digichem-core 7.0.1__tar.gz → 7.0.2__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 (123) hide show
  1. {digichem_core-7.0.1 → digichem_core-7.0.2}/PKG-INFO +1 -1
  2. {digichem_core-7.0.1 → digichem_core-7.0.2}/digichem/__init__.py +2 -2
  3. {digichem_core-7.0.1 → digichem_core-7.0.2}/digichem/config/base.py +1 -1
  4. {digichem_core-7.0.1 → digichem_core-7.0.2}/.github/workflows/python-main-pull.yml +0 -0
  5. {digichem_core-7.0.1 → digichem_core-7.0.2}/.github/workflows/python-main-push.yml +0 -0
  6. {digichem_core-7.0.1 → digichem_core-7.0.2}/.github/workflows/python-pypi-publish.yml +0 -0
  7. {digichem_core-7.0.1 → digichem_core-7.0.2}/.github/workflows/release-on-tag.yml +0 -0
  8. {digichem_core-7.0.1 → digichem_core-7.0.2}/.gitignore +0 -0
  9. {digichem_core-7.0.1 → digichem_core-7.0.2}/.gitmodules +0 -0
  10. {digichem_core-7.0.1 → digichem_core-7.0.2}/Banner.png +0 -0
  11. {digichem_core-7.0.1 → digichem_core-7.0.2}/COPYING.md +0 -0
  12. {digichem_core-7.0.1 → digichem_core-7.0.2}/LICENSE +0 -0
  13. {digichem_core-7.0.1 → digichem_core-7.0.2}/README.md +0 -0
  14. {digichem_core-7.0.1 → digichem_core-7.0.2}/digichem/basis.py +0 -0
  15. {digichem_core-7.0.1 → digichem_core-7.0.2}/digichem/config/README +0 -0
  16. {digichem_core-7.0.1 → digichem_core-7.0.2}/digichem/config/__init__.py +0 -0
  17. {digichem_core-7.0.1 → digichem_core-7.0.2}/digichem/config/locations.py +0 -0
  18. {digichem_core-7.0.1 → digichem_core-7.0.2}/digichem/config/parse.py +0 -0
  19. {digichem_core-7.0.1 → digichem_core-7.0.2}/digichem/config/util.py +0 -0
  20. {digichem_core-7.0.1 → digichem_core-7.0.2}/digichem/data/README +0 -0
  21. {digichem_core-7.0.1 → digichem_core-7.0.2}/digichem/data/batoms/COPYING +0 -0
  22. {digichem_core-7.0.1 → digichem_core-7.0.2}/digichem/data/batoms/LICENSE +0 -0
  23. {digichem_core-7.0.1 → digichem_core-7.0.2}/digichem/data/batoms/README +0 -0
  24. {digichem_core-7.0.1 → digichem_core-7.0.2}/digichem/data/batoms/__init__.py +0 -0
  25. {digichem_core-7.0.1 → digichem_core-7.0.2}/digichem/data/batoms/batoms-renderer.py +0 -0
  26. {digichem_core-7.0.1 → digichem_core-7.0.2}/digichem/data/batoms/batoms_renderer.py +0 -0
  27. {digichem_core-7.0.1 → digichem_core-7.0.2}/digichem/data/config/digichem.yaml +0 -0
  28. {digichem_core-7.0.1 → digichem_core-7.0.2}/digichem/data/functionals.csv +0 -0
  29. {digichem_core-7.0.1 → digichem_core-7.0.2}/digichem/data/solvents.csv +0 -0
  30. {digichem_core-7.0.1 → digichem_core-7.0.2}/digichem/data/tachyon/COPYING.md +0 -0
  31. {digichem_core-7.0.1 → digichem_core-7.0.2}/digichem/data/tachyon/LICENSE +0 -0
  32. {digichem_core-7.0.1 → digichem_core-7.0.2}/digichem/data/tachyon/tachyon_LINUXAMD64 +0 -0
  33. {digichem_core-7.0.1 → digichem_core-7.0.2}/digichem/data/vmd/common.tcl +0 -0
  34. {digichem_core-7.0.1 → digichem_core-7.0.2}/digichem/data/vmd/generate_combined_orbital_images.tcl +0 -0
  35. {digichem_core-7.0.1 → digichem_core-7.0.2}/digichem/data/vmd/generate_density_images.tcl +0 -0
  36. {digichem_core-7.0.1 → digichem_core-7.0.2}/digichem/data/vmd/generate_dipole_images.tcl +0 -0
  37. {digichem_core-7.0.1 → digichem_core-7.0.2}/digichem/data/vmd/generate_orbital_images.tcl +0 -0
  38. {digichem_core-7.0.1 → digichem_core-7.0.2}/digichem/data/vmd/generate_spin_images.tcl +0 -0
  39. {digichem_core-7.0.1 → digichem_core-7.0.2}/digichem/data/vmd/generate_structure_images.tcl +0 -0
  40. {digichem_core-7.0.1 → digichem_core-7.0.2}/digichem/datas.py +0 -0
  41. {digichem_core-7.0.1 → digichem_core-7.0.2}/digichem/exception/__init__.py +0 -0
  42. {digichem_core-7.0.1 → digichem_core-7.0.2}/digichem/exception/base.py +0 -0
