caddforge-opencosmors 0.0.1__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 (61) hide show
  1. caddforge_opencosmors-0.0.1/.gitattributes +2 -0
  2. caddforge_opencosmors-0.0.1/.github/workflows/release.yml +103 -0
  3. caddforge_opencosmors-0.0.1/COPYING +674 -0
  4. caddforge_opencosmors-0.0.1/COPYING.LESSER +165 -0
  5. caddforge_opencosmors-0.0.1/LICENSE +165 -0
  6. caddforge_opencosmors-0.0.1/MANIFEST.in +12 -0
  7. caddforge_opencosmors-0.0.1/NOTICE +15 -0
  8. caddforge_opencosmors-0.0.1/PKG-INFO +109 -0
  9. caddforge_opencosmors-0.0.1/README.md +78 -0
  10. caddforge_opencosmors-0.0.1/RELEASING.md +112 -0
  11. caddforge_opencosmors-0.0.1/UPSTREAM.json +207 -0
  12. caddforge_opencosmors-0.0.1/VALIDATION.md +50 -0
  13. caddforge_opencosmors-0.0.1/examples/cosmors_calculation.ipynb +975 -0
  14. caddforge_opencosmors-0.0.1/pyproject.toml +33 -0
  15. caddforge_opencosmors-0.0.1/scripts/check_release.py +55 -0
  16. caddforge_opencosmors-0.0.1/scripts/verify_release.py +136 -0
  17. caddforge_opencosmors-0.0.1/setup.cfg +4 -0
  18. caddforge_opencosmors-0.0.1/setup.py +4 -0
  19. caddforge_opencosmors-0.0.1/src/__init__.py +1 -0
  20. caddforge_opencosmors-0.0.1/src/caddforge_opencosmors.egg-info/PKG-INFO +109 -0
  21. caddforge_opencosmors-0.0.1/src/caddforge_opencosmors.egg-info/SOURCES.txt +59 -0
  22. caddforge_opencosmors-0.0.1/src/caddforge_opencosmors.egg-info/dependency_links.txt +1 -0
  23. caddforge_opencosmors-0.0.1/src/caddforge_opencosmors.egg-info/requires.txt +13 -0
  24. caddforge_opencosmors-0.0.1/src/caddforge_opencosmors.egg-info/top_level.txt +1 -0
  25. caddforge_opencosmors-0.0.1/src/opencosmorspy/__init__.py +2 -0
  26. caddforge_opencosmors-0.0.1/src/opencosmorspy/cosmo_visualizations.py +480 -0
  27. caddforge_opencosmors-0.0.1/src/opencosmorspy/cosmors.py +1398 -0
  28. caddforge_opencosmors-0.0.1/src/opencosmorspy/helper_functions.py +91 -0
  29. caddforge_opencosmors-0.0.1/src/opencosmorspy/input_parsers.py +593 -0
  30. caddforge_opencosmors-0.0.1/src/opencosmorspy/molecules.py +382 -0
  31. caddforge_opencosmors-0.0.1/src/opencosmorspy/parameterization.py +163 -0
  32. caddforge_opencosmors-0.0.1/src/opencosmorspy/segtp_collection.py +172 -0
  33. caddforge_opencosmors-0.0.1/tests/COSMO_ORCA/C2H2Cl4_001_1112tetrachloroethane/COSMO_TZVPD/C2H2Cl4_001_1112tetrachloroethane_CnfS1_c000.orcacosmo +587 -0
  34. caddforge_opencosmors-0.0.1/tests/COSMO_ORCA/C2H2Cl4_001_1112tetrachloroethane/slurm-84643.out +105 -0
  35. caddforge_opencosmors-0.0.1/tests/COSMO_ORCA/C2H5NO_002_Acetamide/COSMO_TZVPD/C2H5NO_002_Acetamide_CnfS1_c000.orcacosmo +649 -0
  36. caddforge_opencosmors-0.0.1/tests/COSMO_ORCA/C2H5NO_002_Acetamide/slurm-84661.out +105 -0
  37. caddforge_opencosmors-0.0.1/tests/COSMO_ORCA/CH4O_001_methanol/COSMO_TZVPD/CH4O_001_methanol_c000.orcacosmo +467 -0
  38. caddforge_opencosmors-0.0.1/tests/COSMO_ORCA/CH4O_001_methanol/slurm-84631.out +105 -0
  39. caddforge_opencosmors-0.0.1/tests/COSMO_ORCA/H2O/COSMO_TZVPD/H2O_c000.orcacosmo +293 -0
  40. caddforge_opencosmors-0.0.1/tests/COSMO_ORCA/H2O/slurm-84634.out +105 -0
  41. caddforge_opencosmors-0.0.1/tests/COSMO_ORCA/OLD_C2H2Cl4_001_1112tetrachloroethane/COSMO_TZVPD/C2H2Cl4_001_1112tetrachloroethane_CnfS1_c000.orcacosmo +426 -0
  42. caddforge_opencosmors-0.0.1/tests/COSMO_ORCA/OLD_C2H5NO_002_Acetamide/COSMO_TZVPD/C2H5NO_002_Acetamide_CnfS1_c000.orcacosmo +375 -0
  43. caddforge_opencosmors-0.0.1/tests/COSMO_ORCA/OLD_CH4O_001_methanol/COSMO_TZVPD/CH4O_001_methanol_c000.orcacosmo +251 -0
  44. caddforge_opencosmors-0.0.1/tests/COSMO_ORCA/OLD_H2O_001/COSMO_TZVPD/H2O_c000.orcacosmo +171 -0
  45. caddforge_opencosmors-0.0.1/tests/COSMO_ORCA/acetaminophen.orcacosmo +2867 -0
  46. caddforge_opencosmors-0.0.1/tests/COSMO_ORCA/acetic_acid.orcacosmo +1313 -0
  47. caddforge_opencosmors-0.0.1/tests/COSMO_ORCA/acetone.orcacosmo +1539 -0
  48. caddforge_opencosmors-0.0.1/tests/COSMO_ORCA/benzene.orcacosmo +1828 -0
  49. caddforge_opencosmors-0.0.1/tests/COSMO_ORCA/cyclohexane.orcacosmo +2199 -0
  50. caddforge_opencosmors-0.0.1/tests/COSMO_ORCA/ethanol.orcacosmo +1329 -0
  51. caddforge_opencosmors-0.0.1/tests/COSMO_ORCA/ethanol.xyz +11 -0
  52. caddforge_opencosmors-0.0.1/tests/COSMO_ORCA/water.orcacosmo +583 -0
  53. caddforge_opencosmors-0.0.1/tests/conftest.py +44 -0
  54. caddforge_opencosmors-0.0.1/tests/test_cosmors.py +301 -0
  55. caddforge_opencosmors-0.0.1/tests/test_cosmors_integration.py +324 -0
  56. caddforge_opencosmors-0.0.1/tests/test_input_parsers_orca.py +119 -0
  57. caddforge_opencosmors-0.0.1/tests/test_release_guard.py +41 -0
  58. caddforge_opencosmors-0.0.1/tests/test_release_regression.py +46 -0
  59. caddforge_opencosmors-0.0.1/upstream-packaging/README.md +32 -0
  60. caddforge_opencosmors-0.0.1/upstream-packaging/pyproject.toml +3 -0
  61. caddforge_opencosmors-0.0.1/upstream-packaging/setup.py +22 -0
@@ -0,0 +1,2 @@
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+ # Preserve pinned source and scientific fixture bytes on every platform.
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+ * -text
@@ -0,0 +1,103 @@
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+ name: CI and PyPI release
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+ 'on':
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+ push:
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+ branches:
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+ - '**'
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+ tags:
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+ - v*
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+ pull_request: null
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+ workflow_dispatch: null
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+ permissions:
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+ contents: read
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+ jobs:
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+ build:
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+ name: Build and validate distributions
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+ runs-on: ubuntu-24.04
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+ steps:
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+ - uses: actions/checkout@v7.0.1
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+ with:
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+ fetch-depth: 0
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+ persist-credentials: false
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+ - uses: actions/setup-python@v7.0.0
