + "CREATE\n", + "result\n", "\n", - "\n", + "\n", "\n", - "N56069\n", - "\n", - "Int (56069)\n", - "value: 100\n", + "N62961\n", + "\n", + "Int (62961)\n", "\n", - "\n", - "\n", - "N56068->N56069\n", - "\n", - "\n", - "CREATE\n", - "result\n", + "\n", + "\n", + "N62959->N62961\n", + "\n", + "\n", + "CREATE\n", + "result\n", "\n", - "\n", + "\n", "\n", - "N56070\n", - "\n", - "Int (56070)\n", - "value: 0\n", + "N62971\n", + "\n", + "Int (62971)\n", "\n", - "\n", + "\n", "\n", - "N56065->N56066\n", - "\n", - "\n", - "CALL_CALC\n", - "add\n", + "N62951->N62957\n", + "\n", + "\n", + "CALL_CALC\n", + "add\n", "\n", - "\n", - "\n", - "N56065->N56069\n", - "\n", - "\n", - "RETURN\n", - "group_outputs__result\n", + "\n", + "\n", + "N62951->N62961\n", + "\n", + "\n", + "RETURN\n", + "group_outputs__result\n", "\n", - "\n", - "\n", - "N56065->N56068\n", - "\n", - "\n", - "CALL_CALC\n", - "multiply\n", + "\n", + "\n", + "N62951->N62959\n", + "\n", + "\n", + "CALL_CALC\n", + "multiply\n", "\n", - "\n", - "\n", - "N56065->N56070\n", - "\n", - "\n", - "RETURN\n", - "execution_count\n", + "\n", + "\n", + "N62951->N62971\n", + "\n", + "\n", + "RETURN\n", + "execution_count\n", "\n", "\n", "\n" ], "text/plain": [ - "" + "" ] }, "execution_count": 19, diff --git a/docs/source/html/add1.html b/docs/source/tutorial/html/add1.html similarity index 76% rename from docs/source/html/add1.html rename to docs/source/tutorial/html/add1.html index ade979ab..f55c52b2 100644 --- a/docs/source/html/add1.html +++ b/docs/source/tutorial/html/add1.html @@ -59,7 +59,7 @@ const { RenderUtils } = ReteRenderUtils; const styled = window.styled; - const workgraphData = {"name": "add1", "nodes": {"add1": {"version": "node_graph@0.0.1", "uuid": "e5679caa-230c-11ef-ba42-906584de3e5b", "name": "add1", "inner_id": 1, "state": "CREATED", "action": "NONE", "error": "", "metadata": {"node_type": "CALCJOB", "catalog": "Others", "identifier": "ArithmeticAddCalculation", "parent_uuid": "e5656e6c-230c-11ef-ba42-906584de3e5b", "platform": "node_graph", "args": ["x", "y"], "kwargs": ["metadata", "metadata.store_provenance", "metadata.description", "metadata.label", "metadata.call_link_label", "metadata.dry_run", "metadata.computer", "metadata.options", "metadata.options.input_filename", "metadata.options.output_filename", "metadata.options.submit_script_filename", "metadata.options.scheduler_stdout", "metadata.options.scheduler_stderr", "metadata.options.resources", "metadata.options.max_wallclock_seconds", "metadata.options.custom_scheduler_commands", "metadata.options.queue_name", "metadata.options.rerunnable", "metadata.options.account", "metadata.options.qos", "metadata.options.withmpi", "metadata.options.mpirun_extra_params", "metadata.options.import_sys_environment", "metadata.options.environment_variables", "metadata.options.environment_variables_double_quotes", "metadata.options.priority", "metadata.options.max_memory_kb", "metadata.options.prepend_text", "metadata.options.append_text", "metadata.options.parser_name", "metadata.options.additional_retrieve_list", "metadata.options.stash", "metadata.options.stash.target_base", "metadata.options.stash.source_list", "metadata.options.stash.stash_mode", "metadata.options.sleep", "code", "monitors", "remote_folder"], "var_args": null, "var_kwargs": null, "group_properties": [], "group_inputs": [], "group_outputs": [], "hash": "eb6516c8-230c-11ef-ba42-906584de3e5b", "pk": null, "is_aiida_component": true}, "inputs": [{"name": "metadata", "identifier": "General", "uuid": "e5679e4e-230c-11ef-ba42-906584de3e5b", "node_uuid": "e5679caa-230c-11ef-ba42-906584de3e5b", "type": "INPUT", "link_limit": 1, "links": [], "serialize": {"path": "node_graph.serializer", "name": "serialize_pickle"}, "deserialize": {"path": "node_graph.serializer", "name": "deserialize_pickle"}}, {"name": "metadata.store_provenance", "identifier": "General", "uuid": "e5679f3e-230c-11ef-ba42-906584de3e5b", "node_uuid": "e5679caa-230c-11ef-ba42-906584de3e5b", "type": "INPUT", "link_limit": 1, "links": [], "serialize": {"path": "node_graph.serializer", "name": "serialize_pickle"}, "deserialize": {"path": "node_graph.serializer", "name": "deserialize_pickle"}}, {"name": "metadata.description", "identifier": "General", "uuid": "e5679fa2-230c-11ef-ba42-906584de3e5b", "node_uuid": "e5679caa-230c-11ef-ba42-906584de3e5b", "type": "INPUT", "link_limit": 1, "links": [], "serialize": {"path": "node_graph.serializer", "name": "serialize_pickle"}, "deserialize": {"path": "node_graph.serializer", "name": "deserialize_pickle"}}, {"name": "metadata.label", "identifier": "General", "uuid": "e567a006-230c-11ef-ba42-906584de3e5b", "node_uuid": "e5679caa-230c-11ef-ba42-906584de3e5b", "type": "INPUT", "link_limit": 1, "links": [], "serialize": {"path": "node_graph.serializer", "name": "serialize_pickle"}, "deserialize": {"path": "node_graph.serializer", "name": "deserialize_pickle"}}, {"name": "metadata.call_link_label", "identifier": "General", "uuid": "e567a056-230c-11ef-ba42-906584de3e5b", "node_uuid": "e5679caa-230c-11ef-ba42-906584de3e5b", "type": "INPUT", "link_limit": 1, "links": [], "serialize": {"path": "node_graph.serializer", "name": "serialize_pickle"}, "deserialize": {"path": "node_graph.serializer", "name": "deserialize_pickle"}}, {"name": "metadata.dry_run", "identifier": "General", "uuid": "e567a0b0-230c-11ef-ba42-906584de3e5b", "node_uuid": "e5679caa-230c-11ef-ba42-906584de3e5b", "type": "INPUT", "link_limit": 1, "links": [], "serialize": {"path": "node_graph.serializer", "name": "serialize_pickle"}, "deserialize": {"path": "node_graph.serializer", "name": "deserialize_pickle"}}, {"name": "metadata.computer", "identifier": "General", "uuid": "e567a114-230c-11ef-ba42-906584de3e5b", "node_uuid": "e5679caa-230c-11ef-ba42-906584de3e5b", "type": "INPUT", "link_limit": 1, "links": [], "serialize": {"path": "node_graph.serializer", "name": "serialize_pickle"}, "deserialize": {"path": "node_graph.serializer", "name": "deserialize_pickle"}}, {"name": "metadata.options", "identifier": "General", "uuid": "e567a16e-230c-11ef-ba42-906584de3e5b", "node_uuid": "e5679caa-230c-11ef-ba42-906584de3e5b", "type": "INPUT", "link_limit": 1, "links": [], "serialize": {"path": "node_graph.serializer", "name": "serialize_pickle"}, "deserialize": {"path": "node_graph.serializer", "name": "deserialize_pickle"}}, {"name": "metadata.options.input_filename", "identifier": "General", "uuid": "e567a1d2-230c-11ef-ba42-906584de3e5b", "node_uuid": "e5679caa-230c-11ef-ba42-906584de3e5b", "type": "INPUT", "link_limit": 1, "links": [], "serialize": {"path": "node_graph.serializer", "name": "serialize_pickle"}, "deserialize": {"path": "node_graph.serializer", "name": "deserialize_pickle"}}, {"name": "metadata.options.output_filename", "identifier": "General", "uuid": "e567a240-230c-11ef-ba42-906584de3e5b", "node_uuid": "e5679caa-230c-11ef-ba42-906584de3e5b", "type": "INPUT", "link_limit": 1, "links": [], "serialize": {"path": "node_graph.serializer", "name": "serialize_pickle"}, "deserialize": {"path": "node_graph.serializer", "name": "deserialize_pickle"}}, {"name": "metadata.options.submit_script_filename", "identifier": "General", "uuid": "e567a29a-230c-11ef-ba42-906584de3e5b", "node_uuid": "e5679caa-230c-11ef-ba42-906584de3e5b", "type": "INPUT", "link_limit": 1, "links": [], "serialize": {"path": "node_graph.serializer", "name": "serialize_pickle"}, "deserialize": {"path": "node_graph.serializer", "name": "deserialize_pickle"}}, {"name": "metadata.options.scheduler_stdout", "identifier": "General", "uuid": "e567a2f4-230c-11ef-ba42-906584de3e5b", "node_uuid": "e5679caa-230c-11ef-ba42-906584de3e5b", "type": "INPUT", "link_limit": 1, "links": [], "serialize": {"path": "node_graph.serializer", "name": "serialize_pickle"}, "deserialize": {"path": "node_graph.serializer", "name": "deserialize_pickle"}}, {"name": "metadata.options.scheduler_stderr", "identifier": "General", "uuid": "e567a34e-230c-11ef-ba42-906584de3e5b", "node_uuid": "e5679caa-230c-11ef-ba42-906584de3e5b", "type": "INPUT", "link_limit": 1, "links": [], "serialize": {"path": "node_graph.serializer", "name": "serialize_pickle"}, "deserialize": {"path": "node_graph.serializer", "name": "deserialize_pickle"}}, {"name": "metadata.options.resources", "identifier": "General", "uuid": "e567a3a8-230c-11ef-ba42-906584de3e5b", "node_uuid": "e5679caa-230c-11ef-ba42-906584de3e5b", "type": "INPUT", "link_limit": 1, "links": [], "serialize": {"path": "node_graph.serializer", "name": "serialize_pickle"}, "deserialize": {"path": "node_graph.serializer", "name": "deserialize_pickle"}}, {"name": "metadata.options.max_wallclock_seconds", "identifier": "General", "uuid": "e567a402-230c-11ef-ba42-906584de3e5b", "node_uuid": "e5679caa-230c-11ef-ba42-906584de3e5b", "type": "INPUT", "link_limit": 