https://github.com/pierre-24/qcip_tools
Quantum Chemistry In Python (QCIP) tools package.
https://github.com/pierre-24/qcip_tools
Last synced: about 1 month ago
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Quantum Chemistry In Python (QCIP) tools package.
- Host: GitHub
- URL: https://github.com/pierre-24/qcip_tools
- Owner: pierre-24
- Created: 2022-01-26T14:24:15.000Z (over 3 years ago)
- Default Branch: dev
- Last Pushed: 2024-11-02T18:52:02.000Z (7 months ago)
- Last Synced: 2024-11-02T19:26:52.174Z (7 months ago)
- Language: Python
- Size: 8.38 MB
- Stars: 2
- Watchers: 3
- Forks: 1
- Open Issues: 0
-
Metadata Files:
- Readme: README.md
- Changelog: CHANGELOG.md
- Contributing: docs/contributing.rst
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README
# Quantum chemistry in python (QCiP) tools library
Library maintained by [Pierre Beaujean](https://pierrebeaujean.net) to ease the manipulation of quantum chemistry results in Python 3. Created in the frame of my PhD thesis in the [University of Namur](https://www.unamur.be).
Current release: [v0.7.4](https://github.com/pierre-24/qcip_tools/releases/tag/v0.7.4)
(see [the changelog](./CHANGELOG.md)).
## Purpose
+ General purpose objects (molecule, atom, basis set) ;
+ Handle and post-analyze results of calculations (currently, energy, electrical and geometrical derivatives of the energy, and excitations) from various sources (Gaussian and Dalton, primarily, but with partial support of others).
Some [scripts](https://pierre-24.github.io/qcip_tools/scripts.html) are available for the end-users;
+ Retrieve data from quantum chemistry package and create input files (currently Gaussian, Dalton and GAMESS).
# Documentation
**For the installation procedure, see [this page](https://pierre-24.github.io/qcip_tools/install.html).**
The latest API documentation is available [here](https://pierre-24.github.io/qcip_tools/).
If you download the package sources, build the documentation with `make doc`.
## Contributing
You can report bugs and suggestions any time [using the bugtracker](https://github.com/pierre-24/qcip_tools/issues).
If you want to contribute to the code, see the [contribution page](https://pierre-24.github.io/qcip_tools/contributing.html).
Feel free to ask access if needed.