aidsorb 0.0.0__tar.gz

This diff represents the content of publicly available package versions that have been released to one of the supported registries. The information contained in this diff is provided for informational purposes only and reflects changes between package versions as they appear in their respective public registries.
Files changed (96) hide show
  1. aidsorb-0.0.0/.github/workflows/pylint.yaml +20 -0
  2. aidsorb-0.0.0/.github/workflows/pypi.yaml +95 -0
  3. aidsorb-0.0.0/.github/workflows/unittest.yaml +25 -0
  4. aidsorb-0.0.0/.gitignore +164 -0
  5. aidsorb-0.0.0/.readthedocs.yaml +37 -0
  6. aidsorb-0.0.0/LICENSE +674 -0
  7. aidsorb-0.0.0/PKG-INFO +120 -0
  8. aidsorb-0.0.0/README.md +96 -0
  9. aidsorb-0.0.0/docs/Makefile +20 -0
  10. aidsorb-0.0.0/docs/make.bat +35 -0
  11. aidsorb-0.0.0/docs/requirements.txt +17 -0
  12. aidsorb-0.0.0/docs/source/_autosummary/aidsorb.data.rst +7 -0
  13. aidsorb-0.0.0/docs/source/_autosummary/aidsorb.datamodules.rst +7 -0
  14. aidsorb-0.0.0/docs/source/_autosummary/aidsorb.litmodels.rst +7 -0
  15. aidsorb-0.0.0/docs/source/_autosummary/aidsorb.models.rst +7 -0
  16. aidsorb-0.0.0/docs/source/_autosummary/aidsorb.modules.rst +7 -0
  17. aidsorb-0.0.0/docs/source/_autosummary/aidsorb.transforms.rst +7 -0
  18. aidsorb-0.0.0/docs/source/_autosummary/aidsorb.utils.rst +7 -0
  19. aidsorb-0.0.0/docs/source/_autosummary/aidsorb.visualize.rst +7 -0
  20. aidsorb-0.0.0/docs/source/_templates/module.rst +7 -0
  21. aidsorb-0.0.0/docs/source/api/aidsorb.litmodels.PointLit.configure_optimizers.examples +0 -0
  22. aidsorb-0.0.0/docs/source/api/aidsorb.litmodels.PointLit.examples +0 -0
  23. aidsorb-0.0.0/docs/source/api/aidsorb.litmodels.PointLit.forward.examples +0 -0
  24. aidsorb-0.0.0/docs/source/api/aidsorb.litmodels.PointLit.on_test_epoch_end.examples +0 -0
  25. aidsorb-0.0.0/docs/source/api/aidsorb.litmodels.PointLit.on_train_epoch_end.examples +0 -0
  26. aidsorb-0.0.0/docs/source/api/aidsorb.litmodels.PointLit.on_validation_epoch_end.examples +0 -0
  27. aidsorb-0.0.0/docs/source/api/aidsorb.litmodels.PointLit.predict_step.examples +0 -0
  28. aidsorb-0.0.0/docs/source/api/aidsorb.litmodels.PointLit.test_step.examples +0 -0
  29. aidsorb-0.0.0/docs/source/api/aidsorb.litmodels.PointLit.training_step.examples +0 -0
  30. aidsorb-0.0.0/docs/source/api/aidsorb.litmodels.PointLit.validation_step.examples +0 -0
  31. aidsorb-0.0.0/docs/source/api/aidsorb.litmodels.examples +0 -0
  32. aidsorb-0.0.0/docs/source/api/aidsorb.models.PointNet.examples +0 -0
  33. aidsorb-0.0.0/docs/source/api/aidsorb.models.PointNet.forward.examples +0 -0
  34. aidsorb-0.0.0/docs/source/api/aidsorb.models.examples +0 -0
  35. aidsorb-0.0.0/docs/source/api.rst +25 -0
  36. aidsorb-0.0.0/docs/source/changelog.rst +4 -0
  37. aidsorb-0.0.0/docs/source/cli.rst +47 -0
  38. aidsorb-0.0.0/docs/source/conf.py +78 -0
  39. aidsorb-0.0.0/docs/source/examples/IRMOF-1.xyz +426 -0
  40. aidsorb-0.0.0/docs/source/examples/README.rst +2 -0
