Skip to content
Permalink

Comparing changes

This is a direct comparison between two commits made in this repository or its related repositories. View the default comparison for this range or learn more about diff comparisons.

Open a pull request

Create a new pull request by comparing changes across two branches. If you need to, you can also . Learn more about diff comparisons here.
base repository: aiidateam/aiida-quantumespresso
Failed to load repositories. Confirm that selected base ref is valid, then try again.
Loading
base: fae0e0d9f8079951bd0d3134cec970537b353135
Choose a base ref
..
head repository: aiidateam/aiida-quantumespresso
Failed to load repositories. Confirm that selected head ref is valid, then try again.
Loading
compare: 3ed7e915d6dae8cd2f6ee1ee79c06263e5821b50
Choose a head ref
Showing with 2,249 additions and 1,475 deletions.
  1. +1 −1 .github/workflows/nightly.yml
  2. +102 −0 CHANGELOG.md
  3. +3 −1 README.md
  4. +1 −0 docs/Makefile
  5. +13 −0 docs/source/_static/aiida-custom.css
  6. +20 −1 docs/source/_static/aiida-qe-custom.css
  7. +1 −1 docs/source/_templates/icon-links.html
  8. +32 −12 docs/source/conf.py
  9. +3 −3 docs/source/howto/calculations/ph.md
  10. +10 −8 docs/source/howto/calculations/pw.md
  11. +295 −0 docs/source/tutorials/first_pw.md
  12. +42 −286 docs/source/tutorials/index.md
  13. +366 −0 docs/source/tutorials/magnetism.md
  14. +2 −1 pyproject.toml
  15. +1 −1 src/aiida_quantumespresso/__init__.py
  16. +16 −0 src/aiida_quantumespresso/calculations/__init__.py
  17. +0 −6 src/aiida_quantumespresso/calculations/cp.py
  18. +0 −4 src/aiida_quantumespresso/calculations/dos.py
  19. +123 −0 src/aiida_quantumespresso/calculations/functions/create_magnetic_configuration.py
  20. +0 −4 src/aiida_quantumespresso/calculations/matdyn.py
  21. +8 −0 src/aiida_quantumespresso/calculations/namelists.py
  22. +0 −6 src/aiida_quantumespresso/calculations/neb.py
  23. +2 −7 src/aiida_quantumespresso/calculations/open_grid.py
  24. +3 −1 src/aiida_quantumespresso/calculations/pp.py
  25. +0 −4 src/aiida_quantumespresso/calculations/projwfc.py
  26. +7 −10 src/aiida_quantumespresso/calculations/pw.py
  27. +0 −8 src/aiida_quantumespresso/calculations/pw2gw.py
  28. +0 −4 src/aiida_quantumespresso/calculations/pw2wannier90.py
  29. +1 −4 src/aiida_quantumespresso/calculations/q2r.py
  30. +0 −6 src/aiida_quantumespresso/calculations/xspectra.py
  31. +177 −24 src/aiida_quantumespresso/parsers/base.py
  32. +22 −12 src/aiida_quantumespresso/parsers/cp.py
  33. +22 −35 src/aiida_quantumespresso/parsers/dos.py
  34. +20 −18 src/aiida_quantumespresso/parsers/matdyn.py
  35. +50 −69 src/aiida_quantumespresso/parsers/neb.py
  36. +33 −37 src/aiida_quantumespresso/parsers/open_grid.py
  37. +2 −102 src/aiida_quantumespresso/parsers/parse_raw/base.py
  38. +1 −6 src/aiida_quantumespresso/parsers/parse_raw/cp.py
  39. +8 −105 src/aiida_quantumespresso/parsers/parse_raw/neb.py
  40. +3 −50 src/aiida_quantumespresso/parsers/parse_raw/ph.py
  41. +0 −46 src/aiida_quantumespresso/parsers/parse_raw/pw2gw.py
  42. +33 −41 src/aiida_quantumespresso/parsers/ph.py
  43. +57 −112 src/aiida_quantumespresso/parsers/pp.py
  44. +29 −45 src/aiida_quantumespresso/parsers/projwfc.py
  45. +4 −2 src/aiida_quantumespresso/parsers/pw.py
  46. +24 −56 src/aiida_quantumespresso/parsers/pw2gw.py
  47. +16 −18 src/aiida_quantumespresso/parsers/pw2wannier90.py
  48. +24 −17 src/aiida_quantumespresso/parsers/q2r.py
  49. +174 −206 src/aiida_quantumespresso/parsers/xspectra.py
  50. +45 −1 src/aiida_quantumespresso/tools/calculations/pw.py
  51. +49 −0 src/aiida_quantumespresso/workflows/functions/get_marked_structures.py
  52. +2 −4 src/aiida_quantumespresso/workflows/protocols/utils.py
  53. +4 −1 src/aiida_quantumespresso/workflows/pw/base.py
  54. +104 −67 src/aiida_quantumespresso/workflows/xps.py
  55. +207 −0 tests/calculations/functions/test_create_magnetic_configuration.py
  56. +23 −0 tests/conftest.py
  57. +2 −1 tests/parsers/test_cp/test_cp_default_6_6_autopilot_.yml
  58. +2 −1 tests/parsers/test_cp/test_cp_default_6_6_cgstep_.yml
  59. +2 −1 tests/parsers/test_cp/test_cp_default_6_6_cgsteps_.yml
  60. +2 −1 tests/parsers/test_cp/test_cp_default_6_6_verlet_.yml
  61. +2 −1 tests/parsers/test_cp/test_cp_default_default_.yml
  62. +1 −2 tests/parsers/test_dos/test_dos_default.yml
  63. +2 −1 tests/parsers/test_matdyn/test_matdyn_default.yml
  64. +2 −2 tests/parsers/test_neb.py
  65. +1 −1 tests/parsers/test_neb/test_neb_default.yml
  66. +1 −2 tests/parsers/test_open_grid/test_open_grid_default.yml
  67. +1 −1 tests/parsers/test_ph.py
  68. +1 −0 tests/parsers/test_ph/test_ph_default_default_.yml
  69. +1 −0 tests/parsers/test_ph/test_ph_default_no_modes_printed_.yml
  70. +1 −0 tests/parsers/test_ph/test_ph_default_single_qpoint_.yml
  71. +1 −0 tests/parsers/test_ph/test_ph_not_converged.yml
  72. +1 −0 tests/parsers/test_ph/test_ph_out_of_walltime.yml
  73. +6 −3 tests/parsers/test_pw.py
  74. +1 −1 tests/parsers/test_pw2gw/test_pw2gw_default_data.yml
  75. +1 −2 tests/parsers/test_pw2wannier90/test_pw2wannier90_default.yml
  76. +1 −1 tests/parsers/test_xspectra/test_xspectra_default.yml
  77. +1 −1 tests/parsers/test_xspectra/test_xspectra_spin.yml
  78. +19 −0 tests/workflows/functions/test_get_marked_structures.py
  79. +1 −0 tests/workflows/ph/test_base/test_merge_outputs_merge_outputs_.yml
  80. +1 −0 tests/workflows/ph/test_base/test_merge_outputs_merge_outputs_singleq_.yml
  81. +3 −0 tests/workflows/protocols/pw/test_bands/test_default.yml
  82. +2 −0 tests/workflows/protocols/pw/test_relax/test_default.yml
  83. +2 −0 tests/workflows/protocols/test_pdos/test_default.yml
  84. +1 −0 tests/workflows/protocols/xspectra/test_core/test_default.yml
  85. +2 −0 tests/workflows/protocols/xspectra/test_crystal/test_default.yml
2 changes: 1 addition & 1 deletion .github/workflows/nightly.yml
Original file line number Diff line number Diff line change
@@ -20,7 +20,7 @@ jobs:

strategy:
matrix:
python-version: ['3.8', '3.9', '3.10', '3.11']
python-version: ['3.9', '3.10', '3.11']

services:
postgres:
102 changes: 102 additions & 0 deletions CHANGELOG.md
Original file line number Diff line number Diff line change
@@ -1,3 +1,105 @@
## v4.4.0

This minor release mainly includes documentation changes, but also a small breaking change in [[a389629](https://github.com/aiidateam/aiida-quantumespresso/commit/a389629387b74805ffe2f4d6515ac05b8f62b4d5)].
Work chains that wrap the `PwBaseWorkChain` for an `nscf` or `bands` calculation and add the `parent_folder` during runtime would have to adapt the `validator` for the `pw` name space as follows to avoid warnings:

```python
spec.inputs['nscf']['pw'].validator = PwCalculation.validate_inputs_base
```

Now, the validator that checks for the presence of the `parent_folder` in the inputs is adapted so it checks if the `parent_folder` port is in the name space.
If not, the validation is skipped.
So work chains that wrap the `PwBaseWorkChain` to run an `nscf` or `bands` calculation can simply exclude the `parent_folder` port in the `pw` name space:

```python
spec.expose_inputs(
PwBaseWorkChain,
namespace='nscf',
exclude=('clean_workdir', 'pw.structure', 'pw.parent_folder'),
namespace_options={
'help': 'Inputs for the `PwBaseWorkChain` of the `nscf` calculation.',
'validator': validate_nscf
}
)
```

A new calculation function `create_magnetic_configuration` is added, which can be used to create a new `StructureData` with the required kinds for a specific magnetic configuration.
For example, for an HCP structure with two Co sites:

```python
In [1]: from aiida import orm

In [2]: from ase.build import bulk
...: structure = orm.StructureData(ase=bulk('Co', 'hcp', 2.5, 4.06))
```

The `create_magnetic_configuration` can be used to quickly create a new `StructureData` with two different kinds:

```python
In [3]: from aiida_quantumespresso.calculations.functions.create_magnetic_configuration import create_magnetic_configuration
...:
...: results = create_magnetic_configuration(structure, [-2, 2])

In [4]: results['structure'].sites
Out[4]:
[<Site: kind name 'Co0' @ -2.7755575615629e-17,1.4433756729741,2.03>,
<Site: kind name 'Co1' @ 0.0,0.0,0.0>]

In [5]: results['magnetic_moments'].get_dict()
Out[5]: {'Co0': 2, 'Co1': -2}
```

For more information, see the tutorial on how to work with magnetic systems:

https://aiida-quantumespresso.readthedocs.io/en/latest/tutorials/magnetism.html

The release also makes an important change in the dependencies related to a bug introduced in `pydantic`, see:

https://github.com/pydantic/pydantic/issues/5821

Hence the version of `pydantic` is adapted to `1.10.8`, where this bug is fixed.

### ‼️ Breaking changes

* `PwCalculation`: refactor `parent_folder` validation [[a389629](https://github.com/aiidateam/aiida-quantumespresso/commit/a389629387b74805ffe2f4d6515ac05b8f62b4d5)]

### ✨ New features

* Add the `create_magnetic_configuration` function [[d9b18a7](https://github.com/aiidateam/aiida-quantumespresso/commit/d9b18a7c20ce023018755c202f8d06cbf8bd27c5)]

### 👌 Improvements

* `PpParser`: Include exception in `ERROR_OUTPUT_DATAFILE_PARSE` message [[72f114e](https://github.com/aiidateam/aiida-quantumespresso/commit/72f114e4b05b45297abf0954b6334f5a461ed17e)]

### 🐛 Bug Fixes

* `PwParser`: Fix case when `settings` are not provided [[5d4a7d9](https://github.com/aiidateam/aiida-quantumespresso/commit/5d4a7d9405b757e2ecf65a72c1ee92aa2fb36a39)]

### 📚 Documentation

* Small improvements to "Installation" page [[90ad1d6](https://github.com/aiidateam/aiida-quantumespresso/commit/90ad1d6026d3c4b557970d6cc7626e85195ca4dc)]
* Switch to `sphinx-book-theme` from `pydata_sphinx_theme` [[3578a9d](https://github.com/aiidateam/aiida-quantumespresso/commit/3578a9d08af5e8cdd0851f852185bce2f2c7bd51)]
* Switch to using MyST Markdown [[37d2a14](https://github.com/aiidateam/aiida-quantumespresso/commit/37d2a14256480785491429c4ca424ebdc258ae34)]
* Add how-to for `PwCalculationTools.get_scf_accuracy` [[29b4db9](https://github.com/aiidateam/aiida-quantumespresso/commit/29b4db9e5c0d225331aba58981663ad4af641640)]
* Bump Python version for RTD build [[483d99b](https://github.com/aiidateam/aiida-quantumespresso/commit/483d99b77ca26ce4c607440922b432e39c16d1cf)]
* Fix breaking changes `CHANGELOG.md` [[7f4c4a1](https://github.com/aiidateam/aiida-quantumespresso/commit/7f4c4a108b09c31cfc9ee252d7e8fbe574ea477f)]