  43. {digichem_core-7.0.1 → digichem_core-7.0.2}/digichem/exception/uncatchable.py +0 -0
  44. {digichem_core-7.0.1 → digichem_core-7.0.2}/digichem/file/__init__.py +0 -0
  45. {digichem_core-7.0.1 → digichem_core-7.0.2}/digichem/file/base.py +0 -0
  46. {digichem_core-7.0.1 → digichem_core-7.0.2}/digichem/file/cube.py +0 -0
  47. {digichem_core-7.0.1 → digichem_core-7.0.2}/digichem/file/fchk.py +0 -0
  48. {digichem_core-7.0.1 → digichem_core-7.0.2}/digichem/file/prattle.py +0 -0
  49. {digichem_core-7.0.1 → digichem_core-7.0.2}/digichem/file/types.py +0 -0
  50. {digichem_core-7.0.1 → digichem_core-7.0.2}/digichem/image/__init__.py +0 -0
  51. {digichem_core-7.0.1 → digichem_core-7.0.2}/digichem/image/base.py +0 -0
  52. {digichem_core-7.0.1 → digichem_core-7.0.2}/digichem/image/excited_states.py +0 -0
  53. {digichem_core-7.0.1 → digichem_core-7.0.2}/digichem/image/graph.py +0 -0
  54. {digichem_core-7.0.1 → digichem_core-7.0.2}/digichem/image/orbitals.py +0 -0
  55. {digichem_core-7.0.1 → digichem_core-7.0.2}/digichem/image/render.py +0 -0
  56. {digichem_core-7.0.1 → digichem_core-7.0.2}/digichem/image/spectroscopy.py +0 -0
  57. {digichem_core-7.0.1 → digichem_core-7.0.2}/digichem/image/structure.py +0 -0
  58. {digichem_core-7.0.1 → digichem_core-7.0.2}/digichem/image/vmd.py +0 -0
  59. {digichem_core-7.0.1 → digichem_core-7.0.2}/digichem/input/__init__.py +0 -0
  60. {digichem_core-7.0.1 → digichem_core-7.0.2}/digichem/input/base.py +0 -0
  61. {digichem_core-7.0.1 → digichem_core-7.0.2}/digichem/input/digichem_input.py +0 -0
  62. {digichem_core-7.0.1 → digichem_core-7.0.2}/digichem/input/gaussian.py +0 -0
  63. {digichem_core-7.0.1 → digichem_core-7.0.2}/digichem/log.py +0 -0
  64. {digichem_core-7.0.1 → digichem_core-7.0.2}/digichem/memory.py +0 -0
  65. {digichem_core-7.0.1 → digichem_core-7.0.2}/digichem/misc/__init__.py +0 -0
  66. {digichem_core-7.0.1 → digichem_core-7.0.2}/digichem/misc/argparse.py +0 -0
  67. {digichem_core-7.0.1 → digichem_core-7.0.2}/digichem/misc/base.py +0 -0
  68. {digichem_core-7.0.1 → digichem_core-7.0.2}/digichem/misc/io.py +0 -0
  69. {digichem_core-7.0.1 → digichem_core-7.0.2}/digichem/misc/layered_dict.py +0 -0
  70. {digichem_core-7.0.1 → digichem_core-7.0.2}/digichem/misc/text.py +0 -0
  71. {digichem_core-7.0.1 → digichem_core-7.0.2}/digichem/misc/time.py +0 -0
  72. {digichem_core-7.0.1 → digichem_core-7.0.2}/digichem/parse/__init__.py +0 -0
  73. {digichem_core-7.0.1 → digichem_core-7.0.2}/digichem/parse/base.py +0 -0
  74. {digichem_core-7.0.1 → digichem_core-7.0.2}/digichem/parse/cclib.py +0 -0
  75. {digichem_core-7.0.1 → digichem_core-7.0.2}/digichem/parse/dump.py +0 -0
  76. {digichem_core-7.0.1 → digichem_core-7.0.2}/digichem/parse/gaussian.py +0 -0
  77. {digichem_core-7.0.1 → digichem_core-7.0.2}/digichem/parse/orca.py +0 -0
  78. {digichem_core-7.0.1 → digichem_core-7.0.2}/digichem/parse/pyscf.py +0 -0
  79. {digichem_core-7.0.1 → digichem_core-7.0.2}/digichem/parse/turbomole.py +0 -0
  80. {digichem_core-7.0.1 → digichem_core-7.0.2}/digichem/parse/util.py +0 -0
  81. {digichem_core-7.0.1 → digichem_core-7.0.2}/digichem/result/__init__.py +0 -0
  82. {digichem_core-7.0.1 → digichem_core-7.0.2}/digichem/result/alignment/AA.py +0 -0
  83. {digichem_core-7.0.1 → digichem_core-7.0.2}/digichem/result/alignment/AAA.py +0 -0
  84. {digichem_core-7.0.1 → digichem_core-7.0.2}/digichem/result/alignment/FAP.py +0 -0
  85. {digichem_core-7.0.1 → digichem_core-7.0.2}/digichem/result/alignment/__init__.py +0 -0
  86. {digichem_core-7.0.1 → digichem_core-7.0.2}/digichem/result/alignment/base.py +0 -0
  87. {digichem_core-7.0.1 → digichem_core-7.0.2}/digichem/result/angle.py +0 -0
