stjames 0.0.32__tar.gz → 0.0.33__tar.gz

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Files changed (37) hide show
  1. {stjames-0.0.32/stjames.egg-info → stjames-0.0.33}/PKG-INFO +1 -1
  2. {stjames-0.0.32 → stjames-0.0.33}/pyproject.toml +1 -1
  3. {stjames-0.0.32 → stjames-0.0.33}/stjames/workflows/pka.py +2 -2
  4. {stjames-0.0.32 → stjames-0.0.33/stjames.egg-info}/PKG-INFO +1 -1
  5. {stjames-0.0.32 → stjames-0.0.33}/LICENSE +0 -0
  6. {stjames-0.0.32 → stjames-0.0.33}/README.md +0 -0
  7. {stjames-0.0.32 → stjames-0.0.33}/setup.cfg +0 -0
  8. {stjames-0.0.32 → stjames-0.0.33}/stjames/__init__.py +0 -0
  9. {stjames-0.0.32 → stjames-0.0.33}/stjames/_deprecated_solvent_settings.py +0 -0
  10. {stjames-0.0.32 → stjames-0.0.33}/stjames/base.py +0 -0
  11. {stjames-0.0.32 → stjames-0.0.33}/stjames/basis_set.py +0 -0
  12. {stjames-0.0.32 → stjames-0.0.33}/stjames/calculation.py +0 -0
  13. {stjames-0.0.32 → stjames-0.0.33}/stjames/correction.py +0 -0
  14. {stjames-0.0.32 → stjames-0.0.33}/stjames/diis_settings.py +0 -0
  15. {stjames-0.0.32 → stjames-0.0.33}/stjames/grid_settings.py +0 -0
  16. {stjames-0.0.32 → stjames-0.0.33}/stjames/int_settings.py +0 -0
  17. {stjames-0.0.32 → stjames-0.0.33}/stjames/method.py +0 -0
  18. {stjames-0.0.32 → stjames-0.0.33}/stjames/mode.py +0 -0
  19. {stjames-0.0.32 → stjames-0.0.33}/stjames/molecule.py +0 -0
  20. {stjames-0.0.32 → stjames-0.0.33}/stjames/opt_settings.py +0 -0
  21. {stjames-0.0.32 → stjames-0.0.33}/stjames/scf_settings.py +0 -0
  22. {stjames-0.0.32 → stjames-0.0.33}/stjames/settings.py +0 -0
  23. {stjames-0.0.32 → stjames-0.0.33}/stjames/solvent.py +0 -0
  24. {stjames-0.0.32 → stjames-0.0.33}/stjames/status.py +0 -0
  25. {stjames-0.0.32 → stjames-0.0.33}/stjames/task.py +0 -0
  26. {stjames-0.0.32 → stjames-0.0.33}/stjames/thermochem_settings.py +0 -0
  27. {stjames-0.0.32 → stjames-0.0.33}/stjames/workflows/__init__.py +0 -0
  28. {stjames-0.0.32 → stjames-0.0.33}/stjames/workflows/conformer.py +0 -0
  29. {stjames-0.0.32 → stjames-0.0.33}/stjames/workflows/fukui.py +0 -0
  30. {stjames-0.0.32 → stjames-0.0.33}/stjames/workflows/redox_potential.py +0 -0
  31. {stjames-0.0.32 → stjames-0.0.33}/stjames/workflows/scan.py +0 -0
  32. {stjames-0.0.32 → stjames-0.0.33}/stjames/workflows/tautomer.py +0 -0
  33. {stjames-0.0.32 → stjames-0.0.33}/stjames/workflows/workflow.py +0 -0
  34. {stjames-0.0.32 → stjames-0.0.33}/stjames.egg-info/SOURCES.txt +0 -0
  35. {stjames-0.0.32 → stjames-0.0.33}/stjames.egg-info/dependency_links.txt +0 -0
  36. {stjames-0.0.32 → stjames-0.0.33}/stjames.egg-info/requires.txt +0 -0
  37. {stjames-0.0.32 → stjames-0.0.33}/stjames.egg-info/top_level.txt +0 -0
{stjames-0.0.32/stjames.egg-info → stjames-0.0.33}/PKG-INFO RENAMED
@@ -1,6 +1,6 @@
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  Metadata-Version: 2.1
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  Name: stjames
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- Version: 0.0.32
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+ Version: 0.0.33
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  Summary: standardized JSON atom/molecule encoding scheme
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  Author-email: Corin Wagen <corin@rowansci.com>
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  Project-URL: Homepage, https://github.com/rowansci/stjames
{stjames-0.0.32 → stjames-0.0.33}/pyproject.toml RENAMED
@@ -1,6 +1,6 @@
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  [project]
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  name = "stjames"
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- version = "0.0.32"
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+ version = "0.0.33"
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  description = "standardized JSON atom/molecule encoding scheme"
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  readme = "README.md"
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  requires-python = ">=3.8"
{stjames-0.0.32 → stjames-0.0.33}/stjames/workflows/pka.py RENAMED
@@ -8,8 +8,8 @@ from .workflow import DBCalculation, Workflow
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  class pKaMicrostate(Base):
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  atom_index: int
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  structures: list[DBCalculation] = []
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- delta_G: float
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- pKa: float
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+ deltaG: float
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+ pka: float
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  class pKaWorkflow(Workflow):
{stjames-0.0.32 → stjames-0.0.33/stjames.egg-info}/PKG-INFO RENAMED
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  Metadata-Version: 2.1
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  Name: stjames
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- Version: 0.0.32
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+ Version: 0.0.33
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  Summary: standardized JSON atom/molecule encoding scheme
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  Author-email: Corin Wagen <corin@rowansci.com>
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  Project-URL: Homepage, https://github.com/rowansci/stjames
{stjames-0.0.32 → stjames-0.0.33}/LICENSE RENAMED
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{stjames-0.0.32 → stjames-0.0.33}/README.md RENAMED
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{stjames-0.0.32 → stjames-0.0.33}/setup.cfg RENAMED
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{stjames-0.0.32 → stjames-0.0.33}/stjames/__init__.py RENAMED
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{stjames-0.0.32 → stjames-0.0.33}/stjames/base.py RENAMED
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{stjames-0.0.32 → stjames-0.0.33}/stjames/basis_set.py RENAMED
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{stjames-0.0.32 → stjames-0.0.33}/stjames/correction.py RENAMED
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{stjames-0.0.32 → stjames-0.0.33}/stjames/method.py RENAMED
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{stjames-0.0.32 → stjames-0.0.33}/stjames/mode.py RENAMED
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{stjames-0.0.32 → stjames-0.0.33}/stjames/molecule.py RENAMED
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{stjames-0.0.32 → stjames-0.0.33}/stjames/settings.py RENAMED
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{stjames-0.0.32 → stjames-0.0.33}/stjames/solvent.py RENAMED
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{stjames-0.0.32 → stjames-0.0.33}/stjames/status.py RENAMED
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{stjames-0.0.32 → stjames-0.0.33}/stjames/task.py RENAMED
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