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1.0.0 ensemble_md-1.0.0-py3-none-any.whl

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Project: ensemble-md
Version: 1.0.0
Filename: ensemble_md-1.0.0-py3-none-any.whl
Download: [link]
Size: 273488
MD5: 9e062678d5907bac777f6c37483c699e
SHA256: 53923e7950d7bd8a67c4d34ce43a68bae747c04d964084722ae0f93750f84b86
Uploaded: 2024-08-04 10:24:39 +0000

dist-info

METADATA · WHEEL · RECORD · top_level.txt · entry_points.txt

METADATA

Metadata-Version: 2.1
Name: ensemble_md
Version: 1.0.0
Summary: A package for setting up, performing, and analyzing molecular dynamics ensembles using GROMACS
Author: Wei-Tse Hsu
Author-Email: wehs7661[at]colorado.edu
Project-Url: Documentation, https://ensemble-md.readthedocs.io/
Project-Url: Source Code, https://github.com/wehs7661/ensemble_md
License: MIT
Keywords: molecular mechanics,free energy calculations,advanced sampling
Classifier: Intended Audience :: Science/Research
Classifier: License :: OSI Approved :: MIT License
Classifier: Operating System :: POSIX
Classifier: Operating System :: MacOS :: MacOS X
Classifier: Operating System :: Microsoft :: Windows
Classifier: Programming Language :: Python
Classifier: Programming Language :: Python :: 3
Classifier: Programming Language :: Python :: 3.8
Classifier: Programming Language :: Python :: 3.9
Classifier: Programming Language :: Python :: 3.10
Classifier: Programming Language :: Python :: 3.11
Classifier: Topic :: Scientific/Engineering
Classifier: Topic :: Scientific/Engineering :: Bio-Informatics
Classifier: Topic :: Scientific/Engineering :: Chemistry
Classifier: Topic :: Scientific/Engineering :: Physics
Classifier: Topic :: Software Development :: Libraries :: Python Modules
Platform: Linux
Platform: Mac OS-X
Platform: Unix
Platform: Windows
Requires-Python: >=3.8
Requires-Dist: numpy
Requires-Dist: natsort
Requires-Dist: argparse
Requires-Dist: pymbar (>=4.0.1)
Requires-Dist: alchemlyb (>=2.0.0)
Requires-Dist: pyyaml
Requires-Dist: seaborn
Requires-Dist: matplotlib (<=3.8.4)
Requires-Dist: pyemma
Requires-Dist: mpi4py
Requires-Dist: ruptures
Description-Content-Type: text/markdown
License-File: LICENSE
[Description omitted; length: 2633 characters]

WHEEL

Wheel-Version: 1.0
Generator: setuptools (70.2.0)
Root-Is-Purelib: true
Tag: py3-none-any

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ensemble_md-1.0.0.dist-info/RECORD — —

top_level.txt

ensemble_md

entry_points.txt

[console_scripts]
analyze_REXEE = ensemble_md.cli.analyze_REXEE:main
explore_REXEE = ensemble_md.cli.explore_REXEE:main
run_REXEE = ensemble_md.cli.run_REXEE:main