### 🔧 Maintenance

* Catch warning in `restart_mode` test for `PwBaseWorkChain` [[45e1907](https://github.com/aiidateam/aiida-quantumespresso/commit/45e19072f28d30fb4d6df1bbc489f38ce94cd1be)]
* Update `tox` configuration [[0702152](https://github.com/aiidateam/aiida-quantumespresso/commit/0702152c1dc18fd8d04cbf44f99a15761be955fe)]
* Add script to update `CHANGELOG.md` [[b21076c](https://github.com/aiidateam/aiida-quantumespresso/commit/b21076cdd1773fe3b7de18bc83e89ec7b367d837)]
* Remove Python 3.8 from the nightly workflow matrix [[0859d0a](https://github.com/aiidateam/aiida-quantumespresso/commit/0859d0a05c495c8a92208d118da6066f385600a7)]

### ⬆️ Update dependencies

* Restrict `pydantic` to at least `1.10.8` [[f430139](https://github.com/aiidateam/aiida-quantumespresso/commit/f430139e36723f73253efa66a6444018123760d2)]

### ♻️ Refactor

* `BasePwCpInputGenerator`: Remove superfluous validation [[0b6476c](https://github.com/aiidateam/aiida-quantumespresso/commit/0b6476c6c8379a0ea6575f4323979d136f7220aa)]
* Move basic parsing into `BaseParser` class [[1c223c7](https://github.com/aiidateam/aiida-quantumespresso/commit/1c223c78f0a2eda38089a08d9f21626f49d2fd6b)]

## v4.3.0

Release version `4.3.0` comes with a lot of new features, improvements and bug fixes.
4 changes: 3 additions & 1 deletion README.md
Original file line number Diff line number Diff line change
@@ -12,7 +12,8 @@ The matrix below assumes the user always install the latest patch release of the

