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2.0.7 aiida_gromacs-2.0.7-py3-none-any.whl

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Project: aiida-gromacs
Version: 2.0.7
Filename: aiida_gromacs-2.0.7-py3-none-any.whl
Download: [link]
Size: 67567
MD5: f63e49ffe9f0c668b51018276130cac7
SHA256: 2e3a837b2d365b672aba06b8e5e4467c0c3b679da5ff3507dbb9ab9160d29592
Uploaded: 2024-01-23 11:59:29 +0000

dist-info

METADATA · WHEEL · RECORD · entry_points.txt

METADATA

Metadata-Version: 2.1
Name: aiida-gromacs
Version: 2.0.7
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-Biomolecular-team/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,>=2.0)
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: furo; extra == "docs"
Requires-Dist: markupsafe (<2.1); extra == "docs"
Requires-Dist: pre-commit (~=3.3); extra == "pre-commit"
Requires-Dist: pylint (~=2.17); extra == "pre-commit"
Requires-Dist: pgtest (~=1.3); extra == "testing"
Requires-Dist: wheel (~=0.40); extra == "testing"
Requires-Dist: coverage[toml]; extra == "testing"
Requires-Dist: pytest (~=7.3); extra == "testing"
Requires-Dist: pytest-cov (~=4.0); extra == "testing"
Requires-Dist: pytest-sugar (~=0.9); extra == "testing"
Provides-Extra: docs
Provides-Extra: pre-commit
Provides-Extra: testing
Description-Content-Type: text/markdown
[Description omitted; length: 1698 characters]

