stjames 0.0.8__tar.gz → 0.0.9__tar.gz

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Files changed (26) hide show
  1. {stjames-0.0.8/stjames.egg-info → stjames-0.0.9}/PKG-INFO +1 -1
  2. {stjames-0.0.8 → stjames-0.0.9}/pyproject.toml +1 -1
  3. {stjames-0.0.8 → stjames-0.0.9}/stjames/calculation.py +2 -0
  4. {stjames-0.0.8 → stjames-0.0.9/stjames.egg-info}/PKG-INFO +1 -1
  5. {stjames-0.0.8 → stjames-0.0.9}/LICENSE +0 -0
  6. {stjames-0.0.8 → stjames-0.0.9}/README.md +0 -0
  7. {stjames-0.0.8 → stjames-0.0.9}/setup.cfg +0 -0
  8. {stjames-0.0.8 → stjames-0.0.9}/stjames/__init__.py +0 -0
  9. {stjames-0.0.8 → stjames-0.0.9}/stjames/base.py +0 -0
  10. {stjames-0.0.8 → stjames-0.0.9}/stjames/basis_set.py +0 -0
  11. {stjames-0.0.8 → stjames-0.0.9}/stjames/corrections.py +0 -0
  12. {stjames-0.0.8 → stjames-0.0.9}/stjames/grid_settings.py +0 -0
  13. {stjames-0.0.8 → stjames-0.0.9}/stjames/int_settings.py +0 -0
  14. {stjames-0.0.8 → stjames-0.0.9}/stjames/methods.py +0 -0
  15. {stjames-0.0.8 → stjames-0.0.9}/stjames/modes.py +0 -0
  16. {stjames-0.0.8 → stjames-0.0.9}/stjames/molecule.py +0 -0
  17. {stjames-0.0.8 → stjames-0.0.9}/stjames/opt_settings.py +0 -0
  18. {stjames-0.0.8 → stjames-0.0.9}/stjames/scf_settings.py +0 -0
  19. {stjames-0.0.8 → stjames-0.0.9}/stjames/settings.py +0 -0
  20. {stjames-0.0.8 → stjames-0.0.9}/stjames/status.py +0 -0
  21. {stjames-0.0.8 → stjames-0.0.9}/stjames/tasks.py +0 -0
  22. {stjames-0.0.8 → stjames-0.0.9}/stjames/thermochem_settings.py +0 -0
  23. {stjames-0.0.8 → stjames-0.0.9}/stjames.egg-info/SOURCES.txt +0 -0
  24. {stjames-0.0.8 → stjames-0.0.9}/stjames.egg-info/dependency_links.txt +0 -0
  25. {stjames-0.0.8 → stjames-0.0.9}/stjames.egg-info/requires.txt +0 -0
  26. {stjames-0.0.8 → stjames-0.0.9}/stjames.egg-info/top_level.txt +0 -0
{stjames-0.0.8/stjames.egg-info → stjames-0.0.9}/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: 0.0.8
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+ Version: 0.0.9
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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-0.0.8 → stjames-0.0.9}/pyproject.toml RENAMED
@@ -1,6 +1,6 @@
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  [project]
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  name = "stjames"
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- version = "0.0.8"
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+ version = "0.0.9"
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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-0.0.8 → stjames-0.0.9}/stjames/calculation.py RENAMED
@@ -26,5 +26,7 @@ class Calculation(Base):
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  elapsed: Optional[float] = None
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  logfile: Optional[str] = None
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+ engine: Optional[str] = "kestrel"
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+
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  # not to be changed by end users, diff. versions will have diff. defaults
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  json_format: str = StJamesVersion.V0
{stjames-0.0.8 → stjames-0.0.9/stjames.egg-info}/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: 0.0.8
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+ Version: 0.0.9
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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-0.0.8 → stjames-0.0.9}/LICENSE RENAMED
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{stjames-0.0.8 → stjames-0.0.9}/README.md RENAMED
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{stjames-0.0.8 → stjames-0.0.9}/setup.cfg RENAMED
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{stjames-0.0.8 → stjames-0.0.9}/stjames/__init__.py RENAMED
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{stjames-0.0.8 → stjames-0.0.9}/stjames/base.py RENAMED
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{stjames-0.0.8 → stjames-0.0.9}/stjames/basis_set.py RENAMED
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{stjames-0.0.8 → stjames-0.0.9}/stjames/corrections.py RENAMED
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{stjames-0.0.8 → stjames-0.0.9}/stjames/int_settings.py RENAMED
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{stjames-0.0.8 → stjames-0.0.9}/stjames/methods.py RENAMED
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{stjames-0.0.8 → stjames-0.0.9}/stjames/modes.py RENAMED
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{stjames-0.0.8 → stjames-0.0.9}/stjames/molecule.py RENAMED
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{stjames-0.0.8 → stjames-0.0.9}/stjames/opt_settings.py RENAMED
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{stjames-0.0.8 → stjames-0.0.9}/stjames/scf_settings.py RENAMED
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{stjames-0.0.8 → stjames-0.0.9}/stjames/settings.py RENAMED
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{stjames-0.0.8 → stjames-0.0.9}/stjames/status.py RENAMED
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{stjames-0.0.8 → stjames-0.0.9}/stjames/tasks.py RENAMED
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