aiida-gromacs

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2.0.10 aiida_gromacs-2.0.10-py3-none-any.whl

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Project: aiida-gromacs
Version: 2.0.10
Filename: aiida_gromacs-2.0.10-py3-none-any.whl
Download: [link]
Size: 71198
MD5: aa1c4f5fcb57e9a37af17b2b5c43be8f
SHA256: 99880f73ed9eb0329a491333c3b9b467f3c052e74a8eb9779247ca9b18db20c8
Uploaded: 2025-02-10 16:44:25 +0000

dist-info

METADATA

Metadata-Version: 2.3
Name: aiida-gromacs
Version: 2.0.10
Summary: A plugin for using GROMACS with AiiDA for molecular dymanics simulations.
Author-Email: James Gebbie-Rayet <james.gebbie[at]stfc.ac.uk>, Jas Kalayan <jas.kalayan[at]stfc.ac.uk>
Project-Url: Source, https://github.com/PSDI-UK/aiida-gromacs
Keywords: aiida,plugin,gromacs,aiida-gromacs
Classifier: Programming Language :: Python
Classifier: Intended Audience :: Science/Research
Classifier: License :: OSI Approved :: MIT License
Classifier: Natural Language :: English
Classifier: Development Status :: 5 - Production/Stable
Classifier: Framework :: AiiDA
Requires-Python: >=3.8
Requires-Dist: aiida-core (<3,>=2.4.0)
Requires-Dist: voluptuous
Requires-Dist: sphinx; extra == "docs"
Requires-Dist: sphinx_rtd_theme; extra == "docs"
Requires-Dist: sphinxcontrib-contentui; extra == "docs"
Requires-Dist: sphinxcontrib-details-directive; extra == "docs"
Requires-Dist: sphinx_copybutton; extra == "docs"
Requires-Dist: furo; extra == "docs"
Requires-Dist: markupsafe (<2.1); extra == "docs"
Requires-Dist: pre-commit (==3.7.1); extra == "pre-commit"
Requires-Dist: pylint (==3.2.5); extra == "pre-commit"
Requires-Dist: pgtest (==1.3.2); extra == "testing"
Requires-Dist: wheel (==0.43.0); extra == "testing"
Requires-Dist: coverage[toml]; extra == "testing"
Requires-Dist: pytest (==8.2.2); extra == "testing"
Requires-Dist: pytest-cov (==5.0.0); extra == "testing"
Requires-Dist: pytest-sugar (==1.0.0); extra == "testing"
Provides-Extra: docs
Provides-Extra: pre-commit
Provides-Extra: testing
Description-Content-Type: text/markdown
[Description omitted; length: 1638 characters]

WHEEL

Wheel-Version: 1.0
Generator: flit 3.10.1
Root-Is-Purelib: true
Tag: py3-none-any

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entry_points.txt

gromacs.editconf = aiida_gromacs.calculations.editconf:EditconfCalculation
gromacs.genericMD = aiida_gromacs.calculations.genericMD:GenericCalculation
gromacs.genion = aiida_gromacs.calculations.genion:GenionCalculation
gromacs.grompp = aiida_gromacs.calculations.grompp:GromppCalculation
gromacs.make_ndx = aiida_gromacs.calculations.make_ndx:Make_ndxCalculation
gromacs.mdrun = aiida_gromacs.calculations.mdrun:MdrunCalculation
gromacs.pdb2gmx = aiida_gromacs.calculations.pdb2gmx:Pdb2gmxCalculation
gromacs.solvate = aiida_gromacs.calculations.solvate:SolvateCalculation
provenance = aiida_gromacs.commands.provenance:provenance
gromacs.editconf = aiida_gromacs.data.editconf:EditconfParameters
gromacs.genion = aiida_gromacs.data.genion:GenionParameters
gromacs.grompp = aiida_gromacs.data.grompp:GromppParameters
gromacs.make_ndx = aiida_gromacs.data.make_ndx:Make_ndxParameters
gromacs.mdrun = aiida_gromacs.data.mdrun:MdrunParameters
gromacs.pdb2gmx = aiida_gromacs.data.pdb2gmx:Pdb2gmxParameters
gromacs.solvate = aiida_gromacs.data.solvate:SolvateParameters
gromacs.editconf = aiida_gromacs.parsers.editconf:EditconfParser
gromacs.genericMD = aiida_gromacs.parsers.genericMD:GenericParser
gromacs.genion = aiida_gromacs.parsers.genion:GenionParser
gromacs.grompp = aiida_gromacs.parsers.grompp:GromppParser
gromacs.make_ndx = aiida_gromacs.parsers.make_ndx:Make_ndxParser
gromacs.mdrun = aiida_gromacs.parsers.mdrun:MdrunParser
gromacs.pdb2gmx = aiida_gromacs.parsers.pdb2gmx:Pdb2gmxParser
gromacs.solvate = aiida_gromacs.parsers.solvate:SolvateParser
gromacs.setup = aiida_gromacs.workflows.simsetup:SetupWorkChain
createarchive = aiida_gromacs.cli.createarchive:cli
genericMD = aiida_gromacs.cli.genericMD:cli
gmx_editconf = aiida_gromacs.cli.editconf:cli
gmx_genion = aiida_gromacs.cli.genion:cli
gmx_grompp = aiida_gromacs.cli.grompp:cli
gmx_make_ndx = aiida_gromacs.cli.make_ndx:cli
gmx_mdrun = aiida_gromacs.cli.mdrun:cli
gmx_pdb2gmx = aiida_gromacs.cli.pdb2gmx:cli
gmx_solvate = aiida_gromacs.cli.solvate:cli