QAssemble 1.0.0__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 (144) hide show
  1. qassemble-1.0.0/.github/workflows/deploy-mkdocs.yml +55 -0
  2. qassemble-1.0.0/.github/workflows/publish.yml +38 -0
  3. qassemble-1.0.0/.github/workflows/test.yml +97 -0
  4. qassemble-1.0.0/.gitignore +13 -0
  5. qassemble-1.0.0/CNAME +1 -0
  6. qassemble-1.0.0/LICENSE +674 -0
  7. qassemble-1.0.0/PKG-INFO +282 -0
  8. qassemble-1.0.0/README.md +262 -0
  9. qassemble-1.0.0/dist/qassemble-1.0.0-py3-none-any.whl +0 -0
  10. qassemble-1.0.0/dist/qassemble-1.0.0.tar.gz +0 -0
  11. qassemble-1.0.0/docs/CNAME +1 -0
  12. qassemble-1.0.0/docs/SerialClassDiagram.md +376 -0
  13. qassemble-1.0.0/docs/SerialModules.md +82 -0
  14. qassemble-1.0.0/docs/assets/tutorials/band_comparison.png +0 -0
  15. qassemble-1.0.0/docs/assets/tutorials/dos.png +0 -0
  16. qassemble-1.0.0/docs/assets/tutorials/green_matsubara.png +0 -0
  17. qassemble-1.0.0/docs/getting-started/installation.md +41 -0
  18. qassemble-1.0.0/docs/getting-started/quickstart.md +122 -0
  19. qassemble-1.0.0/docs/index.md +72 -0
  20. qassemble-1.0.0/docs/stylesheets/extra.css +179 -0
  21. qassemble-1.0.0/docs/theory/dlr.md +45 -0
  22. qassemble-1.0.0/docs/theory/greens-function.md +90 -0
  23. qassemble-1.0.0/docs/theory/gw-approximation.md +149 -0
  24. qassemble-1.0.0/docs/theory/hamiltonian.md +114 -0
  25. qassemble-1.0.0/docs/theory/hartree-fock.md +81 -0
  26. qassemble-1.0.0/docs/tutorials/graphene-gw.md +253 -0
  27. qassemble-1.0.0/examples/graphene/analyze.py +178 -0
  28. qassemble-1.0.0/examples/graphene/interactive/g0w0.ipynb +539 -0
  29. qassemble-1.0.0/examples/graphene/qassemble.in +49 -0
  30. qassemble-1.0.0/index.html +10 -0
  31. qassemble-1.0.0/mkdocs.yml +87 -0
  32. qassemble-1.0.0/pyproject.toml +37 -0
  33. qassemble-1.0.0/recipe/README.md +10 -0
  34. qassemble-1.0.0/recipe/meta.yaml +62 -0
  35. qassemble-1.0.0/recipe/pydlr/meta.yaml +45 -0
  36. qassemble-1.0.0/setup.cfg +4 -0
  37. qassemble-1.0.0/site/404.html +904 -0
  38. qassemble-1.0.0/site/CNAME +1 -0
  39. qassemble-1.0.0/site/SerialClassDiagram/index.html +1447 -0
  40. qassemble-1.0.0/site/SerialModules/index.html +1263 -0
  41. qassemble-1.0.0/site/assets/images/favicon.png +0 -0
  42. qassemble-1.0.0/site/assets/javascripts/bundle.79ae519e.min.js +16 -0
  43. qassemble-1.0.0/site/assets/javascripts/bundle.79ae519e.min.js.map +7 -0
  44. qassemble-1.0.0/site/assets/javascripts/lunr/min/lunr.ar.min.js +1 -0
  45. qassemble-1.0.0/site/assets/javascripts/lunr/min/lunr.da.min.js +18 -0
  46. qassemble-1.0.0/site/assets/javascripts/lunr/min/lunr.de.min.js +18 -0
  47. qassemble-1.0.0/site/assets/javascripts/lunr/min/lunr.du.min.js +18 -0
  48. qassemble-1.0.0/site/assets/javascripts/lunr/min/lunr.el.min.js +1 -0
  49. qassemble-1.0.0/site/assets/javascripts/lunr/min/lunr.es.min.js +18 -0
  50. qassemble-1.0.0/site/assets/javascripts/lunr/min/lunr.fi.min.js +18 -0
  51. qassemble-1.0.0/site/assets/javascripts/lunr/min/lunr.fr.min.js +18 -0
  52. qassemble-1.0.0/site/assets/javascripts/lunr/min/lunr.he.min.js +1 -0
  53. qassemble-1.0.0/site/assets/javascripts/lunr/min/lunr.hi.min.js +1 -0
  54. qassemble-1.0.0/site/assets/javascripts/lunr/min/lunr.hu.min.js +18 -0
  55. qassemble-1.0.0/site/assets/javascripts/lunr/min/lunr.hy.min.js +1 -0
  56. qassemble-1.0.0/site/assets/javascripts/lunr/min/lunr.it.min.js +18 -0
  57. qassemble-1.0.0/site/assets/javascripts/lunr/min/lunr.ja.min.js +1 -0
  58. qassemble-1.0.0/site/assets/javascripts/lunr/min/lunr.jp.min.js +1 -0
  59. qassemble-1.0.0/site/assets/javascripts/lunr/min/lunr.kn.min.js +1 -0
  60. qassemble-1.0.0/site/assets/javascripts/lunr/min/lunr.ko.min.js +1 -0
  61. qassemble-1.0.0/site/assets/javascripts/lunr/min/lunr.multi.min.js +1 -0
  62. qassemble-1.0.0/site/assets/javascripts/lunr/min/lunr.nl.min.js +18 -0
  63. qassemble-1.0.0/site/assets/javascripts/lunr/min/lunr.no.min.js +18 -0
  64. qassemble-1.0.0/site/assets/javascripts/lunr/min/lunr.pt.min.js +18 -0
  65. qassemble-1.0.0/site/assets/javascripts/lunr/min/lunr.ro.min.js +18 -0
  66. qassemble-1.0.0/site/assets/javascripts/lunr/min/lunr.ru.min.js +18 -0
  67. qassemble-1.0.0/site/assets/javascripts/lunr/min/lunr.sa.min.js +1 -0
  68. qassemble-1.0.0/site/assets/javascripts/lunr/min/lunr.stemmer.support.min.js +1 -0
  69. qassemble-1.0.0/site/assets/javascripts/lunr/min/lunr.sv.min.js +18 -0
  70. qassemble-1.0.0/site/assets/javascripts/lunr/min/lunr.ta.min.js +1 -0
  71. qassemble-1.0.0/site/assets/javascripts/lunr/min/lunr.te.min.js +1 -0
  72. qassemble-1.0.0/site/assets/javascripts/lunr/min/lunr.th.min.js +1 -0
  73. qassemble-1.0.0/site/assets/javascripts/lunr/min/lunr.tr.min.js +18 -0
  74. qassemble-1.0.0/site/assets/javascripts/lunr/min/lunr.vi.min.js +1 -0
  75. qassemble-1.0.0/site/assets/javascripts/lunr/min/lunr.zh.min.js +1 -0
  76. qassemble-1.0.0/site/assets/javascripts/lunr/tinyseg.js +206 -0
  77. qassemble-1.0.0/site/assets/javascripts/lunr/wordcut.js +6708 -0
  78. qassemble-1.0.0/site/assets/javascripts/workers/search.2c215733.min.js +42 -0
  79. qassemble-1.0.0/site/assets/javascripts/workers/search.2c215733.min.js.map +7 -0
  80. qassemble-1.0.0/site/assets/stylesheets/main.484c7ddc.min.css +1 -0
  81. qassemble-1.0.0/site/assets/stylesheets/main.484c7ddc.min.css.map +1 -0
  82. qassemble-1.0.0/site/assets/stylesheets/palette.ab4e12ef.min.css +1 -0
  83. qassemble-1.0.0/site/assets/stylesheets/palette.ab4e12ef.min.css.map +1 -0
  84. qassemble-1.0.0/site/getting-started/installation/index.html +1156 -0
  85. qassemble-1.0.0/site/getting-started/quickstart/index.html +1170 -0
  86. qassemble-1.0.0/site/index.html +1013 -0
  87. qassemble-1.0.0/site/search/search_index.json +1 -0
  88. qassemble-1.0.0/site/sitemap.xml +43 -0
  89. qassemble-1.0.0/site/sitemap.xml.gz +0 -0
  90. qassemble-1.0.0/site/stylesheets/extra.css +179 -0
