https://github.com/theochem/cgbasis
C++ library for Gaussian basis function evaluation & integrals
https://github.com/theochem/cgbasis
Last synced: 9 months ago
JSON representation
C++ library for Gaussian basis function evaluation & integrals
- Host: GitHub
- URL: https://github.com/theochem/cgbasis
- Owner: theochem
- License: lgpl-3.0
- Created: 2017-08-13T16:31:52.000Z (almost 9 years ago)
- Default Branch: master
- Last Pushed: 2024-02-06T18:14:26.000Z (over 2 years ago)
- Last Synced: 2025-07-01T10:03:42.747Z (about 1 year ago)
- Language: C++
- Homepage: https://gbasis.readthedocs.io/en/latest/index.html
- Size: 9.42 MB
- Stars: 8
- Watchers: 5
- Forks: 4
- Open Issues: 18
-
Metadata Files:
- Readme: README.rst
- License: LICENSE
Awesome Lists containing this project
README
CGBasis
======
|Travis|
|Conda|
|Pypi|
|Codecov|
|Version|
|CondaVersion|
About
-----
CGBasis is a HORTON3 package for calculating Gaussian Basis integrals. To read
the documentation, please see here: https://gbasis.readthedocs.io/en/latest/index.html.
CGBasis was originally conceived as the high-performance version of `GBasis `_. It is no longer actively
maintained because, for most purposes, GBasis has good enough performance either innately, or through
its links to `libcint `_. It seemed wiser to focus our efforts as a community on GBasis.
We would encourage users to try `Gbasis `_ and fall back on CGBasis or the similar utilities in `HORTON 2.x `_ only where needed.
License
-------
CGBasis is distributed under GPL License version 3 (GPLv3).
Dependencies
------------
CGbasis is built using conda:
It is provided in the conda **theochem** channel.
Installation (from Conda)
-------------------------
To install GBasis:
```
$ conda install -c theochem gbasis
```
Installation (from source)
--------------------------
If you wish to build from source, you will need the **conda-build** package
to build it.
You must set the PROJECT_VERSION and MYCONDAPY environmental variables to
emulate the travis build environment.
From project root, issue some variation of:
```
$ PROJECT_VERSION=0.0.0 MYCONDAPY=3.7 conda-build -c theochem tools/conda.recipe
```
Installation (manual)
---------------------
Advanced developers may build by hand using the dependencies listed below,
but the procedure is entirely unsupported. You are responsible for setting
the proper flags to find headers and linking through the setuptools -I, -L cli options.
The following dependencies will be necessary for GBasis to build properly,
* Python >= 3.6
* SciPy >= 0.11.0
* NumPy >= 1.9.1
* Nosetests >= 1.1.2
* Libint = 2.0.3
* gcc/clang with C++ 1x support
Testing
-------
The tests are automatically run when building with conda, but you may try
them again on your own machine:
```
$ nosetests -v gbasis
```
.. |Travis| image:: https://travis-ci.org/theochem/gbasis.svg?branch=master
:target: https://travis-ci.org/theochem/gbasis
.. |Version| image:: https://img.shields.io/pypi/pyversions/gbasis.svg
.. |Pypi| image:: https://img.shields.io/pypi/v/gbasis.svg
:target: https://pypi.python.org/pypi/gbasis/0.1.3
.. |Codecov| image:: https://img.shields.io/codecov/c/github/theochem/gbasis/master.svg
:target: https://codecov.io/gh/theochem/gbasis
.. |Conda| image:: https://img.shields.io/conda/v/theochem/gbasis.svg
:target: https://anaconda.org/theochem/gbasis
.. |CondaVersion| image:: https://img.shields.io/conda/pn/theochem/gbasis.svg
:target: https://anaconda.org/theochem/gbasis