1, "links": [], "serialize": {"path": "node_graph.serializer", "name": "serialize_pickle"}, "deserialize": {"path": "node_graph.serializer", "name": "deserialize_pickle"}}, {"name": "metadata.options.custom_scheduler_commands", "identifier": "General", "uuid": "e567a452-230c-11ef-ba42-906584de3e5b", "node_uuid": "e5679caa-230c-11ef-ba42-906584de3e5b", "type": "INPUT", "link_limit": 1, "links": [], "serialize": {"path": "node_graph.serializer", "name": "serialize_pickle"}, "deserialize": {"path": "node_graph.serializer", "name": "deserialize_pickle"}}, {"name": "metadata.options.queue_name", "identifier": "General", "uuid": "e567a4b6-230c-11ef-ba42-906584de3e5b", "node_uuid": "e5679caa-230c-11ef-ba42-906584de3e5b", "type": "INPUT", "link_limit": 1, "links": [], "serialize": {"path": "node_graph.serializer", "name": "serialize_pickle"}, "deserialize": {"path": "node_graph.serializer", "name": "deserialize_pickle"}}, {"name": "metadata.options.rerunnable", "identifier": "General", "uuid": "e567a510-230c-11ef-ba42-906584de3e5b", "node_uuid": "e5679caa-230c-11ef-ba42-906584de3e5b", "type": "INPUT", "link_limit": 1, "links": [], "serialize": {"path": "node_graph.serializer", "name": "serialize_pickle"}, "deserialize": {"path": "node_graph.serializer", "name": "deserialize_pickle"}}, {"name": "metadata.options.account", "identifier": "General", "uuid": "e567a574-230c-11ef-ba42-906584de3e5b", "node_uuid": "e5679caa-230c-11ef-ba42-906584de3e5b", "type": "INPUT", "link_limit": 1, "links": [], "serialize": {"path": "node_graph.serializer", "name": "serialize_pickle"}, "deserialize": {"path": "node_graph.serializer", "name": "deserialize_pickle"}}, {"name": "metadata.options.qos", "identifier": "General", "uuid": "e567a5d8-230c-11ef-ba42-906584de3e5b", "node_uuid": "e5679caa-230c-11ef-ba42-906584de3e5b", "type": "INPUT", "link_limit": 1, "links": [], "serialize": {"path": "node_graph.serializer", "name": "serialize_pickle"}, "deserialize": {"path": "node_graph.serializer", "name": "deserialize_pickle"}}, {"name": "metadata.options.withmpi", "identifier": "General", "uuid": "e567a632-230c-11ef-ba42-906584de3e5b", "node_uuid": "e5679caa-230c-11ef-ba42-906584de3e5b", "type": "INPUT", "link_limit": 1, "links": [], "serialize": {"path": "node_graph.serializer", "name": "serialize_pickle"}, "deserialize": {"path": "node_graph.serializer", "name": "deserialize_pickle"}}, {"name": "metadata.options.mpirun_extra_params", "identifier": "General", "uuid": "e567a696-230c-11ef-ba42-906584de3e5b", "node_uuid": "e5679caa-230c-11ef-ba42-906584de3e5b", "type": "INPUT", "link_limit": 1, "links": [], "serialize": {"path": "node_graph.serializer", "name": "serialize_pickle"}, "deserialize": {"path": "node_graph.serializer", "name": "deserialize_pickle"}}, {"name": "metadata.options.import_sys_environment", "identifier": "General", "uuid": "e567a704-230c-11ef-ba42-906584de3e5b", "node_uuid": "e5679caa-230c-11ef-ba42-906584de3e5b", "type": "INPUT", "link_limit": 1, "links": [], "serialize": {"path": "node_graph.serializer", "name": "serialize_pickle"}, "deserialize": {"path": "node_graph.serializer", "name": "deserialize_pickle"}}, {"name": "metadata.options.environment_variables", "identifier": "General", "uuid": "e567a768-230c-11ef-ba42-906584de3e5b", "node_uuid": "e5679caa-230c-11ef-ba42-906584de3e5b", "type": "INPUT", "link_limit": 1, "links": [], "serialize": {"path": "node_graph.serializer", "name": "serialize_pickle"}, "deserialize": {"path": "node_graph.serializer", "name": "deserialize_pickle"}}, {"name": "metadata.options.environment_variables_double_quotes", "identifier": "General", "uuid": "e567a7cc-230c-11ef-ba42-906584de3e5b", "node_uuid": "e5679caa-230c-11ef-ba42-906584de3e5b", "type": "INPUT", "link_limit": 1, "links": [], "serialize": {"path": "node_graph.serializer", "name": "serialize_pickle"}, "deserialize": {"path": "node_graph.serializer", "name": "deserialize_pickle"}}, {"name": "metadata.options.priority", "identifier": "General", "uuid": "e567a83a-230c-11ef-ba42-906584de3e5b", "node_uuid": "e5679caa-230c-11ef-ba42-906584de3e5b", "type": "INPUT", "link_limit": 1, "links": [], "serialize": {"path": "node_graph.serializer", "name": "serialize_pickle"}, "deserialize": {"path": "node_graph.serializer", "name": "deserialize_pickle"}}, {"name": "metadata.options.max_memory_kb", "identifier": "General", "uuid": "e567a8a8-230c-11ef-ba42-906584de3e5b", "node_uuid": "e5679caa-230c-11ef-ba42-906584de3e5b", "type": "INPUT", "link_limit": 1, "links": [], "serialize": {"path": "node_graph.serializer", "name": "serialize_pickle"}, "deserialize": {"path": "node_graph.serializer", "name": "deserialize_pickle"}}, {"name": "metadata.options.prepend_text", "identifier": "General", "uuid": "e567a90c-230c-11ef-ba42-906584de3e5b", "node_uuid": "e5679caa-230c-11ef-ba42-906584de3e5b", "type": "INPUT", "link_limit": 1, "links": [], "serialize": {"path": "node_graph.serializer", "name": "serialize_pickle"}, "deserialize": {"path": "node_graph.serializer", "name": "deserialize_pickle"}}, {"name": "metadata.options.append_text", "identifier": "General", "uuid": "e567a97a-230c-11ef-ba42-906584de3e5b", "node_uuid": "e5679caa-230c-11ef-ba42-906584de3e5b", "type": "INPUT", "link_limit": 1, "links": [], "serialize": {"path": "node_graph.serializer", "name": "serialize_pickle"}, "deserialize": {"path": "node_graph.serializer", "name": "deserialize_pickle"}}, {"name": "metadata.options.parser_name", "identifier": "General", "uuid": "e567a9e8-230c-11ef-ba42-906584de3e5b", "node_uuid": "e5679caa-230c-11ef-ba42-906584de3e5b", "type": "INPUT", "link_limit": 1, "links": [], "serialize": {"path": "node_graph.serializer", "name": "serialize_pickle"}, "deserialize": {"path": "node_graph.serializer", "name": "deserialize_pickle"}}, {"name": "metadata.options.additional_retrieve_list", "identifier": "General", "uuid": "e567aa42-230c-11ef-ba42-906584de3e5b", "node_uuid": "e5679caa-230c-11ef-ba42-906584de3e5b", "type": "INPUT", "link_limit": 1, "links": [], "serialize": {"path": "node_graph.serializer", "name": "serialize_pickle"}, "deserialize": {"path": "node_graph.serializer", "name": "deserialize_pickle"}}, {"name": "metadata.options.stash", "identifier": "General", "uuid": "e567ab1e-230c-11ef-ba42-906584de3e5b", "node_uuid": "e5679caa-230c-11ef-ba42-906584de3e5b", "type": "INPUT", "link_limit": 1, "links": [], "serialize": {"path": "node_graph.serializer", "name": "serialize_pickle"}, "deserialize": {"path": "node_graph.serializer", "name": "deserialize_pickle"}}, {"name": "metadata.options.stash.target_base", "identifier": "General", "uuid": "e567abc8-230c-11ef-ba42-906584de3e5b", "node_uuid": "e5679caa-230c-11ef-ba42-906584de3e5b", "type": "INPUT", "link_limit": 1, "links": [], "serialize": {"path": "node_graph.serializer", "name": "serialize_pickle"}, "deserialize": {"path": "node_graph.serializer", "name": "deserialize_pickle"}}, {"name": "metadata.options.stash.source_list", "identifier": "General", "uuid": "e567ac5e-230c-11ef-ba42-906584de3e5b", "node_uuid": "e5679caa-230c-11ef-ba42-906584de3e5b", "type": "INPUT", "link_limit": 1, "links": [], "serialize": {"path": "node_graph.serializer", "name": "serialize_pickle"}, "deserialize": {"path": "node_graph.serializer", "name": "deserialize_pickle"}}, {"name": "metadata.options.stash.stash_mode", "identifier": "General", "uuid": "e567acfe-230c-11ef-ba42-906584de3e5b", "node_uuid": "e5679caa-230c-11ef-ba42-906584de3e5b", "type": "INPUT", "link_limit": 1, "links": [], "serialize": {"path": "node_graph.serializer", "name": "serialize_pickle"}, "deserialize": {"path": "node_graph.serializer", "name": "deserialize_pickle"}}, {"name": "metadata.options.sleep", "identifier": "General", "uuid": "e567ad8a-230c-11ef-ba42-906584de3e5b", "node_uuid": "e5679caa-230c-11ef-ba42-906584de3e5b", "type": "INPUT", "link_limit": 1, "links": [], "serialize": {"path": "node_graph.serializer", "name": "serialize_pickle"}, "deserialize": {"path": "node_graph.serializer", "name": "deserialize_pickle"}}, {"name": "code", "identifier": "General", "uuid": "e567ae34-230c-11ef-ba42-906584de3e5b", "node_uuid": "e5679caa-230c-11ef-ba42-906584de3e5b", "type": "INPUT", "link_limit": 1, "links": [], "serialize": {"path": "node_graph.serializer", "name": "serialize_pickle"}, "deserialize": {"path": "node_graph.serializer", "name": "deserialize_pickle"}}, {"name": "monitors", "identifier": "General", "uuid": "e567aec0-230c-11ef-ba42-906584de3e5b", "node_uuid": "e5679caa-230c-11ef-ba42-906584de3e5b", "type": "INPUT", "link_limit": 