  41. aidsorb-0.0.0/docs/source/examples/config.yaml +61 -0
  42. aidsorb-0.0.0/docs/source/examples/labels.csv +7 -0
  43. aidsorb-0.0.0/docs/source/examples/plot_pcd.py +45 -0
  44. aidsorb-0.0.0/docs/source/examples/resume.py +106 -0
  45. aidsorb-0.0.0/docs/source/images/Cu-BTC.gif +0 -0
  46. aidsorb-0.0.0/docs/source/images/IRMOF-1.gif +0 -0
  47. aidsorb-0.0.0/docs/source/images/UiO-66.gif +0 -0
  48. aidsorb-0.0.0/docs/source/images/aidsorb_logo_dark.svg +212 -0
  49. aidsorb-0.0.0/docs/source/images/aidsorb_logo_inkscape.svg +419 -0
  50. aidsorb-0.0.0/docs/source/images/aidsorb_logo_light.svg +205 -0
  51. aidsorb-0.0.0/docs/source/images/pcd.gif +0 -0
  52. aidsorb-0.0.0/docs/source/images/pcd_plotly.html +14 -0
  53. aidsorb-0.0.0/docs/source/index.rst +147 -0
  54. aidsorb-0.0.0/docs/source/installation.rst +38 -0
  55. aidsorb-0.0.0/docs/source/sg_execution_times.rst +40 -0
  56. aidsorb-0.0.0/docs/source/tutorial.rst +281 -0
  57. aidsorb-0.0.0/pyproject.toml +50 -0
  58. aidsorb-0.0.0/setup.cfg +4 -0
  59. aidsorb-0.0.0/src/aidsorb/__init__.py +34 -0
  60. aidsorb-0.0.0/src/aidsorb/_cli.py +46 -0
  61. aidsorb-0.0.0/src/aidsorb/_internal.py +73 -0
  62. aidsorb-0.0.0/src/aidsorb/data.py +455 -0
  63. aidsorb-0.0.0/src/aidsorb/datamodules.py +262 -0
  64. aidsorb-0.0.0/src/aidsorb/litmodels.py +179 -0
  65. aidsorb-0.0.0/src/aidsorb/models.py +124 -0
  66. aidsorb-0.0.0/src/aidsorb/modules.py +403 -0
  67. aidsorb-0.0.0/src/aidsorb/pkg_data/README.md +1 -0
  68. aidsorb-0.0.0/src/aidsorb/pkg_data/periodic_table.csv +119 -0
  69. aidsorb-0.0.0/src/aidsorb/transforms.py +262 -0
  70. aidsorb-0.0.0/src/aidsorb/utils.py +203 -0
  71. aidsorb-0.0.0/src/aidsorb/visualize.py +174 -0
  72. aidsorb-0.0.0/src/aidsorb.egg-info/PKG-INFO +120 -0
  73. aidsorb-0.0.0/src/aidsorb.egg-info/SOURCES.txt +94 -0
  74. aidsorb-0.0.0/src/aidsorb.egg-info/dependency_links.txt +1 -0
  75. aidsorb-0.0.0/src/aidsorb.egg-info/entry_points.txt +3 -0
  76. aidsorb-0.0.0/src/aidsorb.egg-info/requires.txt +9 -0
  77. aidsorb-0.0.0/src/aidsorb.egg-info/top_level.txt +1 -0
  78. aidsorb-0.0.0/tests/__init__.py +25 -0
  79. aidsorb-0.0.0/tests/dummy/H2O.xyz +5 -0
  80. aidsorb-0.0.0/tests/dummy/config_example.yaml +47 -0
  81. aidsorb-0.0.0/tests/dummy/toy_dataset.csv +7 -0
  82. aidsorb-0.0.0/tests/structures/COF-5.cif +73 -0
  83. aidsorb-0.0.0/tests/structures/Cu-BTC.cif +236 -0
  84. aidsorb-0.0.0/tests/structures/IRMOF-1.xyz +426 -0
  85. aidsorb-0.0.0/tests/structures/ZIF-1.cif +78 -0
  86. aidsorb-0.0.0/tests/structures/ZnMOF-74.cif +56 -0
  87. aidsorb-0.0.0/tests/structures/ala_phe_ala.pdb +228 -0
  88. aidsorb-0.0.0/tests/test__cli.py +61 -0
  89. aidsorb-0.0.0/tests/test_data.py +185 -0
  90. aidsorb-0.0.0/tests/test_datamodules.py +140 -0
  91. aidsorb-0.0.0/tests/test_litmodels.py +30 -0
  92. aidsorb-0.0.0/tests/test_models.py +30 -0
  93. aidsorb-0.0.0/tests/test_modules.py +30 -0
  94. aidsorb-0.0.0/tests/test_transforms.py +30 -0
