Install¶
Dependencies¶
Gbasis (like all HORTON3 packages) is built using conda:
It is provided in the conda theochem channel.
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 (by-hand)¶
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 >= 3.7
- SciPy >= 0.11.0
- NumPy >= 1.9.1
- Nosetests
- Libint = 2.0.3
- gcc/clang with C++ 1x support
- Cython
Testing¶
The tests are automatically run when building with conda, but you may try them again on your own machine:
$ nosetests -v gbasis
Building Docs¶
To build the documentation locally (a necessity for any contributions back to master), install the following additional requirements:
- Sphinx
- sphinx-rtd-theme
- sphinxcontrib-napoleon
- sphinx-autodoc-typehints
- sphinxcontrib-mermaid
- Doxygen
- breathe
- exhale
FYI, most are not available within Conda. Pip will still happily install them into an active conda environment though.