Metadata-Version: 2.1
Name: compare_geoms
Version: 0.0.1
Summary: This package compares a list of molecular geometries to the geometries in large datasets.
Author-email: Anup Kumar <kumaranu@lbl.gov>
License: BSD-3
Keywords: sella,transition1x
Classifier: Development Status :: 3 - Alpha
Classifier: Intended Audience :: Science/Research
Classifier: Programming Language :: Python :: 3
Classifier: Programming Language :: Python :: 3.9
Classifier: Programming Language :: Python :: 3.10
Classifier: Programming Language :: Python :: 3.11
Classifier: Programming Language :: Python :: 3.12
Classifier: Intended Audience :: Science/Research
Classifier: Topic :: Scientific/Engineering
Classifier: Operating System :: Microsoft :: Windows
Classifier: Operating System :: Unix
Classifier: Operating System :: MacOS
Requires-Python: <3.13,>=3.9
Description-Content-Type: text/markdown
License-File: LICENSE.md
Requires-Dist: numpy
Requires-Dist: pymatgen
Provides-Extra: dev
Requires-Dist: black >=23.7.0 ; extra == 'dev'
Requires-Dist: docformatter >=1.7.5 ; extra == 'dev'
Requires-Dist: isort >=5.12.0 ; extra == 'dev'
Requires-Dist: pytest >=7.4.0 ; extra == 'dev'
Requires-Dist: pytest-cov >=3.0.0 ; extra == 'dev'
Requires-Dist: ruff >=0.0.285 ; extra == 'dev'
Provides-Extra: docs
Requires-Dist: mkdocs-material >=9.4.0 ; extra == 'docs'
Requires-Dist: mkdocstrings[python] >=0.22.0 ; extra == 'docs'
Requires-Dist: mkdocs-gen-files >=0.5.0 ; extra == 'docs'
Requires-Dist: mkdocs-literate-nav >=0.6.0 ; extra == 'docs'
Requires-Dist: pillow >=10.0.0 ; extra == 'docs'
Requires-Dist: cairosvg >=2.7.1 ; extra == 'docs'

# compare_geoms

A simple-to-use resource for generating open-source Python packages.
