Metadata-Version: 2.1
Name: aimsprop
Version: 0.2.1
Summary: A repository for the representation and manipulation of AIMS-type trajectories.
Home-page: https://mtzgroup.github.io/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: pre-commit >= 2.11.1 ; extra == "dev"
Requires-Dist: autoflake >= 1.4 ; extra == "dev"
Requires-Dist: mkdocs == 1.1.2 ; extra == "doc"
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Requires-Dist: mkdocstrings == 0.15.0 ; extra == "doc"
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Requires-Dist: pytest-cov >=2.10.1,<3.0.0 ; extra == "test"
Requires-Dist: coverage >=5.3.1,<6.0 ; extra == "test"
Project-URL: Documentation, https://mtzgroup.github.io/aimsprop/
Provides-Extra: dev
Provides-Extra: doc
Provides-Extra: test

# aimsprop

To use aimsprop, check out the documentation [here](https://mtzgroup.github.io/aimsprop/)!

To develop / contribute to the aimsprop code,
see [CONTRIBUTING.md](https://mtzgroup.github.io/aimsprop/CONTRIBUTING/) to get your environment and branch set up.

For a tutorial on the basic functionality of aimsprop, go [here](https://mtzgroup.github.io/aimsprop/tutorial/).

## 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
- docs - mkdocs documentation that is published [here](https://mtzgroup.github.io/aimsprop/)
- tests - unit tests for aimsprop code using pytest
- notes - notes used in implementing
- literature - key papers/book chapters used in implementing certain properties.
- scripts - 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)
- examples - examples of use cases of property computations (these are not the most helpful, better to look at
  the [tutorial](https://github.com/mtzgroup/aimsprop/blob/develop/docs/tutorial.md)).

## Todos

- H-Bond coordinates
- Better UED cross sections
- OOP angles
- Update examples
- Adiabatic dynamics are weirdly done in 0.5 fs, non-adiabatic dynamics are in 20 au. These are not the same. We should
  fix/accomodate this.

## Authors

Rob Parrish, Monika Williams, Hayley Weir, Colton Hicks, Alice Walker, Alessio Valentini