  95. aidsorb-0.0.0/tests/test_utils.py +111 -0
  96. aidsorb-0.0.0/tests/test_visualize.py +36 -0
@@ -0,0 +1,20 @@
1
+ name: PyLint
2
+
3
+ on: push
4
+
5
+ jobs:
6
+ lint:
7
+ runs-on: ubuntu-latest
8
+ steps:
9
+ - uses: actions/checkout@v4
10
+ - name: Install Python
11
+ uses: actions/setup-python@v5
12
+ with:
13
+ python-version: "3.11"
14
+ - name: Install dependencies
15
+ run: |
16
+ python -m pip install --upgrade pip
17
+ pip install pylint
18
+ pip install .
19
+ - name: Run pylint
20
+ run: pylint src/aidsorb/
@@ -0,0 +1,95 @@
1
+ name: Publish Python 🐍 distribution 📦 to PyPI
2
+
3
+ on: push
4
+
5
+ jobs:
6
+ build:
7
+ name: Build distribution 📦
8
+ if: startsWith(github.ref, 'refs/tags/') # only build on tag pushes
9
+ runs-on: ubuntu-latest
10
+
11
+ steps:
12
+ - uses: actions/checkout@v4
13
+ - name: Set up Python
14
+ uses: actions/setup-python@v4
15
+ with:
16
+ python-version: "3.x"
17
+ - name: Install pypa/build
18
+ run: >-
19
+ python3 -m
20
+ pip install
21
+ build
22
+ --user
23
+ - name: Build a binary wheel and a source tarball
24
+ run: python3 -m build
25
+ - name: Store the distribution packages
26
+ uses: actions/upload-artifact@v4
27
+ with:
28
+ name: python-package-distributions
29
+ path: dist/
30
+
31
+ publish-to-pypi:
32
+ name: Publish Python 🐍 distribution 📦 to PyPI
33
+ if: startsWith(github.ref, 'refs/tags/') # only publish to PyPI on tag pushes
34
+ needs:
35
+ - build
36
+ runs-on: ubuntu-latest
37
+ environment:
38
+ name: pypi
39
+ url: https://pypi.org/p/aidsorb # Replace <package-name> with your PyPI project name
40
+ permissions:
41
+ id-token: write # IMPORTANT: mandatory for trusted publishing
42
+
43
+ steps:
44
+ - name: Download all the dists
45
+ uses: actions/download-artifact@v4
46
+ with:
47
+ name: python-package-distributions
48
+ path: dist/
49
+ - name: Publish distribution 📦 to PyPI
50
+ uses: pypa/gh-action-pypi-publish@release/v1
51
+ with:
52
+ skip-existing: true
53
+
54
+ github-release:
55
+ name: >-
56
+ Sign the Python 🐍 distribution 📦 with Sigstore
57
+ and upload them to GitHub Release
58
+ needs:
59
+ - publish-to-pypi
60
+ runs-on: ubuntu-latest
61
+
62
+ permissions:
63
+ contents: write # IMPORTANT: mandatory for making GitHub Releases
64
+ id-token: write # IMPORTANT: mandatory for sigstore
65
+
66
+ steps:
67
+ - name: Download all the dists
68
+ uses: actions/download-artifact@v4
69
+ with:
70
+ name: python-package-distributions
71
+ path: dist/
72
+ - name: Sign the dists with Sigstore
73
+ uses: sigstore/gh-action-sigstore-python@v2.1.1
74
+ with:
75
+ inputs: >-
76
+ ./dist/*.tar.gz
77
+ ./dist/*.whl
78
+ - name: Create GitHub Release
79
+ env:
80
+ GITHUB_TOKEN: ${{ github.token }}
81
+ run: >-
82
+ gh release create
83
+ '${{ github.ref_name }}'
84
+ --repo '${{ github.repository }}'
85
+ --notes ""
86
+ - name: Upload artifact signatures to GitHub Release
87
+ env:
88
+ GITHUB_TOKEN: ${{ github.token }}
89
+ # Upload to GitHub Release using the `gh` CLI.