| Plugin | AiiDA | Python | Quantum ESPRESSO |
|-|-|-|-|
| `v4.0 < v5.0` | ![Compatibility for v4.0][AiiDA v4.0] | [![PyPI pyversions](https://img.shields.io/pypi/pyversions/aiida-quantumespresso.svg)](https://pypi.org/project/aiida-quantumespresso) | ![Quantum ESPRESSO compatibility][QE v6.6-7.1] |
| `v4.3 < v5.0` | ![Compatibility for v4.0][AiiDA v4.0] | [![PyPI pyversions](https://img.shields.io/pypi/pyversions/aiida-quantumespresso.svg)](https://pypi.org/project/aiida-quantumespresso) | ![Quantum ESPRESSO compatibility][QE v6.6-7.2] |
| `v4.0 < v4.3` | ![Compatibility for v4.0][AiiDA v4.0] | [![PyPI pyversions](https://img.shields.io/pypi/pyversions/aiida-quantumespresso.svg)](https://pypi.org/project/aiida-quantumespresso) | ![Quantum ESPRESSO compatibility][QE v6.6-7.1] |
| `v3.5 < v4.0` | ![Compatibility for v3.5][AiiDA v3.5] | [![PyPI pyversions][Python v3.6-v3.9]](https://pypi.org/project/aiida-quantumespresso/3.5.2/) | ![Quantum ESPRESSO compatibility][QE v6-7] |
| `v3.4 < v3.5` | ![Compatibility for v3.4][AiiDA v3.4] | [![PyPI pyversions][Python v3.6-v3.9]](https://pypi.org/project/aiida-quantumespresso/3.4.2/) | ![Quantum ESPRESSO compatibility][QE v6] |
| `v3.3 < v3.4` | ![Compatibility for v3.3][AiiDA v3.3] | [![PyPI pyversions][Python v3.6-v3.8]](https://pypi.org/project/aiida-quantumespresso/3.3.1/) | ![Quantum ESPRESSO compatibility][QE v6] |
@@ -145,3 +146,4 @@ We acknowledge support from:
[QE v6]: https://img.shields.io/badge/Quantum%20ESPRESSO->=6.0,<=6.7-007ec6.svg?logo=data:image/png;base64,iVBORw0KGgoAAAANSUhEUgAAABgAAAAYCAIAAABvFaqvAAAABGdBTUEAALGPC/xhBQAAACBjSFJNAAB6JgAAgIQAAPoAAACA6AAAdTAAAOpgAAA6mAAAF3CculE8AAAABmJLR0QA/wD/AP+gvaeTAAAACXBIWXMAAC4jAAAuIwF4pT92AAAAB3RJTUUH5QkVEQ0n7crnLAAABcBJREFUOMtVld1PHOcVxs9533c+dmdnd2FtWNhdwEBY1xjWxk7bOHGJCEFJaOJ8VJUi2WqrtFetKvWm6lX/hKq9qFRVVi+qSk2jNKriSlEkKyYkNrFDbYONsYGADbPGBu/HLLs7Ozsz7+nFklQ9t+foJ53zPHoOnj17FhGllMC4ETZsu6wpAhm6btNpBkJRo5FQJKQBYrXWqNScwGuGNaGoipRERIgIAAAgEBEBfAk/e+PU+LGe3/39yvziigTs7OgYHzv09LdSnYmoJhiCdBuNrR17bmn788XNYrEQCamA+A1LAAAAaZp6mK+K1bmBWOIyht559enpUxlgys27OzM37hftuuCYTJhjAwd+NJ394XjPu7P5jz5fVFnAuZBSIqJAhHrdjR2MkWXB43vRzNRvf/rCiSF+6drWPz6583i3gCAZIgFIgve46M8kz070/2Qqnk0/98f3rwaByxgnIv7U0OHvjI385p3xyMJc3SoOPpdNHeR/upD/28c3yHeMkKapiqoITRG6JjSBxWJpZvER+crLRxvJrsG523nBCBH51NTkr38wEL3378bKlrSbunDPr0c/mltpj6iMCyklEEkiIAKiABBCOlPg2rotAv7yoO2E+2+tWLomRDalaO+/u/vhGuoh05SzT3V/fC/fZigBAZFsSYKMEZErRMR1E6WyBuD43j8vB4Oh8NsD+txS0t59zKf7U8MX7vpFzncabm/yz2aXW6lzzoioRZGMTSwsNXQtUyiO3N/SpWxWa1kjkiuVtx5UTvQ6e9H0wtoTRk4ALpHAUAhvpJP5sqsJJokAEQB8ziJu0zaN4QeWWXc+yw1/0pdpvDZt/PIXcyNDjx7Xbp//z/FoNWSaTAwe4M+YJD2Kajd5CJs+ICACEgWMxRx34vrC4MbmbjRyZThbcZyEorw+MXl95tKObd84dviCHacvVzuTEVbEA/rPXwq/Ea8Zaj5gAkACACACBIzF6vV4uVI1wkt9PUrd6Umlp187U3cbqh4SyESttpztX79divseW1h6cE2OmtOvVKVXI+T7jgcCUILgYXvbZqqrGDUdRQjEcsUOh41PZ2Ysa+uZU88amt7QFKuJ7FGJcZS//+ul2RUwEhpJIvgahMiIXM7v9qabqtpq1Ot1Aurs7Jx8ceqFyRdDoVBA5CL61TpTVMWt1W4+2o1lDIORJNiXnIgAuJQ+oub7HMD3/fb2RCqVsu3yZ7OfWtaWbdsKY3oQ+GGdSSIBVNFNLWOmVem11IJ91XgQFKKm5nlxp1GXQU86ZVnWxYsXh7KHq3al4jbMmpM2NLcjwYhAMLDswOntPhn3iAkAaC1CiAzA42y9s+Pk2oYP2NU/sJ3PC8ZS3d3r23lfKCfX1ju+27frBgwAFIU/2SnfCved7pHdMd31A8awZUiJqHr+Wldn0TReur2ckrSRt5RYLJFM7t1Z/t7VxVePcKu/194p8dHRUWTMdxs1LfH8Uc0IvMsPUUcfkH2dNchlsJVo54rQLs0aK6uHnIb25XywunnmtNHx5rPnrzlutcJzuRwAqIqwtoup7OjpTGEPEgv3y2EVERkRASIito71VVu8YkZKujLnsW+/NXJqsusDq/vK/HI4rPFcLteaZhTcsWpjY7nn+2xHdN3aKEDQVBXBGCIgMlQkcYRCIMt69O3vj7x1AueLh/7y4byuAAHyXC6HiETEhahVKzc3myPDR8aPYm8y/aAUPCntNVy36QdNz3OafgBsqC/zqzNHxo+Fr+cTf3jvKgQNzgUR4blz5/YdSMQ5azRcI9r+41eOnx4xJKp3N2oLG4Un5ToiJBPm2GBHf1/Eqzv/urLzwcV5Rk0hlFbU/g/UYjHGfN9zfRga6Jk43nNi8GBbPEKKAoDk+du79hfL2zPXNx7mt42QgoxJ+X/hv1+tv8S5iAhY+2pjeeV+JBJpi4ZNQyMCe88p2FXXqesqNyO6lPQNBQD+C1Fl4Lfj+TndAAAAJXRFWHRkYXRlOmNyZWF0ZQAyMDIxLTA5LTIxVDE1OjEzOjM5KzAyOjAwpCQipAAAACV0RVh0ZGF0ZTptb2RpZnkAMjAyMS0wOS0yMVQxNToxMzozOSswMjowMNV5mhgAAAAASUVORK5CYII=
[QE v6-7]: https://img.shields.io/badge/Quantum%20ESPRESSO->=6.0,<=7.0-007ec6.svg?logo=data:image/png;base64,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
[QE v6.6-7.1]: https://img.shields.io/badge/Quantum%20ESPRESSO->=6.6,<=7.1-007ec6.svg?logo=data:image/png;base64,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
[QE v6.6-7.2]: https://img.shields.io/badge/Quantum%20ESPRESSO->=6.6,<=7.2-007ec6.svg?logo=data:image/png;base64,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
1 change: 1 addition & 0 deletions docs/Makefile
Original file line number Diff line number Diff line change
@@ -28,6 +28,7 @@ all: clean html view

