rowan-python 2.1.10__tar.gz → 2.1.11__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.
- {rowan_python-2.1.10 → rowan_python-2.1.11}/PKG-INFO +1 -1
- {rowan_python-2.1.10 → rowan_python-2.1.11}/pixi.lock +17 -17
- {rowan_python-2.1.10 → rowan_python-2.1.11}/pyproject.toml +1 -1
- {rowan_python-2.1.10 → rowan_python-2.1.11}/rowan/workflow.py +2 -0
- {rowan_python-2.1.10 → rowan_python-2.1.11}/.envrc +0 -0
- {rowan_python-2.1.10 → rowan_python-2.1.11}/.github/workflows/python-publish.yml +0 -0
- {rowan_python-2.1.10 → rowan_python-2.1.11}/.github/workflows/test.yml +0 -0
- {rowan_python-2.1.10 → rowan_python-2.1.11}/.gitignore +0 -0
- {rowan_python-2.1.10 → rowan_python-2.1.11}/.pre-commit-config.yaml +0 -0
- {rowan_python-2.1.10 → rowan_python-2.1.11}/LICENSE +0 -0
- {rowan_python-2.1.10 → rowan_python-2.1.11}/README.md +0 -0
- {rowan_python-2.1.10 → rowan_python-2.1.11}/docs/images/deciduous-tree-favicon.png +0 -0
- {rowan_python-2.1.10 → rowan_python-2.1.11}/docs/index.md +0 -0
- {rowan_python-2.1.10 → rowan_python-2.1.11}/docs/rowan_rdkit.md +0 -0
- {rowan_python-2.1.10 → rowan_python-2.1.11}/docs/stylesheets/colors.css +0 -0
- {rowan_python-2.1.10 → rowan_python-2.1.11}/examples/PROTAC_solubility.py +0 -0
- {rowan_python-2.1.10 → rowan_python-2.1.11}/examples/aqueous_solubility.py +0 -0
- {rowan_python-2.1.10 → rowan_python-2.1.11}/examples/basic_calculation.py +0 -0
- {rowan_python-2.1.10 → rowan_python-2.1.11}/examples/basic_calculation_from_json.py +0 -0
- {rowan_python-2.1.10 → rowan_python-2.1.11}/examples/basic_calculation_with_constraint.py +0 -0
- {rowan_python-2.1.10 → rowan_python-2.1.11}/examples/basic_calculation_with_solvent.py +0 -0
- {rowan_python-2.1.10 → rowan_python-2.1.11}/examples/batch_docking.py +0 -0
- {rowan_python-2.1.10 → rowan_python-2.1.11}/examples/bde.py +0 -0
- {rowan_python-2.1.10 → rowan_python-2.1.11}/examples/boltz_paired_msa.py +0 -0
- {rowan_python-2.1.10 → rowan_python-2.1.11}/examples/boltz_single_msa.py +0 -0
- {rowan_python-2.1.10 → rowan_python-2.1.11}/examples/chai_paired_msa.py +0 -0
- {rowan_python-2.1.10 → rowan_python-2.1.11}/examples/chai_single_msa.py +0 -0
- {rowan_python-2.1.10 → rowan_python-2.1.11}/examples/cofolding_screen.py +0 -0
- {rowan_python-2.1.10 → rowan_python-2.1.11}/examples/colabfold_paired_msa.py +0 -0
- {rowan_python-2.1.10 → rowan_python-2.1.11}/examples/colabfold_single_msa.py +0 -0
- {rowan_python-2.1.10 → rowan_python-2.1.11}/examples/conformer_dependent_redox.py +0 -0
- {rowan_python-2.1.10 → rowan_python-2.1.11}/examples/conformers.py +0 -0
- {rowan_python-2.1.10 → rowan_python-2.1.11}/examples/data/workflow_example.json +0 -0
- {rowan_python-2.1.10 → rowan_python-2.1.11}/examples/dcd_download.py +0 -0
- {rowan_python-2.1.10 → rowan_python-2.1.11}/examples/docking_screen.py +0 -0
- {rowan_python-2.1.10 → rowan_python-2.1.11}/examples/double_ended_ts_search.py +0 -0
- {rowan_python-2.1.10 → rowan_python-2.1.11}/examples/fukui_index.py +0 -0
- {rowan_python-2.1.10 → rowan_python-2.1.11}/examples/ion_mobility.py +0 -0
- {rowan_python-2.1.10 → rowan_python-2.1.11}/examples/irc.py +0 -0
- {rowan_python-2.1.10 → rowan_python-2.1.11}/examples/macropka.py +0 -0
- {rowan_python-2.1.10 → rowan_python-2.1.11}/examples/multistage_opt.py +0 -0
- {rowan_python-2.1.10 → rowan_python-2.1.11}/examples/nmr.py +0 -0
- {rowan_python-2.1.10 → rowan_python-2.1.11}/examples/optimization.py +0 -0
- {rowan_python-2.1.10 → rowan_python-2.1.11}/examples/pdb_download.py +0 -0
- {rowan_python-2.1.10 → rowan_python-2.1.11}/examples/phenol_pka.py +0 -0
- {rowan_python-2.1.10 → rowan_python-2.1.11}/examples/pka.py +0 -0
- {rowan_python-2.1.10 → rowan_python-2.1.11}/examples/pose_analysis_md.py +0 -0
- {rowan_python-2.1.10 → rowan_python-2.1.11}/examples/protein_cofolding.py +0 -0
- {rowan_python-2.1.10 → rowan_python-2.1.11}/examples/redox_potential.py +0 -0
- {rowan_python-2.1.10 → rowan_python-2.1.11}/examples/scan.py +0 -0
- {rowan_python-2.1.10 → rowan_python-2.1.11}/examples/strain.py +0 -0
- {rowan_python-2.1.10 → rowan_python-2.1.11}/examples/tautomer.py +0 -0
- {rowan_python-2.1.10 → rowan_python-2.1.11}/mkdocs.yml +0 -0
- {rowan_python-2.1.10 → rowan_python-2.1.11}/rowan/__init__.py +0 -0
- {rowan_python-2.1.10 → rowan_python-2.1.11}/rowan/constants.py +0 -0
- {rowan_python-2.1.10 → rowan_python-2.1.11}/rowan/folder.py +0 -0