90
+ # `dist/` contains the built packages, and the
91
+ # sigstore-produced signatures and certificates.
92
+ run: >-
93
+ gh release upload
94
+ '${{ github.ref_name }}' dist/**
95
+ --repo '${{ github.repository }}'
@@ -0,0 +1,25 @@
1
+ name: Unittest
2
+
3
+ on: push
4
+
5
+ jobs:
6
+ test:
7
+
8
+ runs-on: ubuntu-latest
9
+ strategy:
10
+ matrix:
11
+ python-version: ["3.11", "3.12"]
12
+
13
+ steps:
14
+ - uses: actions/checkout@v4
15
+ - name: Install Python ${{ matrix.python-version }}
16
+ uses: actions/setup-python@v5
17
+ with:
18
+ python-version: ${{ matrix.python-version }}
19
+ - name: Install dependencies
20
+ run: |
21
+ python -m pip install --upgrade pip
22
+ pip install pylint
23
+ pip install .
24
+ - name: Run unit tests
25
+ run: python -m unittest
@@ -0,0 +1,164 @@
1
+ # Added by me
2
+ docs/source/auto_examples
3
+ *.swp
4
+
5
+ # Byte-compiled / optimized / DLL files
6
+ __pycache__/
7
+ *.py[cod]
8
+ *$py.class
9
+
10
+ # C extensions
11
+ *.so
12
+
13
+ # Distribution / packaging
14
+ .Python
15
+ build/
16
+ develop-eggs/
17
+ dist/
18
+ downloads/
19
+ eggs/
20
+ .eggs/
21
+ lib/
22
+ lib64/
23
+ parts/
24
+ sdist/
25
+ var/
26
+ wheels/
27
+ share/python-wheels/
28
+ *.egg-info/
29
+ .installed.cfg
30
+ *.egg
31
+ MANIFEST
32
+
33
+ # PyInstaller
34
+ # Usually these files are written by a python script from a template
35
+ # before PyInstaller builds the exe, so as to inject date/other infos into it.
36
+ *.manifest
37
+ *.spec
38
+
39
+ # Installer logs
40
+ pip-log.txt
41
+ pip-delete-this-directory.txt
42
+
43
+ # Unit test / coverage reports
44
+ htmlcov/
45
+ .tox/
46
+ .nox/
47
+ .coverage
48
+ .coverage.*
49
+ .cache
50
+ nosetests.xml
51
+ coverage.xml
52
+ *.cover
53
+ *.py,cover
54
+ .hypothesis/
55
+ .pytest_cache/
56
+ cover/
57
+
58
+ # Translations
59
+ *.mo
60
+ *.pot
61
+
62
+ # Django stuff:
63
+ *.log
64
+ local_settings.py
65
+ db.sqlite3
66
+ db.sqlite3-journal
67
+
68
+ # Flask stuff:
69
+ instance/
70
+ .webassets-cache
71
+
72
+ # Scrapy stuff:
73
+ .scrapy
74
+
75
+ # Sphinx documentation
76
+ docs/_build/
77
+
78
+ # PyBuilder
79
+ .pybuilder/
80
+ target/
81
+
82
+ # Jupyter Notebook
83
+ .ipynb_checkpoints
84
+
85
+ # IPython
86
+ profile_default/
87
+ ipython_config.py
88
+
89
+ # pyenv
90
+ # For a library or package, you might want to ignore these files since the code is
91
+ # intended to run in multiple environments; otherwise, check them in:
92
+ # .python-version
93
+
94
+ # pipenv
95
+ # According to pypa/pipenv#598, it is recommended to include Pipfile.lock in version control.