clean:
rm -rf $(BUILDDIR)
rm -rf $(shell find . -type d -wholename "*/reference/api/auto")

html:
$(SPHINXBUILD) -b html $(ALLSPHINXOPTS) $(BUILDDIR)/html
13 changes: 13 additions & 0 deletions docs/source/_static/aiida-custom.css
Original file line number Diff line number Diff line change
@@ -112,6 +112,19 @@ div.admonition :last-child {
div.highlight-bash div.highlight {
background-color: aliceblue;
}

div.highlight-console div.highlight {
background-color: aliceblue;
}

.aiida-green {
color: #32B805;
}

.aiida-blue {
color: #0496DE;
}

.aiida-orange {
color: #FF7D16;
}
21 changes: 20 additions & 1 deletion docs/source/_static/aiida-qe-custom.css
Original file line number Diff line number Diff line change
@@ -26,14 +26,33 @@ img.logo__image {
font-size: 40px!important;
}

img.aiida-logo {
img.aiida-sidebar-logo {
height: 40px!important;
}

img.aiida-logo {
width: 20px;
padding-bottom: 3px;
}

.fa {
color: var(--pst-color-primary);
}

.bd-search {
padding: 0 1rem;
}

.tutor-footer {
padding-top: 0rem;
border-top: none!important;
}

.footer-table {
margin-bottom: 0rem;
border-color: transparent;
}

.footer-table td:last-child {
text-align: right;
}
2 changes: 1 addition & 1 deletion docs/source/_templates/icon-links.html
Original file line number Diff line number Diff line change
@@ -30,7 +30,7 @@
aria-label="{{ theme_icon_links_label }}">
<li class="nav-item">
<a href="https://aiida.net/">
<img src="{{ pathto('_static/logo_aiida.svg', 1) }}" alt="AiiDA" class="aiida-logo">
<img src="{{ pathto('_static/logo_aiida.svg', 1) }}" alt="AiiDA" class="aiida-sidebar-logo">
</a>
</li>
{%- for icon_link in theme_icon_links -%}
Loading