Installation

Requirements

  • Python 3.12 or later

  • Psi4, tested with 1.11

  • NumPy, pandas, opt_einsum and PyYAML, installed with the package

Psi4 cannot be installed with pip, so it comes from conda (conda-forge). propSAPT itself is installed with pip from its GitHub repository; it is not on PyPI or conda-forge.

Installing a release

Create a conda environment with Psi4, then install a tagged release of propSAPT into it:

conda create -n prop-sapt -c conda-forge python=3.12 psi4
conda activate prop-sapt
pip install "prop_sapt @ git+https://github.com/btyrcha/propSAPT@v0.4.0"

The releases are listed on the GitHub releases page, which also has the sdist and wheel of each.

Development install

To work on propSAPT, or to run the examples and tests, clone the repository and create the environment from prop-sapt.yaml, which also holds the test, lint and notebook tools:

git clone https://github.com/btyrcha/propSAPT.git
cd propSAPT
conda env create -f prop-sapt.yaml
conda activate prop-sapt
pip install -e . --config-settings editable_mode=compat

Optional packages

prop-sapt basis fetch (see the usage guide) reads basis sets through packages that propSAPT itself does not need:

  • the Basis Set Exchange source, through the bse extra: pip install "prop_sapt[bse] @ git+https://github.com/btyrcha/propSAPT@v0.4.0", or pip install basis_set_exchange;

  • the ccRepo source, installed from git: pip install git+https://github.com/Sheffield-Theoretical-Chemistry/ccrepo_utility colorlog tqdm requests.

The docs extra installs Sphinx and its theme, to build this documentation (sphinx-build -W -b html docs docs/_build/html).

Verifying the installation

import prop_sapt
print(prop_sapt.__version__)

With a development install, run the test suite from the repository root:

pytest

The tests run real Psi4 calculations; the full suite takes 10 to 15 minutes.