  91. qassemble-1.0.0/site/theory/dlr/index.html +1136 -0
  92. qassemble-1.0.0/site/theory/greens-function/index.html +1254 -0
  93. qassemble-1.0.0/site/theory/gw-approximation/index.html +1389 -0
  94. qassemble-1.0.0/site/theory/hamiltonian/index.html +1272 -0
  95. qassemble-1.0.0/site/theory/hartree-fock/index.html +1199 -0
  96. qassemble-1.0.0/src/QAssemble/BLatDyn.py +725 -0
  97. qassemble-1.0.0/src/QAssemble/BLatDyn.py.bak +730 -0
  98. qassemble-1.0.0/src/QAssemble/BLatStc.py +1016 -0
  99. qassemble-1.0.0/src/QAssemble/BLocStc.py +694 -0
  100. qassemble-1.0.0/src/QAssemble/BPathStc.py +87 -0
  101. qassemble-1.0.0/src/QAssemble/CLI.py +26 -0
  102. qassemble-1.0.0/src/QAssemble/CorrelationFunction.py +320 -0
  103. qassemble-1.0.0/src/QAssemble/Crystal.py +1020 -0
  104. qassemble-1.0.0/src/QAssemble/FLatDyn.py +991 -0
  105. qassemble-1.0.0/src/QAssemble/FLatDyn.py.bak +923 -0
  106. qassemble-1.0.0/src/QAssemble/FLatStc.py +1475 -0
  107. qassemble-1.0.0/src/QAssemble/FPathDyn.py +533 -0
  108. qassemble-1.0.0/src/QAssemble/FPathStc.py +581 -0
  109. qassemble-1.0.0/src/QAssemble/Run.py +606 -0
  110. qassemble-1.0.0/src/QAssemble/__init__.py +61 -0
  111. qassemble-1.0.0/src/QAssemble/__main__.py +4 -0
  112. qassemble-1.0.0/src/QAssemble/migrate_hdf5.py +175 -0
  113. qassemble-1.0.0/src/QAssemble/utility/Bare.py +374 -0
  114. qassemble-1.0.0/src/QAssemble/utility/Common.py +481 -0
  115. qassemble-1.0.0/src/QAssemble/utility/DLR.py +246 -0
  116. qassemble-1.0.0/src/QAssemble/utility/Dyson.py +163 -0
  117. qassemble-1.0.0/src/QAssemble/utility/Dyson.py.bak +165 -0
  118. qassemble-1.0.0/src/QAssemble/utility/Embedding.py +289 -0
  119. qassemble-1.0.0/src/QAssemble/utility/Fourier.py +611 -0
  120. qassemble-1.0.0/src/QAssemble/utility/Mixing.py +124 -0
  121. qassemble-1.0.0/src/QAssemble/utility/Projection.py +235 -0
  122. qassemble-1.0.0/src/QAssemble/utility/__init__.py +1 -0
  123. qassemble-1.0.0/src/QAssemble/utility/test/TestCommon.ipynb +199 -0
  124. qassemble-1.0.0/src/QAssemble/utility/test/TestFourierFT.py +84 -0
  125. qassemble-1.0.0/src/QAssemble.egg-info/PKG-INFO +282 -0
  126. qassemble-1.0.0/src/QAssemble.egg-info/SOURCES.txt +142 -0
  127. qassemble-1.0.0/src/QAssemble.egg-info/dependency_links.txt +1 -0
  128. qassemble-1.0.0/src/QAssemble.egg-info/entry_points.txt +3 -0
  129. qassemble-1.0.0/src/QAssemble.egg-info/requires.txt +11 -0
  130. qassemble-1.0.0/src/QAssemble.egg-info/top_level.txt +1 -0
  131. qassemble-1.0.0/src/QAssemble.py +6 -0
  132. qassemble-1.0.0/tests/conftest.py +80 -0
  133. qassemble-1.0.0/tests/test_crystal.py +17 -0
  134. qassemble-1.0.0/tests/test_dlr.py +24 -0
  135. qassemble-1.0.0/tests/test_dyson.py +39 -0
  136. qassemble-1.0.0/tests/test_embedding_projection.py +123 -0
  137. qassemble-1.0.0/tests/test_example_analyze.py +44 -0
  138. qassemble-1.0.0/tests/test_fourier_transforms.py +44 -0
  139. qassemble-1.0.0/tests/test_green_mu.py +37 -0
  140. qassemble-1.0.0/tests/test_imports.py +22 -0
  141. qassemble-1.0.0/tests/test_input_file.py +157 -0
  142. qassemble-1.0.0/tests/test_integration_run.py +89 -0
  143. qassemble-1.0.0/tests/test_migrate_hdf5.py +35 -0
  144. qassemble-1.0.0/tests/test_reproduce_manuscript.py +42 -0
@@ -0,0 +1,55 @@
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+ name: Deploy MkDocs
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+
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+ on:
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+ push:
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+ branches:
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+ - main
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+ paths:
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+ - "docs/**"
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+ - "mkdocs.yml"
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+ - ".github/workflows/deploy-mkdocs.yml"
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+ workflow_dispatch:
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+
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+ permissions:
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+ contents: read
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+ pages: write
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+ id-token: write
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+
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+ concurrency:
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+ group: "pages"
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+ cancel-in-progress: true
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+
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+ jobs:
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+ deploy:
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+ runs-on: ubuntu-latest
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+ environment:
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+ name: github-pages
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+ url: ${{ steps.deployment.outputs.page_url }}
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+ steps:
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+ - name: Checkout
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+ uses: actions/checkout@v4
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+
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+ - name: Set up Python
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+ uses: actions/setup-python@v5
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+ with:
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+ python-version: "3.12"
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+
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+ - name: Install dependencies
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+ run: |
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+ python -m pip install --upgrade pip