1, "links": [], "serialize": {"path": "node_graph.serializer", "name": "serialize_pickle"}, "deserialize": {"path": "node_graph.serializer", "name": "deserialize_pickle"}}, {"name": "remote_folder", "identifier": "General", "uuid": "e567af56-230c-11ef-ba42-906584de3e5b", "node_uuid": "e5679caa-230c-11ef-ba42-906584de3e5b", "type": "INPUT", "link_limit": 1, "links": [], "serialize": {"path": "node_graph.serializer", "name": "serialize_pickle"}, "deserialize": {"path": "node_graph.serializer", "name": "deserialize_pickle"}}, {"name": "x", "identifier": "General", "uuid": "e567afc4-230c-11ef-ba42-906584de3e5b", "node_uuid": "e5679caa-230c-11ef-ba42-906584de3e5b", "type": "INPUT", "link_limit": 1, "links": [], "serialize": {"path": "node_graph.serializer", "name": "serialize_pickle"}, "deserialize": {"path": "node_graph.serializer", "name": "deserialize_pickle"}}, {"name": "y", "identifier": "General", "uuid": "e567b03c-230c-11ef-ba42-906584de3e5b", "node_uuid": "e5679caa-230c-11ef-ba42-906584de3e5b", "type": "INPUT", "link_limit": 1, "links": [], "serialize": {"path": "node_graph.serializer", "name": "serialize_pickle"}, "deserialize": {"path": "node_graph.serializer", "name": "deserialize_pickle"}}, {"name": "_wait", "identifier": "General", "uuid": "e567b0be-230c-11ef-ba42-906584de3e5b", "node_uuid": "e5679caa-230c-11ef-ba42-906584de3e5b", "type": "INPUT", "link_limit": 1000000.0, "links": [], "serialize": {"path": "node_graph.serializer", "name": "serialize_pickle"}, "deserialize": {"path": "node_graph.serializer", "name": "deserialize_pickle"}}], "outputs": [{"name": "remote_folder", "identifier": "General", "uuid": "e567b12c-230c-11ef-ba42-906584de3e5b", "node_uuid": "e5679caa-230c-11ef-ba42-906584de3e5b", "type": "OUTPUT", "link_limit": 1, "links": [], "serialize": {"path": "node_graph.serializer", "name": "serialize_pickle"}, "deserialize": {"path": "node_graph.serializer", "name": "deserialize_pickle"}}, {"name": "remote_stash", "identifier": "General", "uuid": "e567b186-230c-11ef-ba42-906584de3e5b", "node_uuid": "e5679caa-230c-11ef-ba42-906584de3e5b", "type": "OUTPUT", "link_limit": 1, "links": [], "serialize": {"path": "node_graph.serializer", "name": "serialize_pickle"}, "deserialize": {"path": "node_graph.serializer", "name": "deserialize_pickle"}}, {"name": "retrieved", "identifier": "General", "uuid": "e567b1d6-230c-11ef-ba42-906584de3e5b", "node_uuid": "e5679caa-230c-11ef-ba42-906584de3e5b", "type": "OUTPUT", "link_limit": 1, "links": [], "serialize": {"path": "node_graph.serializer", "name": "serialize_pickle"}, "deserialize": {"path": "node_graph.serializer", "name": "deserialize_pickle"}}, {"name": "sum", "identifier": "General", "uuid": "e567b226-230c-11ef-ba42-906584de3e5b", "node_uuid": "e5679caa-230c-11ef-ba42-906584de3e5b", "type": "OUTPUT", "link_limit": 1, "links": [{"to_node": "add2", "to_socket": "x", "to_socket_uuid": "e56a9180-230c-11ef-ba42-906584de3e5b"}], "serialize": {"path": "node_graph.serializer", "name": "serialize_pickle"}, "deserialize": {"path": "node_graph.serializer", "name": "deserialize_pickle"}}, {"name": "_outputs", "identifier": "General", "uuid": "e567b276-230c-11ef-ba42-906584de3e5b", "node_uuid": "e5679caa-230c-11ef-ba42-906584de3e5b", "type": "OUTPUT", "link_limit": 1, "links": [], "serialize": {"path": "node_graph.serializer", "name": "serialize_pickle"}, "deserialize": {"path": "node_graph.serializer", "name": "deserialize_pickle"}}, {"name": "_wait", "identifier": "General", "uuid": "e567b2bc-230c-11ef-ba42-906584de3e5b", "node_uuid": "e5679caa-230c-11ef-ba42-906584de3e5b", "type": "OUTPUT", "link_limit": 1, "links": [], "serialize": {"path": "node_graph.serializer", "name": "serialize_pickle"}, "deserialize": {"path": "node_graph.serializer", "name": "deserialize_pickle"}}], "ctrl_inputs": [{"name": "entry", "identifier": "General", "uuid": "e567b334-230c-11ef-ba42-906584de3e5b", "node_uuid": "e5679caa-230c-11ef-ba42-906584de3e5b", "type": "INPUT", "link_limit": 1000, "links": [], "serialize": {"path": "node_graph.serializer", "name": "serialize_pickle"}, "deserialize": {"path": "node_graph.serializer", "name": "deserialize_pickle"}}, {"name": "ctrl", "identifier": "General", "uuid": "e567b384-230c-11ef-ba42-906584de3e5b", "node_uuid": "e5679caa-230c-11ef-ba42-906584de3e5b", "type": "INPUT", "link_limit": 1000, "links": [], "serialize": {"path": "node_graph.serializer", "name": "serialize_pickle"}, "deserialize": {"path": "node_graph.serializer", "name": "deserialize_pickle"}}], "ctrl_outputs": [{"name": "exit", "identifier": "General", "uuid": "e567b3ca-230c-11ef-ba42-906584de3e5b", "node_uuid": "e5679caa-230c-11ef-ba42-906584de3e5b", "type": "OUTPUT", "link_limit": 1, "links": [], "serialize": {"path": "node_graph.serializer", "name": "serialize_pickle"}, "deserialize": {"path": "node_graph.serializer", "name": "deserialize_pickle"}}, {"name": "ctrl", "identifier": "General", "uuid": "e567b410-230c-11ef-ba42-906584de3e5b", "node_uuid": "e5679caa-230c-11ef-ba42-906584de3e5b", "type": "OUTPUT", "link_limit": 1000, "links": [], "serialize": {"path": "node_graph.serializer", "name": "serialize_pickle"}, "deserialize": {"path": "node_graph.serializer", "name": "deserialize_pickle"}}], "position": [30, 30], "description": "", "log": "", "hash": "", "to_context": [], "wait": [], "label": "ArithmeticAddCalculation"}}, "links": []} + const workgraphData = {"name": "add1", "nodes": {"add1": {"version": "node_graph@0.0.1", "uuid": "f1f76358-28f0-11ef-ae5b-906584de3e5b", "name": "add1", "inner_id": 1, "state": "CREATED", "action": "NONE", "error": "", "metadata": {"node_type": "CALCJOB", "catalog": "Others", "identifier": "ArithmeticAddCalculation", "parent_uuid": "f1f2ff20-28f0-11ef-ae5b-906584de3e5b", "platform": "node_graph", "args": ["x", "y"], "kwargs": ["metadata", "metadata.store_provenance", "metadata.description", "metadata.label", "metadata.call_link_label", "metadata.dry_run", "metadata.computer", "metadata.options", "metadata.options.input_filename", "metadata.options.output_filename", "metadata.options.submit_script_filename", "metadata.options.scheduler_stdout", "metadata.options.scheduler_stderr", "metadata.options.resources", "metadata.options.max_wallclock_seconds", "metadata.options.custom_scheduler_commands", "metadata.options.queue_name", "metadata.options.rerunnable", "metadata.options.account", "metadata.options.qos", "metadata.options.withmpi", "metadata.options.mpirun_extra_params", "metadata.options.import_sys_environment", "metadata.options.environment_variables", "metadata.options.environment_variables_double_quotes", "metadata.options.priority", "metadata.options.max_memory_kb", "metadata.options.prepend_text", "metadata.options.append_text", "metadata.options.parser_name", "metadata.options.additional_retrieve_list", "metadata.options.stash", "metadata.options.stash.target_base", "metadata.options.stash.source_list", "metadata.options.stash.stash_mode", "metadata.options.sleep", "code", "monitors", "remote_folder"], "var_args": null, "var_kwargs": null, "group_properties": [], "group_inputs": [], "group_outputs": [], "hash": "f22f9cc8-28f0-11ef-ae5b-906584de3e5b", "pk": null, "is_aiida_component": true}, "inputs": [{"name": "metadata", "identifier": "General", "uuid": "f1f76632-28f0-11ef-ae5b-906584de3e5b", "node_uuid": "f1f76358-28f0-11ef-ae5b-906584de3e5b", "type": "INPUT", "link_limit": 1, "links": [], "serialize": {"path": "node_graph.serializer", "name": "serialize_pickle"}, "deserialize": {"path": "node_graph.serializer", "name": "deserialize_pickle"}}, {"name": "metadata.store_provenance", "identifier": "General", "uuid": "f1f76808-28f0-11ef-ae5b-906584de3e5b", "node_uuid": "f1f76358-28f0-11ef-ae5b-906584de3e5b", "type": "INPUT", "link_limit": 1, "links": [], "serialize": {"path": "node_graph.serializer", "name": "serialize_pickle"}, "deserialize": {"path": "node_graph.serializer", "name": "deserialize_pickle"}}, {"name": "metadata.description", "identifier": "General", "uuid": "f1f768f8-28f0-11ef-ae5b-906584de3e5b", "node_uuid": "f1f76358-28f0-11ef-ae5b-906584de3e5b", "type": "INPUT", "link_limit": 1, "links": [], "serialize": {"path": "node_graph.serializer", "name": "serialize_pickle"}, "deserialize": {"path": "node_graph.serializer", "name": "deserialize_pickle"}}, {"name": "metadata.label", "identifier": "General", "uuid": "f1f769b6-28f0-11ef-ae5b-906584de3e5b", "node_uuid": "f1f76358-28f0-11ef-ae5b-906584de3e5b", "type": "INPUT", "link_limit": 1, "links": [], "serialize": {"path": "node_graph.serializer", "name": "serialize_pickle"}, "deserialize": {"path": "node_graph.serializer", "name": "deserialize_pickle"}}, {"name": "metadata.call_link_label", "identifier": "General", "uuid": "f1f76a6a-28f0-11ef-ae5b-906584de3e5b", "node_uuid": "f1f76358-28f0-11ef-ae5b-906584de3e5b", "type": "INPUT", "link_limit": 