- {rowan_python-2.1.10 → rowan_python-2.1.11}/rowan/project.py +0 -0
- {rowan_python-2.1.10 → rowan_python-2.1.11}/rowan/protein.py +0 -0
- {rowan_python-2.1.10 → rowan_python-2.1.11}/rowan/py.typed +0 -0
- {rowan_python-2.1.10 → rowan_python-2.1.11}/rowan/rowan_rdkit/__init__.py +0 -0
- {rowan_python-2.1.10 → rowan_python-2.1.11}/rowan/rowan_rdkit/chem_utils.py +0 -0
- {rowan_python-2.1.10 → rowan_python-2.1.11}/rowan/user.py +0 -0
- {rowan_python-2.1.10 → rowan_python-2.1.11}/rowan/utils.py +0 -0
- {rowan_python-2.1.10 → rowan_python-2.1.11}/tests/test_macropka_loop.py +0 -0
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1555
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- stjames>=0.0.128
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@@ -1648,10 +1648,10 @@ packages:
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1648
1648
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- pygments ; extra == 'tests'
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- littleutils ; extra == 'tests'
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- cython ; extra == 'tests'
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1651
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-
- pypi: https://files.pythonhosted.org/packages/
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1651
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+
- pypi: https://files.pythonhosted.org/packages/19/d1/4f1b26e50bad8f91c2072c559a4cdd70dff7778043abf1e20f430efd9baf/stjames-0.0.129-py3-none-any.whl
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1652
1652
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name: stjames
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1653
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-
version: 0.0.
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1654
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-
sha256:
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1653
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+
version: 0.0.129
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1654
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+
sha256: de6cd8e053aab55bc5a564128fbe3758c23d24a869882b9a22aee92f32669feb
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1655
1655
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requires_dist:
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1656
1656
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- pydantic>=2.4
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1657
1657
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- numpy
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@@ -43,6 +43,7 @@ class Workflow(BaseModel):
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43
43
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:var max_credits: The maximum number of credits to use for the workflow.
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:var elapsed: The elapsed time of the workflow.
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:var credits_charged: The number of credits charged for the workflow.
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46
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+
:var logfile: The workflow's logfile.
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46
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...
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47
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"""
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49
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@@ -63,6 +64,7 @@ class Workflow(BaseModel):
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63
64
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max_credits: int | None = None
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elapsed: float | None = None
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65
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credits_charged: float
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67
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+
logfile: str = Field(alias="object_logfile")
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66
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class Config: # noqa: D106
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validate_by_name = True
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