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+ pip install mkdocs mkdocs-material
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+
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+ - name: Build site
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+ run: mkdocs build --strict
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+
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+ - name: Configure Pages
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+ uses: actions/configure-pages@v5
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+
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+ - name: Upload artifact
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+ uses: actions/upload-pages-artifact@v3
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+ with:
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+ path: site
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+
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+ - name: Deploy to GitHub Pages
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+ id: deployment
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+ uses: actions/deploy-pages@v4
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+ name: Publish to PyPI
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+
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+ on:
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+ workflow_dispatch:
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+
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+ permissions:
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+ contents: read
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+
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+ jobs:
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+ publish:
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+ runs-on: ubuntu-latest
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+ environment:
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+ name: pypi
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+ url: https://pypi.org/project/QAssemble/
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+ permissions:
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+ contents: read
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+ id-token: write
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+
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+ steps:
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+ - name: Checkout
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+ uses: actions/checkout@v4
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+
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+ - name: Set up Python
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+ uses: actions/setup-python@v5
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+ with:
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+ python-version: "3.12"
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+
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+ - name: Install build tools
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+ run: python -m pip install --upgrade build twine
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+
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+ - name: Build distributions
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+ run: python -m build
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+
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+ - name: Check distributions
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+ run: python -m twine check --strict dist/*
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+
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+ - name: Publish distributions to PyPI
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+ uses: pypa/gh-action-pypi-publish@release/v1
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+ name: Tests
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+
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+ on:
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+ push:
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+ branches: [main]
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+ pull_request:
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+ workflow_dispatch:
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+
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+ jobs:
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+ test:
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+ runs-on: ubuntu-latest
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+ strategy:
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+ fail-fast: false
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+ matrix:
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+ python-version: ["3.9", "3.12"]
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+
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+ steps:
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+ - name: Checkout
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+ uses: actions/checkout@v4
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+
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+ - name: Set up Python
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+ uses: actions/setup-python@v5
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+ with:
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+ python-version: ${{ matrix.python-version }}
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+
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+ - name: Install MPI runtime
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+ run: |
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+ sudo apt-get update
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+ sudo apt-get install -y openmpi-bin libopenmpi-dev