1, "links": [], "serialize": {"path": "node_graph.serializer", "name": "serialize_pickle"}, "deserialize": {"path": "node_graph.serializer", "name": "deserialize_pickle"}}, {"name": "metadata.dry_run", "identifier": "General", "uuid": "f1f76b14-28f0-11ef-ae5b-906584de3e5b", "node_uuid": "f1f76358-28f0-11ef-ae5b-906584de3e5b", "type": "INPUT", "link_limit": 1, "links": [], "serialize": {"path": "node_graph.serializer", "name": "serialize_pickle"}, "deserialize": {"path": "node_graph.serializer", "name": "deserialize_pickle"}}, {"name": "metadata.computer", "identifier": "General", "uuid": "f1f76baa-28f0-11ef-ae5b-906584de3e5b", "node_uuid": "f1f76358-28f0-11ef-ae5b-906584de3e5b", "type": "INPUT", "link_limit": 1, "links": [], "serialize": {"path": "node_graph.serializer", "name": "serialize_pickle"}, "deserialize": {"path": "node_graph.serializer", "name": "deserialize_pickle"}}, {"name": "metadata.options", "identifier": "General", "uuid": "f1f76c5e-28f0-11ef-ae5b-906584de3e5b", "node_uuid": "f1f76358-28f0-11ef-ae5b-906584de3e5b", "type": "INPUT", "link_limit": 1, "links": [], "serialize": {"path": "node_graph.serializer", "name": "serialize_pickle"}, "deserialize": {"path": "node_graph.serializer", "name": "deserialize_pickle"}}, {"name": "metadata.options.input_filename", "identifier": "General", "uuid": "f1f76d3a-28f0-11ef-ae5b-906584de3e5b", "node_uuid": "f1f76358-28f0-11ef-ae5b-906584de3e5b", "type": "INPUT", "link_limit": 1, "links": [], "serialize": {"path": "node_graph.serializer", "name": "serialize_pickle"}, "deserialize": {"path": "node_graph.serializer", "name": "deserialize_pickle"}}, {"name": "metadata.options.output_filename", "identifier": "General", "uuid": "f1f76e02-28f0-11ef-ae5b-906584de3e5b", 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// Define Schemes to use in vanilla JS const Schemes = { diff --git a/docs/source/tutorial/html/add_multiply_workflow.html b/docs/source/tutorial/html/add_multiply_workflow.html new file mode 100644 index 00000000..6645d89d --- /dev/null +++ b/docs/source/tutorial/html/add_multiply_workflow.html @@ -0,0 +1,258 @@ + + + + + + + Rete.js with React in Vanilla JS + + + + + + + + + + + + + + + + + + + + +
+ + + diff --git a/docs/source/tutorial/html/atomization_energy.html b/docs/source/tutorial/html/atomization_energy.html index 841d625c..ab1c57d8 100644 --- a/docs/source/tutorial/html/atomization_energy.html +++ b/docs/source/tutorial/html/atomization_energy.html @@ -59,7 +59,7 @@ const { RenderUtils } = ReteRenderUtils; const styled = window.styled; - const workgraphData = {"name": "atomization_energy", "uuid": "c76e45f4-230d-11ef-a49d-906584de3e5b", "state": "CREATED", "nodes": {"pw_n": {"label": "pw_n", "inputs": [{"name": "structure", "identifier": "General", "uuid": "c7752cf2-230d-11ef-a49d-906584de3e5b", "node_uuid": "c7750312-230d-11ef-a49d-906584de3e5b", "type": "INPUT", "link_limit": 1, "links": [], "serialize": {"path": "node_graph.serializer", "name": "serialize_pickle"}, "deserialize": {"path": "node_graph.serializer", "name": "deserialize_pickle"}}, {"name": "parameters", "identifier": "General", "uuid": "c7752e0a-230d-11ef-a49d-906584de3e5b", "node_uuid": "c7750312-230d-11ef-a49d-906584de3e5b", "type": "INPUT", "link_limit": 1, "links": [], "serialize": {"path": "node_graph.serializer", "name": "serialize_pickle"}, "deserialize": {"path": "node_graph.serializer", "name": "deserialize_pickle"}}, {"name": "pseudos", "identifier": "General", "uuid": "c77532b0-230d-11ef-a49d-906584de3e5b", "node_uuid": "c7750312-230d-11ef-a49d-906584de3e5b", "type": "INPUT", "link_limit": 1, "links": [], "serialize": {"path": "node_graph.serializer", "name": "serialize_pickle"}, "deserialize": {"path": "node_graph.serializer", "name": "deserialize_pickle"}}, {"name": "kpoints", "identifier": "General", "uuid": "c775353a-230d-11ef-a49d-906584de3e5b", "node_uuid": "c7750312-230d-11ef-a49d-906584de3e5b", "type": "INPUT", "link_limit": 1, "links": [], "serialize": {"path": "node_graph.serializer", "name": "serialize_pickle"}, "deserialize": {"path": "node_graph.serializer", "name": "deserialize_pickle"}}], "outputs": [{"name": "output_parameters"}], "position": [30, 30]}, "pw_n2": {"label": "pw_n2", "inputs": [{"name": "structure", "identifier": "General", "uuid": "c77a5c40-230d-11ef-a49d-906584de3e5b", "node_uuid": "c77a34b8-230d-11ef-a49d-906584de3e5b", "type": "INPUT", "link_limit": 1, "links": [], "serialize": {"path": "node_graph.serializer", "name": "serialize_pickle"}, "deserialize": {"path": "node_graph.serializer", "name": "deserialize_pickle"}}, {"name": "parameters", "identifier": "General", "uuid": "c77a5d4e-230d-11ef-a49d-906584de3e5b", "node_uuid": "c77a34b8-230d-11ef-a49d-906584de3e5b", "type": "INPUT", "link_limit": 1, "links": [], "serialize": {"path": "node_graph.serializer", "name": "serialize_pickle"}, "deserialize": {"path": "node_graph.serializer", "name": "deserialize_pickle"}}, {"name": "pseudos", "identifier": "General", "uuid": "c77a619a-230d-11ef-a49d-906584de3e5b", "node_uuid": "c77a34b8-230d-11ef-a49d-906584de3e5b", "type": "INPUT", "link_limit": 1, "links": [], "serialize": {"path": "node_graph.serializer", "name": "serialize_pickle"}, "deserialize": {"path": "node_graph.serializer", "name": "deserialize_pickle"}}, {"name": "kpoints", "identifier": "General", "uuid": "c77a63fc-230d-11ef-a49d-906584de3e5b", "node_uuid": "c77a34b8-230d-11ef-a49d-906584de3e5b", "type": "INPUT", "link_limit": 1, "links": [], "serialize": {"path": "node_graph.serializer", "name": "serialize_pickle"}, "deserialize": {"path": "node_graph.serializer", "name": "deserialize_pickle"}}], "outputs": [{"name": "output_parameters"}], "position": [60, 60]}, "atomization_energy": {"label": "atomization_energy", "inputs": [{"name": "output_atom", "identifier": "General", "uuid": "c77f57a4-230d-11ef-a49d-906584de3e5b", "node_uuid": "c77f4f2a-230d-11ef-a49d-906584de3e5b", "type": "INPUT", "link_limit": 1, "links": [{"from_node": "pw_n", "from_socket": "output_parameters", "from_socket_uuid": "c7753ad0-230d-11ef-a49d-906584de3e5b"}], "serialize": {"path": "node_graph.serializer", "name": "serialize_pickle"}, "deserialize": {"path": "node_graph.serializer", "name": "deserialize_pickle"}}, {"name": "output_mol", "identifier": "General", "uuid": "c77f586c-230d-11ef-a49d-906584de3e5b", "node_uuid": "c77f4f2a-230d-11ef-a49d-906584de3e5b", "type": "INPUT", "link_limit": 1, "links": [{"from_node": "pw_n2", "from_socket": "output_parameters", "from_socket_uuid": "c77a6924-230d-11ef-a49d-906584de3e5b"}], "serialize": {"path": "node_graph.serializer", "name": "serialize_pickle"}, "deserialize": {"path": "node_graph.serializer", "name": "deserialize_pickle"}}, {"name": "output_atom"}, {"name": "output_mol"}], "outputs": [], "position": [90, 90]}}, "links": [{"from_socket": "output_parameters", "from_node": "pw_n", "from_socket_uuid": "c7753ad0-230d-11ef-a49d-906584de3e5b", "to_socket": "output_atom", "to_node": "atomization_energy", "state": false}, {"from_socket": "output_parameters", "from_node": "pw_n2", "from_socket_uuid": "c77a6924-230d-11ef-a49d-906584de3e5b", "to_socket": "output_mol", "to_node": "atomization_energy", "state": false}]} + const workgraphData = {"name": "atomization_energy", "uuid": "f279638a-28f0-11ef-ae5b-906584de3e5b", "state": "CREATED", "nodes": {"pw_atom": {"label": "pw_atom", "inputs": [{"name": "structure", "identifier": "General", "uuid": "f27ede6e-28f0-11ef-ae5b-906584de3e5b", "node_uuid": "f27eb4d4-28f0-11ef-ae5b-906584de3e5b", "type": "INPUT", "link_limit": 1, "links": [], "serialize": {"path": "node_graph.serializer", "name": "serialize_pickle"}, "deserialize": {"path": "node_graph.serializer", "name": "deserialize_pickle"}}, {"name": "parameters", "identifier": "General", "uuid": "f27edf7c-28f0-11ef-ae5b-906584de3e5b", "node_uuid": "f27eb4d4-28f0-11ef-ae5b-906584de3e5b", "type": "INPUT", "link_limit": 1, "links": [], "serialize": {"path": "node_graph.serializer", "name": "serialize_pickle"}, "deserialize": {"path": "node_graph.serializer", "name": "deserialize_pickle"}}, {"name": "pseudos", "identifier": "General", "uuid": "f27ee44a-28f0-11ef-ae5b-906584de3e5b", "node_uuid": "f27eb4d4-28f0-11ef-ae5b-906584de3e5b", "type": "INPUT", "link_limit": 1, "links": [], "serialize": {"path": "node_graph.serializer", "name": "serialize_pickle"}, "deserialize": {"path": "node_graph.serializer", "name": "deserialize_pickle"}}, {"name": "kpoints", "identifier": "General", "uuid": "f27ee6de-28f0-11ef-ae5b-906584de3e5b", "node_uuid": "f27eb4d4-28f0-11ef-ae5b-906584de3e5b", "type": "INPUT", "link_limit": 