https://github.com/lmmentel/chemtools
Python tools for quantum chemical calculations
https://github.com/lmmentel/chemtools
basis-set chemistry computational-chemistry gamessus gaussian molecular-simulation molpro optimization python quantum-chemistry
Last synced: about 1 month ago
JSON representation
Python tools for quantum chemical calculations
- Host: GitHub
- URL: https://github.com/lmmentel/chemtools
- Owner: lmmentel
- License: mit
- Created: 2020-03-07T11:49:57.000Z (over 5 years ago)
- Default Branch: master
- Last Pushed: 2024-01-19T21:19:58.000Z (over 1 year ago)
- Last Synced: 2025-04-21T17:11:30.297Z (6 months ago)
- Topics: basis-set, chemistry, computational-chemistry, gamessus, gaussian, molecular-simulation, molpro, optimization, python, quantum-chemistry
- Language: Python
- Size: 7.7 MB
- Stars: 17
- Watchers: 3
- Forks: 7
- Open Issues: 4
-
Metadata Files:
- Readme: README.rst
- License: LICENSE.rst
Awesome Lists containing this project
README
.. image:: https://readthedocs.org/projects/chemtools/badge/
:target: https://chemtools.readthedocs.org
:alt: Documentation Status
.. image:: https://img.shields.io/pypi/v/chemtools.svg?style=flat-square&label=PyPI%20version
:target: https://pypi.python.org/pypi/chemtools
:alt: Latest version released on PyPi
.. image:: https://www.travis-ci.org/lmmentel/chemtools.svg?branch=master
:target: https://www.travis-ci.org/lmmentel/chemtools
:alt: Build Status
.. image:: https://img.shields.io/badge/License-MIT-yellow.svg
:target: https://opensource.org/licenses/MIT
:alt: MIT license
.. image:: https://pepy.tech/badge/chemtools
:target: https://pepy.tech/project/chemtools
:alt: pepy
======================================================
chemtools_: Python toolbox for Computational Chemistry
======================================================
Chemtools is a set of modules that is intended to help with more
advanced computations using common electronic structure programs.
The main to goal was to enable convenient `basis set `_ manipulations, including designing and optimizing exponents of basis sets. To achieve that there are several modules abstracting various functionalities.
Currently there is support optimizing basis set (or doing general computations) with:
* Dalton_
* Gamess-US_
* MolPro_
* PSI4_
Table of Contents
=================
* `Getting Started`_
* Installation_
* Documentation_
* Contributing_
* Contact_
* Citing_
* Funding_
* License_
Getting Started
===============
The best way to get started is to go over the `tutorials `_ illustrating the functionalities and giving examples of basis set optimization tasks.
Installation
------------
Most convenient way to install the package is with `pip `_
.. code-block:: bash
pip install chemtools
Documentation
-------------
The documentation in hosted at `Read The Docs `_.
Contributing
============
* `Source `_
* `Report a bug `_
* `Request a feature `_
* `Submit a pull request `_
Contact
=======
Łukasz Mentel
* github: `lmmentel `_
* email: lmmentel gmail.com
Citing
======
If you use *chemtools* in a scientific publication, please consider citing the software as
Łukasz Mentel, *chemtools* -- A Python toolbox for computational chemistry, 2014-- . Available at: `https://github.com/lmmentel/chemtools `_.
Here's the reference in the `BibLaTeX `_ format
.. code-block:: latex
@software{chemtools2014,
author = {Mentel, Łukasz},
title = {{chemtools} -- A Python toolbox for computational chemistry},
url = {https://github.com/lmmentel/chemtools},
version = {0.9.2},
date = {2014--},
}
or the older `BibTeX `_ format
.. code-block:: latex
@misc{chemtools2014,
auhor = {Mentel, Łukasz},
title = {{chemtools} -- A Python toolbox for computational chemistry, ver. 0.9.2},
howpublished = {\url{https://github.com/lmmentel/chemtools}},
year = {2014--},
}
Funding
=======
This project was realized through the support from the National Science Center
(Poland) grant number UMO-2012/07/B/ST4/01347.
License
=======
The project is distributed under the MIT License. See `LICENSE `_ for more information.
.. _chemtools: http://chemtools.readthedocs.org
.. _Gamess-US: https://www.msg.chem.iastate.edu/gamess/gamess.html
.. _MolPro: http://www.molpro.net/
.. _Dalton: https://www.daltonprogram.org/
.. _PSI4: http://www.psicode.org/