molify 0.2.4__tar.gz → 0.2.5__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 (56) hide show
  1. {molify-0.2.4 → molify-0.2.5}/PKG-INFO +1 -1
  2. {molify-0.2.4 → molify-0.2.5}/src/molify/_version.py +2 -2
  3. {molify-0.2.4 → molify-0.2.5}/src/molify/compress.py +1 -1
  4. {molify-0.2.4 → molify-0.2.5}/.github/workflows/build-wheels.yaml +0 -0
  5. {molify-0.2.4 → molify-0.2.5}/.github/workflows/pages.yaml +0 -0
  6. {molify-0.2.4 → molify-0.2.5}/.github/workflows/pytest.yaml +0 -0
  7. {molify-0.2.4 → molify-0.2.5}/.gitignore +0 -0
  8. {molify-0.2.4 → molify-0.2.5}/.pre-commit-config.yaml +0 -0
  9. {molify-0.2.4 → molify-0.2.5}/.python-version +0 -0
  10. {molify-0.2.4 → molify-0.2.5}/CITATION.cff +0 -0
  11. {molify-0.2.4 → molify-0.2.5}/CONTRIBUTING.md +0 -0
  12. {molify-0.2.4 → molify-0.2.5}/LICENSE +0 -0
  13. {molify-0.2.4 → molify-0.2.5}/README.md +0 -0
  14. {molify-0.2.4 → molify-0.2.5}/docs/Makefile +0 -0
  15. {molify-0.2.4 → molify-0.2.5}/docs/make.bat +0 -0
  16. {molify-0.2.4 → molify-0.2.5}/docs/source/ase_tools.ipynb +0 -0
  17. {molify-0.2.4 → molify-0.2.5}/docs/source/atom_selection.ipynb +0 -0
  18. {molify-0.2.4 → molify-0.2.5}/docs/source/conf.py +0 -0
  19. {molify-0.2.4 → molify-0.2.5}/docs/source/index.rst +0 -0
  20. {molify-0.2.4 → molify-0.2.5}/docs/source/modules.rst +0 -0
  21. {molify-0.2.4 → molify-0.2.5}/docs/source/networkx_tools.ipynb +0 -0
  22. {molify-0.2.4 → molify-0.2.5}/docs/source/packmol_tools.ipynb +0 -0
  23. {molify-0.2.4 → molify-0.2.5}/docs/source/rdkit_tools.ipynb +0 -0
  24. {molify-0.2.4 → molify-0.2.5}/paper/.gitignore +0 -0
  25. {molify-0.2.4 → molify-0.2.5}/paper/bibliography.bib +0 -0
  26. {molify-0.2.4 → molify-0.2.5}/paper/build.sh +0 -0
  27. {molify-0.2.4 → molify-0.2.5}/paper/paper.md +0 -0
  28. {molify-0.2.4 → molify-0.2.5}/paper/zndraw_rdkit.svg +0 -0
  29. {molify-0.2.4 → molify-0.2.5}/pyproject.toml +0 -0
  30. {molify-0.2.4 → molify-0.2.5}/src/molify/__init__.py +0 -0
  31. {molify-0.2.4 → molify-0.2.5}/src/molify/ase2x.py +0 -0
  32. {molify-0.2.4 → molify-0.2.5}/src/molify/bond_order.py +0 -0
  33. {molify-0.2.4 → molify-0.2.5}/src/molify/com.py +0 -0
  34. {molify-0.2.4 → molify-0.2.5}/src/molify/constants.py +0 -0
  35. {molify-0.2.4 → molify-0.2.5}/src/molify/networkx2x.py +0 -0
  36. {molify-0.2.4 → molify-0.2.5}/src/molify/pack.py +0 -0
  37. {molify-0.2.4 → molify-0.2.5}/src/molify/rdkit2x.py +0 -0
  38. {molify-0.2.4 → molify-0.2.5}/src/molify/smiles2x.py +0 -0
  39. {molify-0.2.4 → molify-0.2.5}/src/molify/substructure.py +0 -0
  40. {molify-0.2.4 → molify-0.2.5}/src/molify/utils.py +0 -0
  41. {molify-0.2.4 → molify-0.2.5}/tests/conftest.py +0 -0
  42. {molify-0.2.4 → molify-0.2.5}/tests/data/ec_emc.xyz +0 -0
  43. {molify-0.2.4 → molify-0.2.5}/tests/integration/test_ase2x.py +0 -0
  44. {molify-0.2.4 → molify-0.2.5}/tests/integration/test_networkx2x.py +0 -0
  45. {molify-0.2.4 → molify-0.2.5}/tests/integration/test_rdkit2x.py +0 -0
  46. {molify-0.2.4 → molify-0.2.5}/tests/test_com.py +0 -0
  47. {molify-0.2.4 → molify-0.2.5}/tests/test_compress.py +0 -0
  48. {molify-0.2.4 → molify-0.2.5}/tests/test_connectivity.py +0 -0
  49. {molify-0.2.4 → molify-0.2.5}/tests/test_edgecases.py +0 -0
  50. {molify-0.2.4 → molify-0.2.5}/tests/test_examples.py +0 -0
  51. {molify-0.2.4 → molify-0.2.5}/tests/test_rdkit2ase.py +0 -0
  52. {molify-0.2.4 → molify-0.2.5}/tests/test_smiles2conformers.py +0 -0
  53. {molify-0.2.4 → molify-0.2.5}/tests/test_solvate.py +0 -0
  54. {molify-0.2.4 → molify-0.2.5}/tests/test_substructure.py +0 -0
  55. {molify-0.2.4 → molify-0.2.5}/tests/test_utils.py +0 -0
  56. {molify-0.2.4 → molify-0.2.5}/uv.lock +0 -0
{molify-0.2.4 → molify-0.2.5}/PKG-INFO RENAMED
@@ -1,6 +1,6 @@
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  Metadata-Version: 2.4
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  Name: molify
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- Version: 0.2.4
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+ Version: 0.2.5
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  Summary: Molecular Structure Interface with RDKit, ASE, Packmol and NetworkX
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  Project-URL: Repository, https://github.com/zincware/molify
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  Project-URL: Releases, https://github.com/zincware/molify/releases
{molify-0.2.4 → molify-0.2.5}/src/molify/_version.py RENAMED
@@ -18,7 +18,7 @@ version_tuple: tuple[int | str, ...]