1, "links": [], "serialize": {"path": "node_graph.serializer", "name": "serialize_pickle"}, "deserialize": {"path": "node_graph.serializer", "name": "deserialize_pickle"}}], "outputs": [{"name": "output_parameters"}], "position": [30, 30]}, "pw_mol": {"label": "pw_mol", "inputs": [{"name": "structure", "identifier": "General", "uuid": "f2855a50-28f0-11ef-ae5b-906584de3e5b", "node_uuid": "f2853110-28f0-11ef-ae5b-906584de3e5b", "type": "INPUT", "link_limit": 1, "links": [], "serialize": {"path": "node_graph.serializer", "name": "serialize_pickle"}, "deserialize": {"path": "node_graph.serializer", "name": "deserialize_pickle"}}, {"name": "parameters", "identifier": "General", "uuid": "f2855b36-28f0-11ef-ae5b-906584de3e5b", "node_uuid": "f2853110-28f0-11ef-ae5b-906584de3e5b", "type": "INPUT", "link_limit": 1, "links": [], "serialize": {"path": "node_graph.serializer", "name": "serialize_pickle"}, "deserialize": {"path": "node_graph.serializer", "name": "deserialize_pickle"}}, {"name": "pseudos", "identifier": "General", "uuid": "f2855f14-28f0-11ef-ae5b-906584de3e5b", "node_uuid": "f2853110-28f0-11ef-ae5b-906584de3e5b", "type": "INPUT", "link_limit": 1, "links": [], "serialize": {"path": "node_graph.serializer", "name": "serialize_pickle"}, "deserialize": {"path": "node_graph.serializer", "name": "deserialize_pickle"}}, {"name": "kpoints", "identifier": "General", "uuid": "f2856112-28f0-11ef-ae5b-906584de3e5b", "node_uuid": "f2853110-28f0-11ef-ae5b-906584de3e5b", "type": "INPUT", "link_limit": 1, "links": [], "serialize": {"path": "node_graph.serializer", "name": "serialize_pickle"}, "deserialize": {"path": "node_graph.serializer", "name": "deserialize_pickle"}}], "outputs": [{"name": "output_parameters"}], "position": [60, 60]}, "atomization_energy": {"label": "atomization_energy", "inputs": [{"name": "output_atom", "identifier": "General", "uuid": "f2899098-28f0-11ef-ae5b-906584de3e5b", "node_uuid": "f28989ea-28f0-11ef-ae5b-906584de3e5b", "type": "INPUT", "link_limit": 1, "links": [{"from_node": "pw_atom", "from_socket": "output_parameters", "from_socket_uuid": "f27eec74-28f0-11ef-ae5b-906584de3e5b"}], "serialize": {"path": "node_graph.serializer", "name": "serialize_pickle"}, "deserialize": {"path": "node_graph.serializer", "name": "deserialize_pickle"}}, {"name": "output_mol", "identifier": "General", "uuid": "f289914c-28f0-11ef-ae5b-906584de3e5b", "node_uuid": "f28989ea-28f0-11ef-ae5b-906584de3e5b", "type": "INPUT", "link_limit": 1, "links": [{"from_node": "pw_mol", "from_socket": "output_parameters", "from_socket_uuid": "f28565ae-28f0-11ef-ae5b-906584de3e5b"}], "serialize": {"path": "node_graph.serializer", "name": "serialize_pickle"}, "deserialize": {"path": "node_graph.serializer", "name": "deserialize_pickle"}}, {"name": "output_atom"}, {"name": "output_mol"}], "outputs": [], "position": [90, 90]}}, "links": [{"from_socket": "output_parameters", "from_node": "pw_atom", "from_socket_uuid": "f27eec74-28f0-11ef-ae5b-906584de3e5b", "to_socket": "output_atom", "to_node": "atomization_energy", "state": false}, {"from_socket": "output_parameters", "from_node": "pw_mol", "from_socket_uuid": "f28565ae-28f0-11ef-ae5b-906584de3e5b", "to_socket": "output_mol", "to_node": "atomization_energy", "state": false}]} // Define Schemes to use in vanilla JS const Schemes = { diff --git a/docs/source/html/eos.html b/docs/source/tutorial/html/eos.html similarity index 92% rename from docs/source/html/eos.html rename to docs/source/tutorial/html/eos.html index 8e223034..0d670c39 100644 --- a/docs/source/html/eos.html +++ b/docs/source/tutorial/html/eos.html @@ -59,7 +59,7 @@ const { RenderUtils } = ReteRenderUtils; const styled = window.styled; - const workgraphData = {"name": "eos", "uuid": "d238ee54-230c-11ef-ba42-906584de3e5b", "state": "CREATED", "nodes": {"scale_structure1": {"label": "scale_structure1", "inputs": [{"name": "structure", "identifier": "General", "uuid": "d23b451e-230c-11ef-ba42-906584de3e5b", "node_uuid": "d23b4064-230c-11ef-ba42-906584de3e5b", "type": "INPUT", "link_limit": 1, "links": [], "serialize": {"path": "node_graph.serializer", "name": "serialize_pickle"}, "deserialize": {"path": "node_graph.serializer", "name": "deserialize_pickle"}}, {"name": "scales", "identifier": "General", "uuid": "d23b4582-230c-11ef-ba42-906584de3e5b", "node_uuid": "d23b4064-230c-11ef-ba42-906584de3e5b", "type": "INPUT", "link_limit": 1, "links": [], "serialize": {"path": "node_graph.serializer", "name": "serialize_pickle"}, "deserialize": {"path": "node_graph.serializer", "name": "deserialize_pickle"}}], "outputs": [{"name": "structures"}], "position": [30, 30]}, "all_scf1": {"label": "all_scf1", "inputs": [{"name": "structures", "identifier": "General", "uuid": "d23d995e-230c-11ef-ba42-906584de3e5b", "node_uuid": "d23d97c4-230c-11ef-ba42-906584de3e5b", "type": "INPUT", "link_limit": 1, "links": [{"from_node": "scale_structure1", "from_socket": "structures", "from_socket_uuid": "d23b467c-230c-11ef-ba42-906584de3e5b"}], "serialize": {"path": "node_graph.serializer", "name": "serialize_pickle"}, "deserialize": {"path": "node_graph.serializer", "name": "deserialize_pickle"}}, {"name": "scf_inputs", "identifier": "General", "uuid": "d23d9a44-230c-11ef-ba42-906584de3e5b", "node_uuid": "d23d97c4-230c-11ef-ba42-906584de3e5b", "type": "INPUT", "link_limit": 1, "links": [], "serialize": {"path": "node_graph.serializer", "name": "serialize_pickle"}, "deserialize": {"path": "node_graph.serializer", "name": "deserialize_pickle"}}, {"name": "structures"}], "outputs": [{"name": "result"}], "position": [60, 60]}, "eos1": {"label": "eos1", "inputs": [{"name": "datas"}], "outputs": [], "position": [90, 90]}}, "links": [{"from_socket": "structures", "from_node": "scale_structure1", "from_socket_uuid": "d23b467c-230c-11ef-ba42-906584de3e5b", "to_socket": "structures", "to_node": "all_scf1", "state": false}, {"from_socket": "result", "from_node": "all_scf1", "from_socket_uuid": "d23d9b2a-230c-11ef-ba42-906584de3e5b", "to_socket": "datas", "to_node": "eos1", "state": false}]} + const workgraphData = {"name": "eos", "uuid": "08322f4a-28f1-11ef-ae5b-906584de3e5b", "state": "CREATED", "nodes": {"scale_structure1": {"label": "scale_structure1", "inputs": [{"name": "structure", "identifier": "General", "uuid": "0837a060-28f1-11ef-ae5b-906584de3e5b", "node_uuid": "0837908e-28f1-11ef-ae5b-906584de3e5b", "type": "INPUT", "link_limit": 1, "links": [], "serialize": {"path": "node_graph.serializer", "name": "serialize_pickle"}, "deserialize": {"path": "node_graph.serializer", "name": "deserialize_pickle"}}, {"name": "scales", "identifier": "General", "uuid": "0837a218-28f1-11ef-ae5b-906584de3e5b", "node_uuid": "0837908e-28f1-11ef-ae5b-906584de3e5b", "type": "INPUT", "link_limit": 1, "links": [], "serialize": {"path": "node_graph.serializer", "name": "serialize_pickle"}, "deserialize": {"path": "node_graph.serializer", "name": "deserialize_pickle"}}], "outputs": [{"name": "structures"}], "position": [30, 30]}, "all_scf1": {"label": "all_scf1", "inputs": [{"name": "structures", "identifier": "General", "uuid": "083c4ca0-28f1-11ef-ae5b-906584de3e5b", "node_uuid": "083c496c-28f1-11ef-ae5b-906584de3e5b", "type": "INPUT", "link_limit": 1, "links": [{"from_node": "scale_structure1", "from_socket": "structures", "from_socket_uuid": "0837a56a-28f1-11ef-ae5b-906584de3e5b"}], "serialize": {"path": "node_graph.serializer", "name": "serialize_pickle"}, "deserialize": {"path": "node_graph.serializer", "name": "deserialize_pickle"}}, {"name": "scf_inputs", "identifier": "General", "uuid": "083c4e3a-28f1-11ef-ae5b-906584de3e5b", "node_uuid": "083c496c-28f1-11ef-ae5b-906584de3e5b", "type": "INPUT", "link_limit": 1, "links": [], "serialize": {"path": "node_graph.serializer", "name": "serialize_pickle"}, "deserialize": {"path": "node_graph.serializer", "name": "deserialize_pickle"}}, {"name": "structures"}], "outputs": [{"name": "result"}], "position": [60, 60]}, "eos1": {"label": "eos1", "inputs": [{"name": "datas"}], "outputs": [], "position": [90, 90]}}, "links": [{"from_socket": "structures", "from_node": "scale_structure1", "from_socket_uuid": "0837a56a-28f1-11ef-ae5b-906584de3e5b", "to_socket": "structures", "to_node": "all_scf1", "state": false}, {"from_socket": "result", "from_node": "all_scf1", "from_socket_uuid": "083c4fde-28f1-11ef-ae5b-906584de3e5b", "to_socket": "datas", "to_node": "eos1", "state": false}]} // Define Schemes to use in vanilla JS const Schemes = { diff --git a/docs/source/html/if_node.html b/docs/source/tutorial/html/if_node.html similarity index 89% rename from docs/source/html/if_node.html rename to docs/source/tutorial/html/if_node.html index 12bed5e4..8dbf8586 100644 --- a/docs/source/html/if_node.html +++ b/docs/source/tutorial/html/if_node.html @@ -59,7 +59,7 @@ const { RenderUtils } = ReteRenderUtils; const styled = window.styled; - const workgraphData = {"name": "if_node", "uuid": "cd616b72-230c-11ef-ba42-906584de3e5b", "state": "CREATED", "nodes": {"add1": {"label": "add1", "inputs": [{"name": "x", "identifier": "General", "uuid": "cd63ff72-230c-11ef-ba42-906584de3e5b", "node_uuid": "cd63fab8-230c-11ef-ba42-906584de3e5b", "type": "INPUT", "link_limit": 1, "links": [], "serialize": {"path": "node_graph.serializer", "name": "serialize_pickle"}, "deserialize": {"path": "node_graph.serializer", "name": "deserialize_pickle"}}, {"name": "y", "identifier": "General", "uuid": "cd63ffd6-230c-11ef-ba42-906584de3e5b", "node_uuid": "cd63fab8-230c-11ef-ba42-906584de3e5b", "type": "INPUT", "link_limit": 1, "links": [], "serialize": {"path": "node_graph.serializer", "name": "serialize_pickle"}, "deserialize": {"path": "node_graph.serializer", "name": "deserialize_pickle"}}], "outputs": [{"name": "result"}], "position": [30, 30]}, "add_multiply_if1": {"label": "add_multiply_if1", "inputs": [{"name": "x", "identifier": "General", "uuid": "cd665132-230c-11ef-ba42-906584de3e5b", "node_uuid": "cd664f8e-230c-11ef-ba42-906584de3e5b", "type": "INPUT", "link_limit": 1, "links": [{"from_node": "add1", "from_socket": "result", "from_socket_uuid": "cd6400bc-230c-11ef-ba42-906584de3e5b"}], "serialize": {"path": "node_graph.serializer", "name": "serialize_pickle"}, "deserialize": {"path": "node_graph.serializer", "name": "deserialize_pickle"}}, {"name": "y", "identifier": "General", "uuid": "cd665218-230c-11ef-ba42-906584de3e5b", "node_uuid": "cd664f8e-230c-11ef-ba42-906584de3e5b", "type": "INPUT", "link_limit": 1, "links": [], "serialize": {"path": "node_graph.serializer", "name": "serialize_pickle"}, "deserialize": {"path": "node_graph.serializer", "name": "deserialize_pickle"}}, {"name": "x"}], "outputs": [{"name": "result"}], "position": [60, 60]}, "add2": {"label": "add2", "inputs": [{"name": "x", "identifier": "General", "uuid": "cd689c8a-230c-11ef-ba42-906584de3e5b", "node_uuid": "cd689848-230c-11ef-ba42-906584de3e5b", "type": "INPUT", "link_limit": 1, "links": [{"from_node": "add_multiply_if1", "from_socket": "result", "from_socket_uuid": "cd665312-230c-11ef-ba42-906584de3e5b"}], "serialize": {"path": "node_graph.serializer", "name": "serialize_pickle"}, "deserialize": {"path": "node_graph.serializer", "name": "deserialize_pickle"}}, {"name": "y", "identifier": "General", "uuid": "cd689cf8-230c-11ef-ba42-906584de3e5b", "node_uuid": "cd689848-230c-11ef-ba42-906584de3e5b", "type": "INPUT", "link_limit": 1, "links": [], "serialize": {"path": "node_graph.serializer", "name": "serialize_pickle"}, "deserialize": {"path": "node_graph.serializer", "name": "deserialize_pickle"}}, {"name": "x"}], "outputs": [], "position": [90, 90]}}, "links": [{"from_socket": "result", "from_node": "add1", "from_socket_uuid": "cd6400bc-230c-11ef-ba42-906584de3e5b", "to_socket": "x", "to_node": "add_multiply_if1", "state": false}, {"from_socket": "result", "from_node": "add_multiply_if1", "from_socket_uuid": "cd665312-230c-11ef-ba42-906584de3e5b", "to_socket": "x", "to_node": "add2", "state": false}]} + const workgraphData = {"name": "if_node", "uuid": "01cd22b8-28f1-11ef-ae5b-906584de3e5b", "state": "CREATED", "nodes": {"add1": {"label": "add1", "inputs": [{"name": "x", "identifier": "General", "uuid": "01d1d2e0-28f1-11ef-ae5b-906584de3e5b", "node_uuid": "01d1c70a-28f1-11ef-ae5b-906584de3e5b", "type": "INPUT", "link_limit": 1, "links": [], "serialize": {"path": "node_graph.serializer", "name": "serialize_pickle"}, "deserialize": {"path": "node_graph.serializer", "name": "deserialize_pickle"}}, {"name": "y", "identifier": "General", "uuid": "01d1d3c6-28f1-11ef-ae5b-906584de3e5b", "node_uuid": "01d1c70a-28f1-11ef-ae5b-906584de3e5b", "type": "INPUT", "link_limit": 1, "links": [], "serialize": {"path": "node_graph.serializer", "name": "serialize_pickle"}, "deserialize": {"path": "node_graph.serializer", "name": "deserialize_pickle"}}], "outputs": [{"name": "result"}], "position": [30, 30]}, "add_multiply_if1": {"label": "add_multiply_if1", "inputs": [{"name": "x", "identifier": "General", "uuid": "01d61dbe-28f1-11ef-ae5b-906584de3e5b", "node_uuid": "01d61af8-28f1-11ef-ae5b-906584de3e5b", "type": "INPUT", "link_limit": 1, "links": [{"from_node": "add1", "from_socket": "result", "from_socket_uuid": "01d1d5ba-28f1-11ef-ae5b-906584de3e5b"}], "serialize": {"path": "node_graph.serializer", "name": "serialize_pickle"}, "deserialize": {"path": "node_graph.serializer", "name": "deserialize_pickle"}}, {"name": "y", "identifier": "General", "uuid": "01d61f4e-28f1-11ef-ae5b-906584de3e5b", "node_uuid": "01d61af8-28f1-11ef-ae5b-906584de3e5b", "type": "INPUT", "link_limit": 1, "links": [], "serialize": {"path": "node_graph.serializer", "name": "serialize_pickle"}, "deserialize": {"path": "node_graph.serializer", "name": "deserialize_pickle"}}, {"name": "x"}], "outputs": [{"name": "result"}], "position": [60, 60]}, "add2": {"label": "add2", "inputs": [{"name": "x", "identifier": "General", "uuid": "01db798a-28f1-11ef-ae5b-906584de3e5b", "node_uuid": "01db70b6-28f1-11ef-ae5b-906584de3e5b", "type": "INPUT", "link_limit": 1, "links": [{"from_node": "add_multiply_if1", "from_socket": "result", "from_socket_uuid": "01d62124-28f1-11ef-ae5b-906584de3e5b"}], "serialize": {"path": "node_graph.serializer", "name": "serialize_pickle"}, "deserialize": {"path": "node_graph.serializer", "name": "deserialize_pickle"}}, {"name": "y", "identifier": "General", "uuid": "01db7a5c-28f1-11ef-ae5b-906584de3e5b", "node_uuid": "01db70b6-28f1-11ef-ae5b-906584de3e5b", "type": "INPUT", "link_limit": 1, "links": [], "serialize": {"path": "node_graph.serializer", "name": "serialize_pickle"}, "deserialize": {"path": "node_graph.serializer", "name": "deserialize_pickle"}}, {"name": "x"}], "outputs": [], "position": [90, 90]}}, "links": [{"from_socket": "result", "from_node": "add1", "from_socket_uuid": "01d1d5ba-28f1-11ef-ae5b-906584de3e5b", "to_socket": "x", "to_node": "add_multiply_if1", "state": false}, {"from_socket": "result", "from_node": "add_multiply_if1", "from_socket_uuid": "01d62124-28f1-11ef-ae5b-906584de3e5b", "to_socket": "x", "to_node": "add2", "state": false}]} // Define Schemes to use in vanilla JS const Schemes = { diff --git a/docs/source/html/relax_eos.html b/docs/source/tutorial/html/relax_eos.html similarity index 94% rename from docs/source/html/relax_eos.html rename to docs/source/tutorial/html/relax_eos.html index 48f6245b..14d18052 100644 --- a/docs/source/html/relax_eos.html +++ b/docs/source/tutorial/html/relax_eos.html @@ -59,7 +59,7 @@ const { RenderUtils } = ReteRenderUtils; const styled = window.styled; - const workgraphData = {"name": "relax_eos", "uuid": "d2635f0e-230c-11ef-ba42-906584de3e5b", "state": "CREATED", "nodes": {"relax1": {"label": "relax1", "inputs": [{"name": "structure", "identifier": "General", "uuid": "d2676252-230c-11ef-ba42-906584de3e5b", "node_uuid": "d26741aa-230c-11ef-ba42-906584de3e5b", "type": "INPUT", "link_limit": 1, "links": [], "serialize": {"path": "node_graph.serializer", "name": "serialize_pickle"}, "deserialize": {"path": "node_graph.serializer", "name": "deserialize_pickle"}}, {"name": "parameters", "identifier": "General", "uuid": "d2676324-230c-11ef-ba42-906584de3e5b", "node_uuid": "d26741aa-230c-11ef-ba42-906584de3e5b", "type": "INPUT", "link_limit": 1, "links": [], "serialize": {"path": "node_graph.serializer", "name": "serialize_pickle"}, "deserialize": {"path": "node_graph.serializer", "name": "deserialize_pickle"}}, {"name": "pseudos", "identifier": "General", "uuid": "d26766c6-230c-11ef-ba42-906584de3e5b", "node_uuid": "d26741aa-230c-11ef-ba42-906584de3e5b", "type": "INPUT", "link_limit": 1, "links": [], "serialize": {"path": "node_graph.serializer", "name": "serialize_pickle"}, "deserialize": {"path": "node_graph.serializer", "name": "deserialize_pickle"}}, {"name": "kpoints", "identifier": "General", "uuid": "d26768ba-230c-11ef-ba42-906584de3e5b", "node_uuid": "d26741aa-230c-11ef-ba42-906584de3e5b", "type": "INPUT", "link_limit": 1, "links": [], "serialize": {"path": "node_graph.serializer", "name": "serialize_pickle"}, "deserialize": {"path": "node_graph.serializer", "name": "deserialize_pickle"}}], "outputs": [{"name": "output_structure"}], "position": [30, 30]}, "eos1": {"label": "eos1", "inputs": [{"name": "structure"}], "outputs": [], "position": [60, 60]}}, "links": [{"from_socket": "output_structure", "from_node": "relax1", "from_socket_uuid": "d2676d74-230c-11ef-ba42-906584de3e5b", "to_socket": "structure", "to_node": "eos1", "state": false}]} + const workgraphData = {"name": "relax_eos", "uuid": "08938ace-28f1-11ef-ae5b-906584de3e5b", "state": "CREATED", "nodes": {"relax1": {"label": "relax1", "inputs": [{"name": "structure", "identifier": "General", "uuid": "0899d1c2-28f1-11ef-ae5b-906584de3e5b", "node_uuid": "0899a242-28f1-11ef-ae5b-906584de3e5b", "type": "INPUT", "link_limit": 1, "links": [], "serialize": {"path": "node_graph.serializer", "name": "serialize_pickle"}, "deserialize": {"path": "node_graph.serializer", "name": "deserialize_pickle"}}, {"name": "parameters", "identifier": "General", "uuid": "0899d2ee-28f1-11ef-ae5b-906584de3e5b", "node_uuid": "0899a242-28f1-11ef-ae5b-906584de3e5b", "type": "INPUT", "link_limit": 1, "links": [], "serialize": {"path": "node_graph.serializer", "name": "serialize_pickle"}, "deserialize": {"path": "node_graph.serializer", "name": "deserialize_pickle"}}, {"name": "pseudos", "identifier": "General", "uuid": "0899d848-28f1-11ef-ae5b-906584de3e5b", "node_uuid": "0899a242-28f1-11ef-ae5b-906584de3e5b", "type": "INPUT", "link_limit": 1, "links": [], "serialize": {"path": "node_graph.serializer", "name": "serialize_pickle"}, "deserialize": {"path": "node_graph.serializer", "name": "deserialize_pickle"}}, {"name": "kpoints", "identifier": "General", "uuid": "0899db5e-28f1-11ef-ae5b-906584de3e5b", "node_uuid": "0899a242-28f1-11ef-ae5b-906584de3e5b", "type": "INPUT", "link_limit": 1, "links": [], "serialize": {"path": "node_graph.serializer", "name": "serialize_pickle"}, "deserialize": {"path": "node_graph.serializer", "name": "deserialize_pickle"}}], "outputs": [{"name": "output_structure"}], "position": [30, 30]}, "eos1": {"label": "eos1", "inputs": [{"name": "structure"}], "outputs": [], "position": [60, 60]}}, "links": [{"from_socket": "output_structure", "from_node": "relax1", "from_socket_uuid": "0899e2a2-28f1-11ef-ae5b-906584de3e5b", "to_socket": "structure", "to_node": "eos1", "state": false}]} // Define Schemes to use in vanilla JS const Schemes = { diff --git a/docs/source/html/test_calcjob.html b/docs/source/tutorial/html/test_calcjob.html similarity index 93% rename from docs/source/html/test_calcjob.html rename to docs/source/tutorial/html/test_calcjob.html index 41d10cb2..63049892 100644 --- a/docs/source/html/test_calcjob.html +++ b/docs/source/tutorial/html/test_calcjob.html @@ -59,7 +59,7 @@ const { RenderUtils } = ReteRenderUtils; const styled = window.styled; - const workgraphData = {"name": "test_calcjob", "uuid": "e5656e6c-230c-11ef-ba42-906584de3e5b", "state": "CREATED", "nodes": {"add1": {"label": "add1", "inputs": [{"name": "x", "identifier": "General", "uuid": "e567afc4-230c-11ef-ba42-906584de3e5b", "node_uuid": "e5679caa-230c-11ef-ba42-906584de3e5b", "type": "INPUT", "link_limit": 1, "links": [], "serialize": {"path": "node_graph.serializer", "name": "serialize_pickle"}, "deserialize": {"path": "node_graph.serializer", "name": "deserialize_pickle"}}, {"name": "y", "identifier": "General", "uuid": "e567b03c-230c-11ef-ba42-906584de3e5b", "node_uuid": "e5679caa-230c-11ef-ba42-906584de3e5b", "type": "INPUT", "link_limit": 1, "links": [], "serialize": {"path": "node_graph.serializer", "name": "serialize_pickle"}, "deserialize": {"path": "node_graph.serializer", "name": "deserialize_pickle"}}], "outputs": [{"name": "sum"}], "position": [30, 30]}, "add2": {"label": "add2", "inputs": [{"name": "x", "identifier": "General", "uuid": "e56a9180-230c-11ef-ba42-906584de3e5b", "node_uuid": "e56a4982-230c-11ef-ba42-906584de3e5b", "type": "INPUT", "link_limit": 1, "links": [{"from_node": "add1", "from_socket": "sum", "from_socket_uuid": "e567b226-230c-11ef-ba42-906584de3e5b"}], "serialize": {"path": "node_graph.serializer", "name": "serialize_pickle"}, "deserialize": {"path": "node_graph.serializer", "name": "deserialize_pickle"}}, {"name": "y", "identifier": "General", "uuid": "e56a91f8-230c-11ef-ba42-906584de3e5b", "node_uuid": "e56a4982-230c-11ef-ba42-906584de3e5b", "type": "INPUT", "link_limit": 1, "links": [], "serialize": {"path": "node_graph.serializer", "name": "serialize_pickle"}, "deserialize": {"path": "node_graph.serializer", "name": "deserialize_pickle"}}, {"name": "x"}], "outputs": [], "position": [60, 60]}}, "links": [{"from_socket": "sum", "from_node": "add1", "from_socket_uuid": "e567b226-230c-11ef-ba42-906584de3e5b", "to_socket": "x", "to_node": "add2", "state": false}]} + const workgraphData = {"name": "test_calcjob", "uuid": "f1f2ff20-28f0-11ef-ae5b-906584de3e5b", "state": "CREATED", "nodes": {"add1": {"label": "add1", "inputs": [{"name": "x", "identifier": "General", "uuid": "f1f7945e-28f0-11ef-ae5b-906584de3e5b", "node_uuid": "f1f76358-28f0-11ef-ae5b-906584de3e5b", "type": "INPUT", "link_limit": 1, "links": [], "serialize": {"path": "node_graph.serializer", "name": "serialize_pickle"}, "deserialize": {"path": "node_graph.serializer", "name": "deserialize_pickle"}}, {"name": "y", "identifier": "General", "uuid": "f1f795d0-28f0-11ef-ae5b-906584de3e5b", "node_uuid": "f1f76358-28f0-11ef-ae5b-906584de3e5b", "type": "INPUT", "link_limit": 1, "links": [], "serialize": {"path": "node_graph.serializer", "name": "serialize_pickle"}, "deserialize": {"path": "node_graph.serializer", "name": "deserialize_pickle"}}], "outputs": [{"name": "sum"}], "position": [30, 30]}, "add2": {"label": "add2", "inputs": [{"name": "x", "identifier": "General", "uuid": "f1fb835c-28f0-11ef-ae5b-906584de3e5b", "node_uuid": "f1fb6296-28f0-11ef-ae5b-906584de3e5b", "type": "INPUT", "link_limit": 1, "links": [{"from_node": "add1", "from_socket": "sum", "from_socket_uuid": "f1f799cc-28f0-11ef-ae5b-906584de3e5b"}], "serialize": {"path": "node_graph.serializer", "name": "serialize_pickle"}, "deserialize": {"path": "node_graph.serializer", "name": "deserialize_pickle"}}, {"name": "y", "identifier": "General", "uuid": "f1fb842e-28f0-11ef-ae5b-906584de3e5b", "node_uuid": "f1fb6296-28f0-11ef-ae5b-906584de3e5b", "type": "INPUT", "link_limit": 1, "links": [], "serialize": {"path": "node_graph.serializer", "name": "serialize_pickle"}, "deserialize": {"path": "node_graph.serializer", "name": "deserialize_pickle"}}, {"name": "x"}], "outputs": [], "position": [60, 60]}}, "links": [{"from_socket": "sum", "from_node": "add1", "from_socket_uuid": "f1f799cc-28f0-11ef-ae5b-906584de3e5b", "to_socket": "x", "to_node": "add2", "state": false}]} // Define Schemes to use in vanilla JS const Schemes = { diff --git a/docs/source/tutorial/index.rst b/docs/source/tutorial/index.rst index 9b70a97b..3b568111 100644 --- a/docs/source/tutorial/index.rst +++ b/docs/source/tutorial/index.rst @@ -8,5 +8,6 @@ In this tutorials, you will see severl examples in real applications. :maxdepth: 2 :caption: Contents: + zero_to_hero qe eos diff --git a/docs/source/zero_to_hero.ipynb b/docs/source/tutorial/zero_to_hero.ipynb similarity index 59% rename from docs/source/zero_to_hero.ipynb rename to docs/source/tutorial/zero_to_hero.ipynb index 3e96b15e..35284a93 100644 --- a/docs/source/zero_to_hero.ipynb +++ b/docs/source/tutorial/zero_to_hero.ipynb @@ -121,7 +121,7 @@ " " ], "text/plain": [ - "" + "" ] }, "execution_count": 3, @@ -199,9 +199,9 @@ "name": "stdout", "output_type": "stream", "text": [ - "WorkGraph node created, PK: 56075\n", + "WorkGraph node created, PK: 62956\n", "\n", - "Result of multiply1 is uuid: 91a1eaca-3b0a-4f3b-8262-751ef361cf6d (pk: 56079) value: 20 \n", + "Result of multiply1 is uuid: f22407a1-415d-47d8-9516-f3f1f492bb83 (pk: 62968) value: 20 \n", "\n", "\n" ] @@ -215,153 +215,147 @@ "\n", "\n", - "\n", - "\n", - "\n", - "\n", + "\n", + "\n", + "\n", + "\n", "\n", - "N56075\n", - "\n", - "WorkGraph<add_multiply_workflow> (56075)\n", - "State: finished\n", - "Exit Code: 0\n", + "N62956\n", + "\n", + "WorkGraph<add_multiply_workflow> (62956)\n", + "State: finished\n", + "Exit Code: 0\n", "\n", - "\n", + "\n", "\n", - "N56076\n", - "\n", - "add (56076)\n", - "State: finished\n", - "Exit Code: 0\n", + "N62964\n", + "\n", + "add (62964)\n", + "State: finished\n", + "Exit Code: 0\n", "\n", - "\n", - "\n", - "N56075->N56076\n", - "\n", - "\n", - "CALL_CALC\n", - "add1\n", + "\n", + "\n", + "N62956->N62964\n", + "\n", + "\n", + "CALL_CALC\n", + "add1\n", "\n", - "\n", + "\n", "\n", - "N56078\n", - "\n", - "multiply (56078)\n", - "State: finished\n", - "Exit Code: 0\n", + "N62967\n", + "\n", + "multiply (62967)\n", + "State: finished\n", + "Exit Code: 0\n", "\n", - "\n", - "\n", - "N56075->N56078\n", - "\n", - "\n", - "CALL_CALC\n", - "multiply1\n", + "\n", + "\n", + "N62956->N62967\n", + "\n", + "\n", + "CALL_CALC\n", + "multiply1\n", "\n", - "\n", + "\n", "\n", - "N56080\n", - "\n", - "Int (56080)\n", - "value: 0\n", + "N62969\n", + "\n", + "Int (62969)\n", "\n", - "\n", - "\n", - "N56075->N56080\n", - "\n", - "\n", - "RETURN\n", - "execution_count\n", + "\n", + "\n", + "N62956->N62969\n", + "\n", + "\n", + "RETURN\n", + "execution_count\n", "\n", - "\n", + "\n", "\n", - "N56072\n", - "\n", - "Int (56072)\n", - "value: 2\n", + "N62953\n", + "\n", + "Int (62953)\n", "\n", - "\n", - "\n", - "N56072->N56075\n", - "\n", - "\n", - "INPUT_WORK\n", - "wg__nodes__add1__properties__x__value\n", + "\n", + "\n", + "N62953->N62956\n", + "\n", + "\n", + "INPUT_WORK\n", + "wg__nodes__add1__properties__x__value\n", "\n", - "\n", + "\n", "\n", - "N56073\n", - "\n", - "Int (56073)\n", - "value: 3\n", + "N62954\n", + "\n", + "Int (62954)\n", "\n", - "\n", - "\n", - "N56073->N56075\n", - "\n", - "\n", - "INPUT_WORK\n", - "wg__nodes__add1__properties__y__value\n", + "\n", + "\n", + "N62954->N62956\n", + "\n", + "\n", + "INPUT_WORK\n", + "wg__nodes__add1__properties__y__value\n", "\n", - "\n", + "\n", "\n", - "N56074\n", - "\n", - "Int (56074)\n", - "value: 4\n", + "N62955\n", + "\n", + "Int (62955)\n", "\n", - "\n", - "\n", - "N56074->N56075\n", - "\n", - "\n", - "INPUT_WORK\n", - "wg__nodes__multiply1__properties__y__value\n", + "\n", + "\n", + "N62955->N62956\n", + "\n", + "\n", + "INPUT_WORK\n", + "wg__nodes__multiply1__properties__y__value\n", "\n", - "\n", + "\n", "\n", - "N56077\n", - "\n", - "Int (56077)\n", - "value: 5\n", + "N62966\n", + "\n", + "Int (62966)\n", "\n", - "\n", + "\n", "\n", - "N56077->N56078\n", - "\n", - "\n", - "INPUT_CALC\n", - "x\n", + "N62966->N62967\n", + "\n", + "\n", + "INPUT_CALC\n", + "x\n", "\n", - "\n", - "\n", - "N56076->N56077\n", - "\n", - "\n", - "CREATE\n", - "result\n", + "\n", + "\n", + "N62964->N62966\n", + "\n", + "\n", + "CREATE\n", + "result\n", "\n", - "\n", + "\n", "\n", - "N56079\n", - "\n", - "Int (56079)\n", - "value: 20\n", + "N62968\n", + "\n", + "Int (62968)\n", "\n", - "\n", - "\n", - "N56078->N56079\n", - "\n", - "\n", - "CREATE\n", - "result\n", + "\n", + "\n", + "N62967->N62968\n", + "\n", + "\n", + "CREATE\n", + "result\n", "\n", "\n", "\n" ], "text/plain": [ - "" + "" ] }, "execution_count": 4, @@ -374,9 +368,11 @@ "from aiida.orm import Int\n", "\n", "#------------------------- Submit the calculation -------------------\n", - "wg.submit(inputs = {\"add1\": {\"x\": Int(2), \"y\": Int(3)},\n", - " \"multiply1\": {\"y\": Int(4)}},\n", - " wait=True)\n", + "wg.submit(inputs = {\"add1\": {\"x\": Int(2),\n", + " \"y\": Int(3)},\n", + " \"multiply1\": {\"y\": Int(4)}\n", + " },\n", + " wait=True)\n", "#------------------------- Print the output -------------------------\n", "print(\"\\nResult of multiply1 is {} \\n\\n\".format(wg.nodes[\"multiply1\"].outputs['result'].value))\n", "#------------------------- Generate node graph -------------------\n", @@ -396,7 +392,7 @@ }, { "cell_type": "code", - "execution_count": 15, + "execution_count": 5, "id": "bc5c5011", "metadata": {}, "outputs": [ @@ -415,10 +411,10 @@ " " ], "text/plain": [ - "" + "" ] }, - "execution_count": 15, + "execution_count": 5, "metadata": {}, "output_type": "execute_result" } @@ -449,7 +445,7 @@ }, { "cell_type": "code", - "execution_count": 16, + "execution_count": 6, "id": "323561e3", "metadata": {}, "outputs": [ @@ -468,10 +464,10 @@ " " ], "text/plain": [ - "" + "" ] }, - "execution_count": 16, + "execution_count": 6, "metadata": {}, "output_type": "execute_result" } @@ -527,7 +523,7 @@ " " ], "text/plain": [ - "" + "" ] }, "execution_count": 7, @@ -581,7 +577,7 @@ "name": "stdout", "output_type": "stream", "text": [ - "WorkGraph node created, PK: 56085\n", + "WorkGraph node created, PK: 62976\n", "Energy of a N atom: -266.359\n", "Energy of an un-relaxed N2 molecule: -547.169\n", "Atomization energy: 14.451 eV\n" @@ -683,381 +679,379 @@ "\n", "\n", - "\n", - "\n", - "\n", - "\n", + "\n", + "\n", + "\n", + "\n", "\n", - "N56085\n", - "\n", - "WorkGraph<atomization_energy> (56085)\n", - "State: finished\n", - "Exit Code: 0\n", + "N62976\n", + "\n", + "WorkGraph<atomization_energy> (62976)\n", + "State: finished\n", + "Exit Code: 0\n", "\n", - "\n", + "\n", "\n", - "N56087\n", - "\n", - "PwCalculation (56087)\n", - "State: finished\n", - "Exit Code: 0\n", + "N62979\n", + "\n", + "PwCalculation (62979)\n", + "State: finished\n", + "Exit Code: 0\n", "\n", - "\n", - "\n", - "N56085->N56087\n", - "\n", - "\n", - "CALL_CALC\n", - "pw_mol\n", + "\n", + "\n", + "N62976->N62979\n", + "\n", + "\n", + "CALL_CALC\n", + "pw_atom\n", "\n", - "\n", - "\n", - "N56086\n", - "\n", - "PwCalculation (56086)\n", - "State: finished\n", - "Exit Code: 0\n", + "\n", + "\n", + "N62980\n", + "\n", + "PwCalculation (62980)\n", + "State: finished\n", + "Exit Code: 0\n", "\n", - "\n", + "\n", "\n", - "N56085->N56086\n", - "\n", - "\n", - "CALL_CALC\n", - "pw_atom\n", + "N62976->N62980\n", + "\n", + "\n", + "CALL_CALC\n", + "pw_mol\n", "\n", - "\n", + "\n", "\n", - "N56098\n", - "\n", - "atomization_energy (56098)\n", - "State: finished\n", - "Exit Code: 0\n", + "N62991\n", + "\n", + "atomization_energy (62991)\n", + "State: finished\n", + "Exit Code: 0\n", "\n", - "\n", - "\n", - "N56085->N56098\n", - "\n", - "\n", - "CALL_CALC\n", - "atomization_energy\n", + "\n", + "\n", + "N62976->N62991\n", + "\n", + "\n", + "CALL_CALC\n", + "atomization_energy\n", "\n", - "\n", + "\n", "\n", - "N56100\n", - "\n", - "Int (56100)\n", - "value: 0\n", + "N62993\n", + "\n", + "Int (62993)\n", "\n", - "\n", - "\n", - "N56085->N56100\n", - "\n", - "\n", - "RETURN\n", - "execution_count\n", + "\n", + "\n", + "N62976->N62993\n", + "\n", + "\n", + "RETURN\n", + "execution_count\n", "\n", "\n", "\n", "N38\n", - "\n", - "InstalledCode (38)\n", - "Quantum Espresso from Conda\n", + "\n", + "InstalledCode (38)\n", + "Quantum Espresso from Conda\n", "\n", - "\n", - "\n", - "N38->N56085\n", - "\n", - "\n", - "INPUT_WORK\n", - "wg__nodes__pw_mol__properties__code__value\n", + "\n", + "\n", + "N38->N62976\n", + "\n", + "\n", + "INPUT_WORK\n", + "wg__nodes__pw_atom__properties__code__value\n", "\n", - "\n", - "\n", - "N38->N56085\n", - "\n", - "\n", - "INPUT_WORK\n", - "wg__nodes__pw_atom__properties__code__value\n", + "\n", + "\n", + "N38->N62976\n", + "\n", + "\n", + "INPUT_WORK\n", + 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"N56094\n", - "\n", - "Dict (56094)\n", + "\n", + "\n", + "N62987->N62991\n", + "\n", + "\n", + "INPUT_CALC\n", + "output_atom\n", "\n", - "\n", - "\n", - "N56094->N56098\n", - "\n", - "\n", - "INPUT_CALC\n", - "output_atom\n", + "\n", + "\n", + "N62988\n", + "\n", + "BandsData (62988)\n", + "(Path of 1 kpts)\n", "\n", - "\n", - "\n", - "N56086->N56088\n", - "\n", - "\n", - "CREATE\n", - "remote_folder\n", + "\n", + "\n", + "N62989\n", + "\n", + "TrajectoryData (62989)\n", "\n", - "\n", - "\n", - "N56086->N56090\n", - "\n", - "\n", - "CREATE\n", - "retrieved\n", + "\n", + "\n", + "N62990\n", + "\n", + "Dict (62990)\n", "\n", - "\n", + "\n", + "\n", + "N62990->N62991\n", + "\n", + "\n", + "INPUT_CALC\n", + "output_mol\n", + "\n", + "\n", "\n", - "N56086->N56092\n", - "\n", - "\n", - "CREATE\n", - "output_band\n", + "N62980->N62982\n", + "\n", + "\n", + "CREATE\n", + "remote_folder\n", "\n", - "\n", - "\n", - "N56086->N56093\n", - "\n", - "\n", - "CREATE\n", - "output_trajectory\n", + "\n", + "\n", + "N62980->N62984\n", + "\n", + "\n", + "CREATE\n", + "retrieved\n", "\n", - "\n", - "\n", - "N56086->N56094\n", - "\n", - "\n", - "CREATE\n", - "output_parameters\n", + "\n", + "\n", + "N62980->N62988\n", + "\n", + "\n", + "CREATE\n", + "output_band\n", "\n", - "\n", + "\n", "\n", - "N56097->N56098\n", - "\n", - "\n", - "INPUT_CALC\n", - "output_mol\n", + "N62980->N62989\n", + "\n", + "\n", + "CREATE\n", + "output_trajectory\n", + "\n", + "\n", + "\n", + "N62980->N62990\n", + "\n", + "\n", + "CREATE\n", + "output_parameters\n", "\n", - "\n", + "\n", "\n", - "N56099\n", - "\n", - "Float (56099)\n", - "value: 14.45126288059\n", + "N62992\n", + "\n", + "Float (62992)\n", "\n", - "\n", - "\n", - "N56098->N56099\n", - "\n", - "\n", - "CREATE\n", - "result\n", + "\n", + "\n", + "N62991->N62992\n", + "\n", + "\n", + "CREATE\n", + "result\n", "\n", "\n", "\n" ], "text/plain": [ - "" + "" ] }, "execution_count": 9, @@ -1115,7 +1109,7 @@ " " ], "text/plain": [ - "" + "" ] }, "execution_count": 10, @@ -1158,9 +1152,9 @@ "name": "stdout", "output_type": "stream", "text": [ - "WorkGraph node created, PK: 56101\n", + "WorkGraph node created, PK: 62994\n", "\n", - "Result of add2 is uuid: 267852ce-5ec2-4cb8-ba66-d0959d1d45d5 (pk: 56113) value: 7 \n", + "Result of add2 is uuid: 21a075a2-c4fd-4d4c-8fea-0b7c3d7c19ec (pk: 63006) value: 7 \n", "\n", "\n" ] @@ -1280,7 +1274,7 @@ " " ], "text/plain": [ - "" + "" ] }, "execution_count": 13, @@ -1327,7 +1321,7 @@ " " ], "text/plain": [ - "" + "" ] }, "execution_count": 14,