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Project: aiida-amber
Version: 1.0.0
Filename: aiida_amber-1.0.0-py3-none-any.whl
Download: [link]
Size: 49394
MD5: f3f7cebae1f085b9357617331cbd7c73
SHA256: b9857a20e57b82311029c4bda9e5dfebe29e1ccc9f54ff9435c6bb6c81814ec0
Uploaded: 2025-01-13 09:52:26 +0000

dist-info

METADATA · WHEEL · RECORD · entry_points.txt

METADATA

Metadata-Version: 2.3
Name: aiida-amber
Version: 1.0.0
Summary: AiiDA plugin that wraps amber molecular dynamics executables
Author-Email: Jas Kalayan <jas.kalayan[at]stfc.ac.uk>
Project-Url: Source, https://github.com/PSDI-UK/aiida-amber
Keywords: aiida,plugin,amber,aiida-amber
Classifier: Programming Language :: Python
Classifier: Intended Audience :: Science/Research
Classifier: License :: OSI Approved :: MIT License
Classifier: Natural Language :: English
Classifier: Development Status :: 3 - Alpha
Classifier: Framework :: AiiDA
Requires-Python: >=3.8
Requires-Dist: aiida-core (<3,>=2.4.0)
Requires-Dist: voluptuous
Requires-Dist: MDAnalysis (>=2.7.0)
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Requires-Dist: furo; extra == "docs"
Requires-Dist: markupsafe (<2.1); extra == "docs"
Requires-Dist: pre-commit (~=3.3); extra == "pre-commit"
Requires-Dist: pylint (~=3.2.3); 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: 1610 characters]

WHEEL

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

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aiida_amber-1.0.0.dist-info/RECORD — —

entry_points.txt

[aiida.calculations]
amber.antechamber = aiida_amber.calculations.antechamber:AntechamberCalculation
amber.parmed = aiida_amber.calculations.parmed:ParmedCalculation
amber.pdb4amber = aiida_amber.calculations.pdb4amber:Pdb4amberCalculation
amber.sander = aiida_amber.calculations.sander:SanderCalculation
amber.tleap = aiida_amber.calculations.tleap:TleapCalculation
[aiida.data]
amber.antechamber = aiida_amber.data.antechamber:AntechamberParameters
amber.parmed = aiida_amber.data.parmed:ParmedParameters
amber.parmed_input = aiida_amber.data.parmed_input:ParmedInputData
amber.pdb4amber = aiida_amber.data.pdb4amber:Pdb4amberParameters
amber.sander = aiida_amber.data.sander:SanderParameters
amber.tleap = aiida_amber.data.tleap:TleapParameters
amber.tleap_input = aiida_amber.data.tleap_input:TleapInputData
[aiida.parsers]
amber.antechamber = aiida_amber.parsers.antechamber:AntechamberParser
amber.parmed = aiida_amber.parsers.parmed:ParmedParser
amber.pdb4amber = aiida_amber.parsers.pdb4amber:Pdb4amberParser
amber.sander = aiida_amber.parsers.sander:SanderParser
amber.tleap = aiida_amber.parsers.tleap:TleapParser
[console_scripts]
aiida_antechamber = aiida_amber.cli.antechamber:cli
aiida_parmed = aiida_amber.cli.parmed:cli
aiida_pdb4amber = aiida_amber.cli.pdb4amber:cli
aiida_sander = aiida_amber.cli.sander:cli
aiida_tleap = aiida_amber.cli.tleap:cli