rowan-python 1.1.11__tar.gz → 1.1.12__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 (28) hide show
  1. {rowan_python-1.1.11 → rowan_python-1.1.12}/PKG-INFO +1 -1
  2. {rowan_python-1.1.11 → rowan_python-1.1.12}/pixi.lock +2 -2
  3. {rowan_python-1.1.11 → rowan_python-1.1.12}/pyproject.toml +1 -1
  4. {rowan_python-1.1.11 → rowan_python-1.1.12}/rowan/protein_cofolding.py +2 -2
  5. {rowan_python-1.1.11 → rowan_python-1.1.12}/.envrc +0 -0
  6. {rowan_python-1.1.11 → rowan_python-1.1.12}/.github/workflows/python-publish.yml +0 -0
  7. {rowan_python-1.1.11 → rowan_python-1.1.12}/.github/workflows/test.yml +0 -0
  8. {rowan_python-1.1.11 → rowan_python-1.1.12}/.gitignore +0 -0
  9. {rowan_python-1.1.11 → rowan_python-1.1.12}/.pre-commit-config.yaml +0 -0
  10. {rowan_python-1.1.11 → rowan_python-1.1.12}/LICENSE +0 -0
  11. {rowan_python-1.1.11 → rowan_python-1.1.12}/README.md +0 -0
  12. {rowan_python-1.1.11 → rowan_python-1.1.12}/examples/bde.py +0 -0
  13. {rowan_python-1.1.11 → rowan_python-1.1.12}/examples/conformers.py +0 -0
  14. {rowan_python-1.1.11 → rowan_python-1.1.12}/examples/multistage_opt.py +0 -0
  15. {rowan_python-1.1.11 → rowan_python-1.1.12}/examples/optimization.py +0 -0
  16. {rowan_python-1.1.11 → rowan_python-1.1.12}/examples/pka.py +0 -0
  17. {rowan_python-1.1.11 → rowan_python-1.1.12}/examples/scan.py +0 -0
  18. {rowan_python-1.1.11 → rowan_python-1.1.12}/rowan/__init__.py +0 -0
  19. {rowan_python-1.1.11 → rowan_python-1.1.12}/rowan/calculation.py +0 -0
  20. {rowan_python-1.1.11 → rowan_python-1.1.12}/rowan/client.py +0 -0
  21. {rowan_python-1.1.11 → rowan_python-1.1.12}/rowan/constants.py +0 -0
  22. {rowan_python-1.1.11 → rowan_python-1.1.12}/rowan/folder.py +0 -0
  23. {rowan_python-1.1.11 → rowan_python-1.1.12}/rowan/protein.py +0 -0
  24. {rowan_python-1.1.11 → rowan_python-1.1.12}/rowan/py.typed +0 -0
  25. {rowan_python-1.1.11 → rowan_python-1.1.12}/rowan/rowan_rdkit/__init__.py +0 -0
  26. {rowan_python-1.1.11 → rowan_python-1.1.12}/rowan/rowan_rdkit/chem_utils.py +0 -0
  27. {rowan_python-1.1.11 → rowan_python-1.1.12}/rowan/utils.py +0 -0
  28. {rowan_python-1.1.11 → rowan_python-1.1.12}/rowan/workflow.py +0 -0
{rowan_python-1.1.11 → rowan_python-1.1.12}/PKG-INFO RENAMED
@@ -1,6 +1,6 @@
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  Metadata-Version: 2.4
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  Name: rowan-python
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- Version: 1.1.11
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+ Version: 1.1.12
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  Summary: Rowan Python Library
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  Project-URL: Homepage, https://github.com/rowansci/rowan-client
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  Project-URL: Bug Tracker, https://github.com/rowansci/rowan-client/issues
{rowan_python-1.1.11 → rowan_python-1.1.12}/pixi.lock RENAMED
@@ -1262,8 +1262,8 @@ packages:
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  requires_python: '>=3.8'
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  - pypi: .
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  name: rowan-python
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- version: 1.1.11
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- sha256: 9ab0219e8354f47e6b4b0c5d60bb17803d91276f36566e73fd70b8838fa6ca8c
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+ version: 1.1.12
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+ sha256: 171ab0a6ff33b447d646da438d65dac3bb7fc150921b529ed303745cbf6f3ca5
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  requires_dist:
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  - httpx
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  - stjames>=0.0.83
{rowan_python-1.1.11 → rowan_python-1.1.12}/pyproject.toml RENAMED
@@ -1,6 +1,6 @@
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  [project]
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  name = "rowan-python"
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- version = "1.1.11"
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+ version = "1.1.12"
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  description = "Rowan Python Library"
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  readme = "README.md"
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  requires-python = ">=3.9"
{rowan_python-1.1.11 → rowan_python-1.1.12}/rowan/protein_cofolding.py RENAMED
@@ -10,14 +10,14 @@ def submit_protein_cofolding_workflow(
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  initial_smiles_list: list[str] | None = None,
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  ligand_binding_affinity_index: int | None = None,
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  use_msa_server: bool = True,
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- use_potenitals: bool = False,
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+ use_potentials: bool = False,
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  name: str = "Cofolding Workflow",
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  model: str = stjames.CofoldingModel.BOLTZ_2.value,
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  folder_uuid: stjames.UUID | None = None,
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  ) -> dict[str, Any]:
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  workflow_data = {
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  "use_msa_server": use_msa_server,
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- "use_potentials": use_potenitals,
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+ "use_potentials": use_potentials,
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  "model": model,
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  "ligand_binding_affinity_index": ligand_binding_affinity_index,
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  "initial_smiles_list": initial_smiles_list,
{rowan_python-1.1.11 → rowan_python-1.1.12}/.envrc RENAMED
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{rowan_python-1.1.11 → rowan_python-1.1.12}/.gitignore RENAMED
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{rowan_python-1.1.11 → rowan_python-1.1.12}/LICENSE RENAMED
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{rowan_python-1.1.11 → rowan_python-1.1.12}/README.md RENAMED
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