  88. {digichem_core-7.0.1 → digichem_core-7.0.2}/digichem/result/atom.py +0 -0
  89. {digichem_core-7.0.1 → digichem_core-7.0.2}/digichem/result/base.py +0 -0
  90. {digichem_core-7.0.1 → digichem_core-7.0.2}/digichem/result/dipole_moment.py +0 -0
  91. {digichem_core-7.0.1 → digichem_core-7.0.2}/digichem/result/emission.py +0 -0
  92. {digichem_core-7.0.1 → digichem_core-7.0.2}/digichem/result/energy.py +0 -0
  93. {digichem_core-7.0.1 → digichem_core-7.0.2}/digichem/result/excited_state.py +0 -0
  94. {digichem_core-7.0.1 → digichem_core-7.0.2}/digichem/result/ground_state.py +0 -0
  95. {digichem_core-7.0.1 → digichem_core-7.0.2}/digichem/result/metadata.py +0 -0
  96. {digichem_core-7.0.1 → digichem_core-7.0.2}/digichem/result/multi.py +0 -0
  97. {digichem_core-7.0.1 → digichem_core-7.0.2}/digichem/result/nmr.py +0 -0
  98. {digichem_core-7.0.1 → digichem_core-7.0.2}/digichem/result/orbital.py +0 -0
  99. {digichem_core-7.0.1 → digichem_core-7.0.2}/digichem/result/result.py +0 -0
  100. {digichem_core-7.0.1 → digichem_core-7.0.2}/digichem/result/soc.py +0 -0
  101. {digichem_core-7.0.1 → digichem_core-7.0.2}/digichem/result/spectroscopy.py +0 -0
  102. {digichem_core-7.0.1 → digichem_core-7.0.2}/digichem/result/tdm.py +0 -0
  103. {digichem_core-7.0.1 → digichem_core-7.0.2}/digichem/result/vibration.py +0 -0
  104. {digichem_core-7.0.1 → digichem_core-7.0.2}/digichem/test/__init__.py +0 -0
  105. {digichem_core-7.0.1 → digichem_core-7.0.2}/digichem/test/conftest.py +0 -0
  106. {digichem_core-7.0.1 → digichem_core-7.0.2}/digichem/test/mock/cubegen +0 -0
  107. {digichem_core-7.0.1 → digichem_core-7.0.2}/digichem/test/mock/formchk +0 -0
  108. {digichem_core-7.0.1 → digichem_core-7.0.2}/digichem/test/test_basis.py +0 -0
  109. {digichem_core-7.0.1 → digichem_core-7.0.2}/digichem/test/test_calculate.py +0 -0
  110. {digichem_core-7.0.1 → digichem_core-7.0.2}/digichem/test/test_config.py +0 -0
  111. {digichem_core-7.0.1 → digichem_core-7.0.2}/digichem/test/test_cube.py +0 -0
  112. {digichem_core-7.0.1 → digichem_core-7.0.2}/digichem/test/test_exception.py +0 -0
  113. {digichem_core-7.0.1 → digichem_core-7.0.2}/digichem/test/test_file.py +0 -0
  114. {digichem_core-7.0.1 → digichem_core-7.0.2}/digichem/test/test_image.py +0 -0
  115. {digichem_core-7.0.1 → digichem_core-7.0.2}/digichem/test/test_input.py +0 -0
  116. {digichem_core-7.0.1 → digichem_core-7.0.2}/digichem/test/test_memory.py +0 -0
  117. {digichem_core-7.0.1 → digichem_core-7.0.2}/digichem/test/test_parsing.py +0 -0
  118. {digichem_core-7.0.1 → digichem_core-7.0.2}/digichem/test/test_prattle.py +0 -0
  119. {digichem_core-7.0.1 → digichem_core-7.0.2}/digichem/test/test_result.py +0 -0
  120. {digichem_core-7.0.1 → digichem_core-7.0.2}/digichem/test/test_translate.py +0 -0
  121. {digichem_core-7.0.1 → digichem_core-7.0.2}/digichem/test/util.py +0 -0
  122. {digichem_core-7.0.1 → digichem_core-7.0.2}/digichem/translate.py +0 -0
  123. {digichem_core-7.0.1 → digichem_core-7.0.2}/pyproject.toml +0 -0
{digichem_core-7.0.1 → digichem_core-7.0.2}/PKG-INFO RENAMED
@@ -1,6 +1,6 @@
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  Metadata-Version: 2.4
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  Name: digichem-core
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- Version: 7.0.1
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+ Version: 7.0.2
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  Summary: Open-source library for Digichem core components
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  Project-URL: Homepage, https://github.com/Digichem-Project/digichem-core
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  Project-URL: Documentation, https://doc.digi-chem.co.uk
