https://github.com/theochem/chemtools
A collection of interpretive chemical tools for analyzing outputs of the quantum chemistry calculations.
https://github.com/theochem/chemtools
atoms-in-molecules conceptual-dft density-matrices kinetic-energy-density molecular-orbital-theory population-analysis
Last synced: 5 months ago
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A collection of interpretive chemical tools for analyzing outputs of the quantum chemistry calculations.
- Host: GitHub
- URL: https://github.com/theochem/chemtools
- Owner: theochem
- License: gpl-3.0
- Created: 2019-05-19T17:26:28.000Z (over 6 years ago)
- Default Branch: master
- Last Pushed: 2024-05-23T18:54:46.000Z (over 1 year ago)
- Last Synced: 2025-03-31T01:11:09.330Z (10 months ago)
- Topics: atoms-in-molecules, conceptual-dft, density-matrices, kinetic-energy-density, molecular-orbital-theory, population-analysis
- Language: Python
- Homepage: https://chemtools.org/
- Size: 10.7 MB
- Stars: 50
- Watchers: 9
- Forks: 22
- Open Issues: 8
-
Metadata Files:
- Readme: README.md
- License: LICENSE
- Authors: AUTHORS
Awesome Lists containing this project
- awesome-python-fa - ChemTools - ابزارهای تحلیلی برای دادههای شیمی محاسباتی. (شیمی / کار با زمان و تقویم)
README
ChemTools
=========
[](https://docs.python.org/2.7/)
[](https://codecov.io/gh/QuantumElephant/chemtools)
[](https://travis-ci.com/QuantumElephant/chemtools)
[](https://github.com/QuantumElephant/chemtools/blob/master/LICENSE)
About
-----
ChemTools is a free and open source Python library for interpreting the results of quantum
chemistry calculations. The goal of ChemTools is to provide a toolbox by which the
quantitative output of electronic structure theory calculations can be expressed in chemical
language. ChemTools provides easy-to-use core functionality to compute fundamental descriptors
of conceptual quantum chemistry, together with a flexible set of utilities allowing scientists
to easily test their own discoveries.
Website: https://chemtools.org
License
-------
ChemTools is distributed under GPL License version 3 (GPLv3)
Dependencies
------------
The following dependencies will be necessary for ChemTools to build properly,
* Python >= 2.7, < 3.0: http://www.python.org/ (Also install development files.)
* PIP >= 7.0: https://pip.pypa.io/ (Not required in some scenarios but never bad to have.)
* SciPy >= 0.11.0: http://www.scipy.org/
* NumPy >= 1.16.0: http://www.numpy.org/
* SymPy >= 0.7.1: http://code.google.com/p/sympy/
* Matplotlib >= 1.0: http://matplotlib.org/
* Nosetests >= 1.1.2: http://readthedocs.org/docs/nose/en/latest/
* HORTON >= 2.0.1: http://theochem.github.io/horton/2.0.1/index.html
* LFS >= 2.0.1: https://git-lfs.github.com/
Installation
------------
To install HORTON and Git-LFS with conda:
```bash
conda install -c theochem horton=2.1.0
conda install -c conda-forge git-lfs
```
To install chemtools:
```bash
pip install -e .
```
Check our website for more detailed
installation guide
Testing
-------
To run tests:
```bash
nosetests -v chemtools
```
Development
-----------
New contributors of all programming levels are welcome to join us. You can follow
our developer guidelines for detailed information about contributing code, building
documentation and quality assurance.
Reference
---------
In anticipation of the first announcement of ChemTools in a scientific journal, please reference ChemTools as follows:
* F. Heidar-Zadeh, M. Richer, S. Fias, R.A. Miranda-Quintana, M. Chan,
M. Franco-Perez, C. E. Gonzalez-Espinoza, T.D. Kim, C. Lanssens,
A.H.G. Patel, X.D. Yang, E. Vohringer-Martinez, C. Cardenas, T. Verstraelen,
and P. W. Ayers. An explicit approach to conceptual density functional theory
descriptors of arbitrary order. Chem. Phys. Lett., 660:307–312, 2016.
doi:10.1016/j.cplett.2016.07.039.
Acknowledgements
----------------
This software was developed using funding from a variety of international
sources including, but not limited to: Canarie, the Canada Research Chairs,
Compute Canada, the European Union's Horizon 2020 Marie Sklodowska-Curie Actions
(Individual Fellowship No 800130), the Foundation of Scientific
Research--Flanders (FWO), McMaster University, the National Fund for Scientific
and Technological Development of Chile (FONDECYT), the Natural Sciences and
Engineering Research Council of Canada (NSERC), the Research Board of Ghent
University (BOF), and Sharcnet.