Metadata-Version: 2.1
Name: aimsprop
Version: 0.1.0
Summary: A repository for the representation and manipulation of AIMS-type trajectories.
Home-page: https://github.com/mtzgroup/aimsprop
License: UNKNOWN
Author: Rob Parrish
Author-email: mtzgroupadmin@gmail.com
Requires-Python: >=3.6
Description-Content-Type: text/markdown
Classifier: Intended Audience :: Science/Research
Classifier: Operating System :: OS Independent
Classifier: Programming Language :: Python :: 3
Classifier: Programming Language :: Python
Classifier: Programming Language :: Python :: 3 :: Only
Classifier: Programming Language :: Python :: 3.6
Classifier: Programming Language :: Python :: 3.7
Classifier: Programming Language :: Python :: 3.8
Classifier: Programming Language :: Python :: 3.9
Classifier: Topic :: Software Development :: Libraries :: Python Modules
Classifier: Topic :: Software Development :: Libraries
Classifier: Topic :: Software Development
Classifier: Typing :: Typed
Classifier: License :: OSI Approved :: MIT License
Requires-Dist: numpy
Requires-Dist: matplotlib
Requires-Dist: black>=20.8b1 ; extra == "dev"
Requires-Dist: flake8 >=3.8.4 ; extra == "dev"
Requires-Dist: isort >= 5.7.0 ; extra == "dev"
Requires-Dist: pytest >=6.2.2 ; extra == "test"
Requires-Dist: pytest-cov >=2.10.1,<3.0.0 ; extra == "test"
Requires-Dist: coverage >=5.3.1,<6.0 ; extra == "test"
Provides-Extra: dev
Provides-Extra: test

# aimsprop

## Description

A repository for the representation and manipulation of AIMS-type trajectories,
particularly for use in computing time-dependent properties (bond lengths,
angles, torsions, X-ray scattering, UED, photoelectron, UV-Vis, etc) in a
semi-uniform manner.

## Directories:

aimsprop - the Python AIMS trajectory/property code
notes - notes used in implementing
literature - key papers/book chapters used in implementing certain properties.
examples - examples of use cases of property computations
util - utility scripts for common ops like plotting absorption spectra,
generating difference densities from Molden files, etc (no warrenty on
these - the usual workflow is to copy these into your own project
directories and modify until they work)

## Authors:

- Rob Parrish (robparrish@gmail.com)
- Monika Williams
- Hayley Weir
- Colton Hicks