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  commit_id: str | None
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  __commit_id__: str | None
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- __version__ = version = '0.2.4'
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- __version_tuple__ = version_tuple = (0, 2, 4)
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+ __version__ = version = '0.2.5'
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+ __version_tuple__ = version_tuple = (0, 2, 5)
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  __commit_id__ = commit_id = None
{molify-0.2.4 → molify-0.2.5}/src/molify/compress.py RENAMED
@@ -18,7 +18,7 @@ def compress(
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  atoms : ase.Atoms
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  The Atoms object to compress.
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  density : float
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- The target density in g/cm^3.
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+ The target density in kg/m^3.
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  freeze_molecules : bool
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  If True, freeze the internal degrees of freedom of the molecules
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  during compression, to prevent bond compression.
{molify-0.2.4 → molify-0.2.5}/.gitignore RENAMED
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{molify-0.2.4 → molify-0.2.5}/.pre-commit-config.yaml RENAMED
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{molify-0.2.4 → molify-0.2.5}/.python-version RENAMED
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{molify-0.2.4 → molify-0.2.5}/CITATION.cff RENAMED
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{molify-0.2.4 → molify-0.2.5}/CONTRIBUTING.md RENAMED
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{molify-0.2.4 → molify-0.2.5}/LICENSE RENAMED
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{molify-0.2.4 → molify-0.2.5}/README.md RENAMED
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{molify-0.2.4 → molify-0.2.5}/docs/Makefile RENAMED
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{molify-0.2.4 → molify-0.2.5}/docs/make.bat RENAMED
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{molify-0.2.4 → molify-0.2.5}/docs/source/conf.py RENAMED
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{molify-0.2.4 → molify-0.2.5}/docs/source/index.rst RENAMED
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{molify-0.2.4 → molify-0.2.5}/docs/source/modules.rst RENAMED
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{molify-0.2.4 → molify-0.2.5}/paper/.gitignore RENAMED
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{molify-0.2.4 → molify-0.2.5}/paper/bibliography.bib RENAMED
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{molify-0.2.4 → molify-0.2.5}/paper/build.sh RENAMED
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{molify-0.2.4 → molify-0.2.5}/paper/paper.md RENAMED
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{molify-0.2.4 → molify-0.2.5}/paper/zndraw_rdkit.svg RENAMED
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{molify-0.2.4 → molify-0.2.5}/pyproject.toml RENAMED
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{molify-0.2.4 → molify-0.2.5}/src/molify/__init__.py RENAMED
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{molify-0.2.4 → molify-0.2.5}/src/molify/ase2x.py RENAMED
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{molify-0.2.4 → molify-0.2.5}/src/molify/bond_order.py RENAMED
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{molify-0.2.4 → molify-0.2.5}/src/molify/com.py RENAMED
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{molify-0.2.4 → molify-0.2.5}/src/molify/constants.py RENAMED
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{molify-0.2.4 → molify-0.2.5}/src/molify/networkx2x.py RENAMED
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{molify-0.2.4 → molify-0.2.5}/src/molify/pack.py RENAMED
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{molify-0.2.4 → molify-0.2.5}/src/molify/rdkit2x.py RENAMED
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{molify-0.2.4 → molify-0.2.5}/src/molify/smiles2x.py RENAMED
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{molify-0.2.4 → molify-0.2.5}/src/molify/utils.py RENAMED
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{molify-0.2.4 → molify-0.2.5}/tests/conftest.py RENAMED
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{molify-0.2.4 → molify-0.2.5}/tests/data/ec_emc.xyz RENAMED
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{molify-0.2.4 → molify-0.2.5}/tests/test_com.py RENAMED
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{molify-0.2.4 → molify-0.2.5}/tests/test_compress.py RENAMED
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{molify-0.2.4 → molify-0.2.5}/tests/test_edgecases.py RENAMED
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{molify-0.2.4 → molify-0.2.5}/tests/test_examples.py RENAMED
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{molify-0.2.4 → molify-0.2.5}/tests/test_rdkit2ase.py RENAMED
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{molify-0.2.4 → molify-0.2.5}/tests/test_solvate.py RENAMED
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{molify-0.2.4 → molify-0.2.5}/tests/test_utils.py RENAMED
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{molify-0.2.4 → molify-0.2.5}/uv.lock RENAMED
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