96
+ # However, in case of collaboration, if having platform-specific dependencies or dependencies
97
+ # having no cross-platform support, pipenv may install dependencies that don't work, or not
98
+ # install all needed dependencies.
99
+ #Pipfile.lock
100
+
101
+ # poetry
102
+ # Similar to Pipfile.lock, it is generally recommended to include poetry.lock in version control.
103
+ # This is especially recommended for binary packages to ensure reproducibility, and is more
104
+ # commonly ignored for libraries.
105
+ # https://python-poetry.org/docs/basic-usage/#commit-your-poetrylock-file-to-version-control
106
+ #poetry.lock
107
+
108
+ # pdm
109
+ # Similar to Pipfile.lock, it is generally recommended to include pdm.lock in version control.
110
+ #pdm.lock
111
+ # pdm stores project-wide configurations in .pdm.toml, but it is recommended to not include it
112
+ # in version control.
113
+ # https://pdm.fming.dev/#use-with-ide
114
+ .pdm.toml
115
+
116
+ # PEP 582; used by e.g. github.com/David-OConnor/pyflow and github.com/pdm-project/pdm
117
+ __pypackages__/
118
+
119
+ # Celery stuff
120
+ celerybeat-schedule
121
+ celerybeat.pid
122
+
123
+ # SageMath parsed files
124
+ *.sage.py
125
+
126
+ # Environments
127
+ .env
128
+ .venv
129
+ env/
130
+ venv/
131
+ ENV/
132
+ env.bak/
133
+ venv.bak/
134
+
135
+ # Spyder project settings
136
+ .spyderproject
137
+ .spyproject
138
+
139
+ # Rope project settings
140
+ .ropeproject
141
+
142
+ # mkdocs documentation
143
+ /site
144
+
145
+ # mypy
146
+ .mypy_cache/
147
+ .dmypy.json
148
+ dmypy.json
149
+
150
+ # Pyre type checker
151
+ .pyre/
152
+
153
+ # pytype static type analyzer
154
+ .pytype/
155
+
156
+ # Cython debug symbols
157
+ cython_debug/
158
+
159
+ # PyCharm
160
+ # JetBrains specific template is maintained in a separate JetBrains.gitignore that can
161
+ # be found at https://github.com/github/gitignore/blob/main/Global/JetBrains.gitignore
162
+ # and can be added to the global gitignore or merged into this file. For a more nuclear
163
+ # option (not recommended) you can uncomment the following to ignore the entire idea folder.
164
+ #.idea/
@@ -0,0 +1,37 @@
1
+ # Read the Docs configuration file for Sphinx projects
2
+ # See https://docs.readthedocs.io/en/stable/config-file/v2.html for details
3
+
4
+ # Required
5
+ version: 2
6
+
7
+ # Set the OS, Python version and other tools you might need
8
+ build:
9
+ os: ubuntu-22.04
10
+ tools:
11
+ python: "3.12"
12
+ # You can also specify other tool versions:
13
+ # nodejs: "20"
14
+ # rust: "1.70"
15
+ # golang: "1.20"
16
+
17
+ # Build documentation in the "docs/" directory with Sphinx
18
+ sphinx:
19
+ configuration: docs/source/conf.py
20
+ # You can configure Sphinx to use a different builder, for instance use the dirhtml builder for simpler URLs
21
+ # builder: "dirhtml"
22
+ # Fail on all warnings to avoid broken references
23
+ # fail_on_warning: true
24
+
25
+ # Optionally build your docs in additional formats such as PDF and ePub
26
+ # formats:
27
+ # - pdf
28
+ # - epub
29
+
30
+ # Optional but recommended, declare the Python requirements required
31
+ # to build your documentation
32
+ # See https://docs.readthedocs.io/en/stable/guides/reproducible-builds.html
33
+ python:
34
+ install:
35
+ - requirements: docs/requirements.txt
36
+ - method: pip
37
+ path: .