PyscfParser: Add unit tests for parsing of FCIDUMP and CUBE files

src/aiida_pyscf/parsers/base.py

@@ -58,7 +58,12 @@ def parse(self, retrieved_temporary_folder: str | None = None, **kwargs):  # pyl
             for filepath_cubegen in dirpath_temporary.glob('*.cube'):
                 self.out(f'cubegen.{filepath_cubegen.stem}', SinglefileData(filepath_cubegen))
 
+            print(list(dirpath_temporary.iterdir()))
             for filepath_fcidump in dirpath_temporary.glob('*.fcidump'):
+                print(filepath_fcidump)
+                print('KEY', f'fcidump.{filepath_fcidump.stem}')
+                print(self.node.process_class)
+                print(self.node.process_class.spec().outputs)
                 self.out(f'fcidump.{filepath_fcidump.stem}', SinglefileData(filepath_fcidump))
 
         self.out('parameters', Dict(parsed_json))

tests/conftest.py

@@ -69,7 +69,7 @@ def factory(process_class, inputs=None, return_process=False):
 
 
 @pytest.fixture
-def generate_calc_job_node(filepath_tests, aiida_computer_local):
+def generate_calc_job_node(filepath_tests, aiida_computer_local, tmp_path):
     """Create and return a :class:`aiida.orm.CalcJobNode` instance."""
 
     def flatten_inputs(inputs, prefix=''):
@@ -82,7 +82,9 @@ def flatten_inputs(inputs, prefix=''):
                 flat_inputs.append((prefix + key, value))
         return flat_inputs
 
-    def factory(entry_point: str, test_name: str | None = None, inputs: dict = None):
+    def factory(
+        entry_point: str, test_name: str, inputs: dict = None, retrieve_temporary_list: list[str] | None = None
+    ):
         """Create and return a :class:`aiida.orm.CalcJobNode` instance."""
         node = CalcJobNode(computer=aiida_computer_local(), process_type=f'aiida.calculations:{entry_point}')
 
@@ -93,13 +95,24 @@ def factory(entry_point: str, test_name: str | None = None, inputs: dict = None)
 
         node.store()
 
-        if test_name:
-            filepath_retrieved = filepath_tests / 'parsers' / 'fixtures' / entry_point.split('.')[-1] / test_name
+        filepath_retrieved = filepath_tests / 'parsers' / 'fixtures' / entry_point.split('.')[-1] / test_name
 
-            retrieved = FolderData()
-            retrieved.base.repository.put_object_from_tree(filepath_retrieved)
-            retrieved.base.links.add_incoming(node, link_type=LinkType.CREATE, link_label='retrieved')
-            retrieved.store()
+        retrieved = FolderData()
+        retrieved.base.repository.put_object_from_tree(filepath_retrieved)
+        retrieved.base.links.add_incoming(node, link_type=LinkType.CREATE, link_label='retrieved')
+        retrieved.store()
+
+        if retrieve_temporary_list:
+            for pattern in retrieve_temporary_list:
+                for filename in filepath_retrieved.glob(pattern):
+                    filepath = tmp_path / filename.relative_to(filepath_retrieved)
+                    print(tmp_path)
+                    print(filename)
+                    print(filename.relative_to(filepath_retrieved))
+                    print(filepath)
+                    filepath.write_bytes(filename.read_bytes())
+
+            return node, tmp_path
 
         return node
 
@@ -144,7 +157,7 @@ def factory(inputs=None, exit_code=None):
         :param exit_code: exit code for the ``PyscfCalculation``.
         """
         process = generate_workchain('pyscf.base', {'pyscf': inputs or generate_inputs_pyscf()})
-        node = generate_calc_job_node('pyscf.base', inputs={'parameters': Dict()})
+        node = generate_calc_job_node('pyscf.base', 'default', inputs={'parameters': Dict()})
         process.ctx.iteration = 1
         process.ctx.children = [node]
 

tests/parsers/fixtures/base/cubegen/mo_5.cube

@@ -0,0 +1 @@
+dummy fcidump file

tests/parsers/fixtures/base/cubegen/results.json

@@ -0,0 +1 @@
+{}

tests/parsers/fixtures/base/fcidump/active_space_5_6_8_9.fcidump

@@ -0,0 +1 @@
+dummy fcidump file

tests/parsers/fixtures/base/fcidump/results.json

@@ -0,0 +1 @@
+{}

tests/parsers/test_base.py

@@ -1,6 +1,8 @@
 # -*- coding: utf-8 -*-
 """Tests for the :mod:`aiida_pyscf.parsers.base` module."""
 # pylint: disable=redefined-outer-name
+from aiida.orm import SinglefileData
+
 from aiida_pyscf.calculations.base import PyscfCalculation
 
 
@@ -36,3 +38,29 @@ def test_failed_missing_result(generate_calc_job_node, generate_parser):
 
     assert calcfunction.is_failed
     assert calcfunction.exit_status == PyscfCalculation.exit_codes.ERROR_OUTPUT_RESULTS_MISSING.status
+
+
+def test_cubegen(generate_calc_job_node, generate_parser, generate_structure):
+    """Test parsing the outputs of a job that computed CUBE files."""
+    inputs = {'structure': generate_structure('N2')}
+    node, tmp_path = generate_calc_job_node('pyscf.base', 'cubegen', inputs, retrieve_temporary_list=['*.cube'])
+    parser = generate_parser('pyscf.base')
+    results, calcfunction = parser.parse_from_node(node, retrieved_temporary_folder=tmp_path, store_provenance=False)
+
+    assert calcfunction.is_finished, calcfunction.exception
+    assert calcfunction.is_finished_ok, calcfunction.exit_message
+    assert 'cubegen' in results
+    assert all(isinstance(node, SinglefileData) for node in results['cubegen'].values())
+
+
+def test_fcidump(generate_calc_job_node, generate_parser, generate_structure):
+    """Test parsing the outputs of a job that computed FCIDUMP files."""
+    inputs = {'structure': generate_structure('N2')}
+    node, tmp_path = generate_calc_job_node('pyscf.base', 'fcidump', inputs, retrieve_temporary_list=['*.fcidump'])
+    parser = generate_parser('pyscf.base')
+    results, calcfunction = parser.parse_from_node(node, retrieved_temporary_folder=tmp_path, store_provenance=False)
+
+    assert calcfunction.is_finished, calcfunction.exception
+    assert calcfunction.is_finished_ok, calcfunction.exit_message
+    assert 'fcidump' in results
+    assert all(isinstance(node, SinglefileData) for node in results['fcidump'].values())