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+
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+ - name: Install package
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+ run: |
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+ python -m pip install --upgrade pip
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+ python -m pip install -e ".[test]"
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+
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+ - name: Run tests
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+ run: pytest -q -m "not slow"
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+
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+ reproduce-manuscript:
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+ runs-on: ubuntu-latest
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+
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+ steps:
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+ - name: Checkout
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+ uses: actions/checkout@v4
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+
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+ - name: Set up Python
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+ uses: actions/setup-python@v5
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+ with:
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+ python-version: "3.12"
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+
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+ - name: Install package
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+ run: |
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+ python -m pip install --upgrade pip
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+ python -m pip install -e ".[test]"
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+
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+ - name: Run manuscript reproduction
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+ run: pytest -q -m slow
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+
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+ notebook:
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+ runs-on: ubuntu-latest
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+
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+ steps:
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+ - name: Checkout
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+ uses: actions/checkout@v4
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+
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+ - name: Set up Python
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+ uses: actions/setup-python@v5
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+ with:
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+ python-version: "3.12"
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+
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+ - name: Install package
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+ run: |
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+ python -m pip install --upgrade pip
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+ python -m pip install -e ".[test]"
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+
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+ - name: Execute example notebooks
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+ run: python -m pytest -q --nbmake examples/graphene/interactive/*.ipynb
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+
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+ docs:
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+ runs-on: ubuntu-latest
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+
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+ steps:
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+ - name: Checkout
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+ uses: actions/checkout@v4
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+
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+ - name: Set up Python
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+ uses: actions/setup-python@v5
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+ with:
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+ python-version: "3.12"
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+
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+ - name: Install docs dependencies
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+ run: |
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+ python -m pip install --upgrade pip
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+ python -m pip install mkdocs mkdocs-material
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+
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+ - name: Build docs
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+ run: mkdocs build --strict
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+ CLAUDE.md
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+ .serena
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+ .claude
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+ .codex
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+ .vscode
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+ __pycache__/
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+ .DS_STORE
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+ reviewer_response_checklist.md
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+ *.egg-info/
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+ .agents
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+ AGENTS.md
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+ docs/analysis_plots
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+ *graphify-out
qassemble-1.0.0/CNAME ADDED
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+ www.qassemble.org