WHEEL

Wheel-Version: 1.0
Generator: flit 3.9.0
Root-Is-Purelib: true
Tag: py3-none-any

RECORD

Path Digest Size
aiida_gromacs/__init__.py sha256=szrA6WT94YYYDZm0akklL656W3m-T5jVsDXeefsoIf4 121
aiida_gromacs/helpers.py sha256=cHzgyRYYuEB2j8nR0nnXFe8Qi8Ux9geVhu39hdgzzK8 2836
aiida_gromacs/calculations/__init__.py sha256=lpCJ9QG5SEtpejReaV6Qqc60ujGywrliPs5C4lUFBAk 97
aiida_gromacs/calculations/editconf.py sha256=Vr7hWqx4kGmaxSXhqzP_WsELjl3zHiteo46siqcbLyU 4141
aiida_gromacs/calculations/genericMD.py sha256=Wg4ypoJ7UnGJ8TeL3FbP3r04J-SQ7YAuhRl0RAf5tbc 6144
aiida_gromacs/calculations/genion.py sha256=ZimiAtmXi9EoU0hGbYty0UWPSY3h-Rle_tw8suKPyPU 3839
aiida_gromacs/calculations/grompp.py sha256=vTCE0H2tFkKKwc0BxDPPhyZgoOS2uR3_wV9JrPehiBc 6046
aiida_gromacs/calculations/make_ndx.py sha256=Pr7awsXiFrV-OAfGBRoerWGSchMyoNTJDtcstduO7QA 4732
aiida_gromacs/calculations/mdrun.py sha256=eCmlUURIr2arpABsf73NDXP6xqU2-wT8g8VtBPmZPXI 7349
aiida_gromacs/calculations/pdb2gmx.py sha256=GutLHCgAUsS29XktDVi6cDQ9cc5hSPDhmvZnr8oUp2s 3837
aiida_gromacs/calculations/solvate.py sha256=pKF3_wTuyEHSBMzWVTelTtabjucCvA5WsLu7q9nv2W0 3438
aiida_gromacs/cli/createarchive.py sha256=kIfQ-UCmYJn90jwFSGEKTr5K8DfhzBYT65JQ2EfbULQ 991
aiida_gromacs/cli/editconf.py sha256=vN6iWHThKyE97lqFGHOotT5ZVcAiz2egHTNwtesgwmU 5511
aiida_gromacs/cli/genericMD.py sha256=mQDO4jB1SAwsM5g86GTbBbJ-8ObTdY_ut0f9sT9mGJo 5613
aiida_gromacs/cli/genion.py sha256=NIVFaX59oP49SFD7AjuMSXNKBV6Nb6L3c2Q-zDfPmYI 4261
aiida_gromacs/cli/grompp.py sha256=JbEFdDjWL4rsmeoWErKJuTZxoYdBgGjaECCrTBCRoN8 6738
aiida_gromacs/cli/make_ndx.py sha256=zs13uJi8eddskxl9-wSkZY2EaBNcqZTyyeBdMj0eSA4 3803
aiida_gromacs/cli/mdrun.py sha256=mKAxnKhUGNNZTAV96oWmY_lu5xE8PleYdVOLSxD9xxs 9809
aiida_gromacs/cli/pdb2gmx.py sha256=7MZDTCoW33zgUgv0AEm64aIHgNYDWSfkVpU9kaTW6ys 5545
aiida_gromacs/cli/solvate.py sha256=QsjzAAGC6s3J7w8Fj9vTEtnlkLJYmehqFgKA-UOLPdc 3943
aiida_gromacs/data/__init__.py sha256=lpCJ9QG5SEtpejReaV6Qqc60ujGywrliPs5C4lUFBAk 97
aiida_gromacs/data/editconf.py sha256=unSqPUUqHnl6ywKyhCipQI3k5HbBh2h4zYZBY_eRmpU 3392
aiida_gromacs/data/genion.py sha256=LSwO-jw2WMVZVMJmeFwWx94QFHA25mUgouLltUAc_ig 3081
aiida_gromacs/data/grompp.py sha256=MmBChdchgmMczeMbhfbqXkTIBmqKVMmA_JKjmq-AZAc 3457
aiida_gromacs/data/make_ndx.py sha256=QAJycRJzcvoxBIZDMJGhAFJKiflR3Ty1yb6JGrV7kTE 2677
aiida_gromacs/data/mdrun.py sha256=qL0xZ-ia7hePF2aOvTIbePROffAw2zdFB1UrDYlsi_g 5065
aiida_gromacs/data/pdb2gmx.py sha256=JvHJ-qu7b5JCTlns2ZvJU3rdK39a360U8k_BSebq9oo 3371
aiida_gromacs/data/solvate.py sha256=OucUwv1J4X1QBnCN49WVxQdgISYBMiRJ0U4EVhRMw78 2722
aiida_gromacs/parsers/__init__.py sha256=2Hdkz1cnkCyFt8l0igrd-2Ndwf6o-jIc2B8u9_BNNUA 96
aiida_gromacs/parsers/editconf.py sha256=RFs0qmfAjfCyp9S5CRjpofx9HbrLxbdSk9Aj4AKwVts 2848
aiida_gromacs/parsers/genericMD.py sha256=iWUziLTFWNl9F2K9lUAfE4sQjs5Aj7VvdKSDamW2xEc 4231
aiida_gromacs/parsers/genion.py sha256=HPnXWlQN_NJlDlkx6aCHvk8twShexndbleTBn0cMqDg 2502
aiida_gromacs/parsers/grompp.py sha256=e7K235S6a9Xu4TzjY24XcNv-P8IgT3-9gRD8XhWWkbQ 2898
aiida_gromacs/parsers/make_ndx.py sha256=Im2AeaOBv9j2RatFM9aa4iluFiBww25z9ff8ild8BpM 2809
aiida_gromacs/parsers/mdrun.py sha256=LbfBx5x-ZLQgx0B7czwfPyYuonfzzCmU_N9lZhwPOLo 5302
aiida_gromacs/parsers/pdb2gmx.py sha256=_YSiXaYO78qq8ctSGqYcQUGSCBAUQuSOMiwauZpkn1g 2948
aiida_gromacs/parsers/solvate.py sha256=5KqjIGUMqT-tzDUKsWps91YdPlsYeMIoX1_JJ0w7ZV0 2509
aiida_gromacs/utils/fileparsers.py sha256=r8-EsmQeb8c2zZZEzwspCFo_XA8LJBvcStIru6BlM-U 9817
aiida_gromacs/utils/inspectdb.py sha256=1qvvQon7oCaYpIU7ol39wHpfXDsoO84EchkOK6AXW6w 3431
aiida_gromacs/utils/querydb.py sha256=rkxO_iqph-wZDTpM_XH-34GmjN8ULd72wZKAtvfhuyk 824
aiida_gromacs/utils/searchprevious.py sha256=TApJaKPK_FRybL-2sJyrRrsdg2IwbjSp-riSLN2Uku0 6850
aiida_gromacs/utils/topfile_utils.py sha256=gv3MD0_-XsFLUWkaRg5sE866OEjk6vmi_0fZDweYuaY 3587
aiida_gromacs/workflows/__init__.py sha256=lpCJ9QG5SEtpejReaV6Qqc60ujGywrliPs5C4lUFBAk 97
aiida_gromacs/workflows/simsetup.py sha256=VBPcqS53uUzEDqNppvuIaeiAR9gNs7SX7nkq2u7vDwY 11987
aiida_gromacs-2.0.7.dist-info/entry_points.txt sha256=bNxxpi2ePprALij48lE5DXZX4uufd9azkZAxYNXQGNo 1992
aiida_gromacs-2.0.7.dist-info/LICENSE sha256=9ALVSjL8EFRS4rj8j1Npl4JLOSJox3Y2tqU_rdWShVg 1076
aiida_gromacs-2.0.7.dist-info/WHEEL sha256=EZbGkh7Ie4PoZfRQ8I0ZuP9VklN_TvcZ6DSE5Uar4z4 81
aiida_gromacs-2.0.7.dist-info/METADATA sha256=mikwrKwU2y4VxRzZmTOUR77VJZxvXKo-JVboB6wLpzo 3230
aiida_gromacs-2.0.7.dist-info/RECORD — —

entry_points.txt

[aiida.calculations]
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
[aiida.data]
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
[aiida.parsers]
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
[aiida.workflows]
gromacs.setup = aiida_gromacs.workflows.simsetup:SetupWorkChain
[console_scripts]
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