{digichem_core-7.0.1 → digichem_core-7.0.2}/digichem/__init__.py RENAMED
@@ -20,7 +20,7 @@ from digichem.datas import get_resource
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  # development = prerelease is not None
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  # # The full version number of this package.
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  # __version__ = "{}.{}.{}{}".format(major_version, minor_version, revision, "-pre.{}".format(prerelease) if development else "")
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- __version__ = "7.0.1"
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+ __version__ = "7.0.2"
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  _v_parts = __version__.split("-")[0].split(".")
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  major_version = int(_v_parts[0])
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  minor_version = int(_v_parts[1])
@@ -39,7 +39,7 @@ __author__ = [
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  ]
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  # Program date (when we were last updated). This is changed automatically.
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- _last_updated_string = "06/10/2025"
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+ _last_updated_string = "31/10/2025"
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  last_updated = datetime.strptime(_last_updated_string, "%d/%m/%Y")
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  # The sys attribute 'frozen' is our flag, '_MEIPASS' is the dir location.
{digichem_core-7.0.1 → digichem_core-7.0.2}/digichem/config/base.py RENAMED
@@ -59,7 +59,7 @@ class Digichem_options(Configurable):
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  render = Options(
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  help = "Options for controlling the appearance of 3D molecule images.",
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  enable_rendering = Option(help = "Set to False to disable image rendering.", type = bool, default = True),
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- engine = Option(help = "The rendering engine to use", choices = ["vmd", "batoms"], default = "vmd"),
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+ engine = Option(help = "The rendering engine to use", choices = ["vmd", "batoms"], default = "batoms"),
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  vmd = Options(help = "VMD specific options (only applies if engine == 'vmd'",
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  executable = Option(help = "Path to the VMD (Visual Molecular Dynamics) executable", default = "vmd"),
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  tachyon = Option(help = "The tachyon ray-tracing library, performs the actual rendering. Tachyon is typically packaged with VMD, but often isn't added to the path automatically", default = "tachyon"),
{digichem_core-7.0.1 → digichem_core-7.0.2}/.gitignore RENAMED
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{digichem_core-7.0.1 → digichem_core-7.0.2}/.gitmodules RENAMED
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{digichem_core-7.0.1 → digichem_core-7.0.2}/Banner.png RENAMED
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{digichem_core-7.0.1 → digichem_core-7.0.2}/COPYING.md RENAMED
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{digichem_core-7.0.1 → digichem_core-7.0.2}/LICENSE RENAMED
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{digichem_core-7.0.1 → digichem_core-7.0.2}/README.md RENAMED
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