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+ with:
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+ python-version: '3.12'
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+ - name: Install build tools
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+ run: python -m pip install build twine packaging tomli
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+ - name: Build wheel from source distribution
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+ run: python -m build
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+ - name: Validate metadata, licences, and provenance
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+ run: |-
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+ python -m twine check --strict dist/*
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+ python scripts/verify_release.py .
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+ - name: Check release version
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+ env:
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+ IS_RELEASE: ${{ github.event_name == 'push' && startsWith(github.ref, 'refs/tags/v') }}
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+ RELEASE_TAG: ${{ github.ref_name }}
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+ run: python scripts/check_release.py .
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+ - uses: actions/upload-artifact@v7.0.2
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+ with:
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+ name: distributions
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+ path: |-
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+ dist/*.whl
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+ dist/*.tar.gz
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+ if-no-files-found: error
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+ test:
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+ name: Test wheel (${{ matrix.os }}, Python ${{ matrix.python }})
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+ needs: build
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+ runs-on: ${{ matrix.os }}
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+ strategy:
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+ fail-fast: false
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+ matrix:
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+ os:
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+ - ubuntu-24.04
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+ - windows-latest
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+ - macos-latest
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+ python:
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+ - '3.10'
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+ - '3.12'
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+ steps:
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+ - uses: actions/checkout@v7.0.1
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+ with:
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+ persist-credentials: false
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+ - uses: actions/setup-python@v7.0.0
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+ with:
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+ python-version: ${{ matrix.python }}
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+ - uses: actions/download-artifact@v8.0.1
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+ with:
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+ name: distributions
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+ path: dist
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+ - name: Install built wheel and tests
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+ shell: bash
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+ run: python -m pip install dist/*.whl pytest
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+ - name: Stage upstream relative fixture paths outside checkout
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+ working-directory: ${{ runner.temp }}
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+ shell: bash
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+ run: python -c "import os, pathlib, shutil; shutil.copytree(pathlib.Path(os.environ['GITHUB_WORKSPACE'])
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+ / 'tests', pathlib.Path('tests'))"
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+ - name: Test installed package and upstream failure baseline
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+ working-directory: ${{ runner.temp }}
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+ shell: bash
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+ env:
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+ MPLBACKEND: Agg
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+ run: python -m pytest --import-mode=importlib "$GITHUB_WORKSPACE/tests" --upstream-baseline -q
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+ publish:
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+ name: Publish to PyPI
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+ if: github.event_name == 'push' && startsWith(github.ref, 'refs/tags/v')
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+ needs:
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+ - build
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+ - test
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+ runs-on: ubuntu-24.04
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+ environment:
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+ name: pypi
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+ url: https://pypi.org/project/caddforge-opencosmors/
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+ permissions:
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+ id-token: write
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+ concurrency:
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+ group: pypi-${{ github.ref }}
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+ cancel-in-progress: false
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+ steps:
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+ - uses: actions/download-artifact@v8.0.1
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+ with:
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+ name: distributions
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+ path: dist
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+ - uses: pypa/gh-action-pypi-publish@v1.14.2