aiida-chemshell 0.2.1__tar.gz → 0.2.2__tar.gz

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Files changed (33) hide show
  1. {aiida_chemshell-0.2.1/src/aiida_chemshell.egg-info → aiida_chemshell-0.2.2}/PKG-INFO +1 -1
  2. {aiida_chemshell-0.2.1 → aiida_chemshell-0.2.2}/pyproject.toml +1 -1
  3. {aiida_chemshell-0.2.1 → aiida_chemshell-0.2.2}/src/aiida_chemshell/workflows/isolated_atoms.py +4 -0
  4. {aiida_chemshell-0.2.1 → aiida_chemshell-0.2.2/src/aiida_chemshell.egg-info}/PKG-INFO +1 -1
  5. {aiida_chemshell-0.2.1 → aiida_chemshell-0.2.2}/LICENSE +0 -0
  6. {aiida_chemshell-0.2.1 → aiida_chemshell-0.2.2}/README.md +0 -0
  7. {aiida_chemshell-0.2.1 → aiida_chemshell-0.2.2}/setup.cfg +0 -0
  8. {aiida_chemshell-0.2.1 → aiida_chemshell-0.2.2}/src/aiida_chemshell/__init__.py +0 -0
  9. {aiida_chemshell-0.2.1 → aiida_chemshell-0.2.2}/src/aiida_chemshell/calculations/__init__.py +0 -0
  10. {aiida_chemshell-0.2.1 → aiida_chemshell-0.2.2}/src/aiida_chemshell/calculations/base.py +0 -0
  11. {aiida_chemshell-0.2.1 → aiida_chemshell-0.2.2}/src/aiida_chemshell/calculations/file_conversion.py +0 -0
  12. {aiida_chemshell-0.2.1 → aiida_chemshell-0.2.2}/src/aiida_chemshell/calculations/solvant_removal.py +0 -0
  13. {aiida_chemshell-0.2.1 → aiida_chemshell-0.2.2}/src/aiida_chemshell/calculations/utils.py +0 -0
  14. {aiida_chemshell-0.2.1 → aiida_chemshell-0.2.2}/src/aiida_chemshell/parsers/__init__.py +0 -0
  15. {aiida_chemshell-0.2.1 → aiida_chemshell-0.2.2}/src/aiida_chemshell/parsers/base.py +0 -0
  16. {aiida_chemshell-0.2.1 → aiida_chemshell-0.2.2}/src/aiida_chemshell/parsers/file_conversion.py +0 -0
  17. {aiida_chemshell-0.2.1 → aiida_chemshell-0.2.2}/src/aiida_chemshell/periodic_table.py +0 -0
  18. {aiida_chemshell-0.2.1 → aiida_chemshell-0.2.2}/src/aiida_chemshell/units.py +0 -0
  19. {aiida_chemshell-0.2.1 → aiida_chemshell-0.2.2}/src/aiida_chemshell/utils.py +0 -0
  20. {aiida_chemshell-0.2.1 → aiida_chemshell-0.2.2}/src/aiida_chemshell/workflows/__init__.py +0 -0
  21. {aiida_chemshell-0.2.1 → aiida_chemshell-0.2.2}/src/aiida_chemshell/workflows/batch_calculation.py +0 -0
  22. {aiida_chemshell-0.2.1 → aiida_chemshell-0.2.2}/src/aiida_chemshell/workflows/optimisation.py +0 -0
  23. {aiida_chemshell-0.2.1 → aiida_chemshell-0.2.2}/src/aiida_chemshell.egg-info/SOURCES.txt +0 -0
  24. {aiida_chemshell-0.2.1 → aiida_chemshell-0.2.2}/src/aiida_chemshell.egg-info/dependency_links.txt +0 -0
  25. {aiida_chemshell-0.2.1 → aiida_chemshell-0.2.2}/src/aiida_chemshell.egg-info/entry_points.txt +0 -0
  26. {aiida_chemshell-0.2.1 → aiida_chemshell-0.2.2}/src/aiida_chemshell.egg-info/requires.txt +0 -0
  27. {aiida_chemshell-0.2.1 → aiida_chemshell-0.2.2}/src/aiida_chemshell.egg-info/top_level.txt +0 -0
  28. {aiida_chemshell-0.2.1 → aiida_chemshell-0.2.2}/tests/test_batch_workcahin.py +0 -0
  29. {aiida_chemshell-0.2.1 → aiida_chemshell-0.2.2}/tests/test_calculations.py +0 -0
  30. {aiida_chemshell-0.2.1 → aiida_chemshell-0.2.2}/tests/test_error_codes.py +0 -0
  31. {aiida_chemshell-0.2.1 → aiida_chemshell-0.2.2}/tests/test_inputs.py +0 -0
  32. {aiida_chemshell-0.2.1 → aiida_chemshell-0.2.2}/tests/test_isolated_atoms_workchain.py +0 -0
  33. {aiida_chemshell-0.2.1 → aiida_chemshell-0.2.2}/tests/test_workflows.py +0 -0
{aiida_chemshell-0.2.1/src/aiida_chemshell.egg-info → aiida_chemshell-0.2.2}/PKG-INFO RENAMED
@@ -1,6 +1,6 @@
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  Metadata-Version: 2.4
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  Name: aiida-chemshell
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- Version: 0.2.1
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+ Version: 0.2.2
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  Summary: AiiDA workflow plugin for the ChemShell chemical modelling software package
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  Author-email: "Dr. Benjamin T. Speake" <benjamin.speake@stfc.ac.uk>
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  License: BSD 3-Clause License
{aiida_chemshell-0.2.1 → aiida_chemshell-0.2.2}/pyproject.toml RENAMED
@@ -3,7 +3,7 @@ requires = ["setuptools"]
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  build-backend = "setuptools.build_meta"
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  [project]
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- version = "0.2.1"
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+ version = "0.2.2"
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  name = "aiida-chemshell"
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  description = "AiiDA workflow plugin for the ChemShell chemical modelling software package"
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  authors = [
{aiida_chemshell-0.2.1 → aiida_chemshell-0.2.2}/src/aiida_chemshell/workflows/isolated_atoms.py RENAMED
@@ -21,6 +21,9 @@ class IsolatedAtomicEnergiesWorkChain(WorkChain):
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  spec.expose_inputs(
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  ChemShellCalculation, include=("structure", "qm_parameters", "code")
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  )
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+ spec.expose_inputs(
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+ ChemShellCalculation, include=("metadata"), namespace="chemsh"
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+ )
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  spec.output(
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  "atom_energies",
@@ -65,6 +68,7 @@ class IsolatedAtomicEnergiesWorkChain(WorkChain):
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  "structure": structure,
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  "qm_parameters": self.inputs.qm_parameters,
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  "code": self.inputs.code,
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+ "metadata": self.inputs.chemsh.metadata,
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  }
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  future = self.submit(ChemShellCalculation, **inputs)
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  future.description = f"Single point energy for {atom_symbol} atom."
{aiida_chemshell-0.2.1 → aiida_chemshell-0.2.2/src/aiida_chemshell.egg-info}/PKG-INFO RENAMED
@@ -1,6 +1,6 @@
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  Metadata-Version: 2.4
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  Name: aiida-chemshell
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- Version: 0.2.1
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+ Version: 0.2.2
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  Summary: AiiDA workflow plugin for the ChemShell chemical modelling software package
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  Author-email: "Dr. Benjamin T. Speake" <benjamin.speake@stfc.ac.uk>
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  License: BSD 3-Clause License
{aiida_chemshell-0.2.1 → aiida_chemshell-0.2.2}/LICENSE RENAMED
File without changes