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 It is no longer actively maintained because, for most purposes, GBasis has good enough performance either innately, or through its links to libcint.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.
CGBasis is distributed under GPL License version 3 (GPLv3).
CGbasis is built using conda:
It is provided in the conda theochem channel.
To install GBasis:
`
$ conda install -c theochem gbasis
`
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
`
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
The tests are automatically run when building with conda, but you may try them again on your own machine:
`
$ nosetests -v gbasis
`