PyEOM

PyEOM is a pure Python library implementing Rowe's Equations-of-Motions (EOM) and the Extended Random Phase Approximation (ERPA) ab-initio quantum chemistry methods.

To use PyEOM, you need only provide the following as input, in the form of NumPy arrays:

• one- and two- particle molecular integrals
• one- and two- particle reduced density matrices

PyEOM is distributed under the GNU General Public License version 3 (GPLv3).

See http://www.gnu.org/licenses/ for more information.

Dependencies

The following programs/libraries are required to run PyEOM:

• Python (≥3.6)
• NumPy (≥1.13)
• SciPy (≥1.0)
• Pytest (optional: to run tests)
• Pip (optional: to install PyEOM)

The following programs/libraries are required to build the PyEOM documentation:

• Sphinx (≥ 3.5)
• Read the Docs Sphinx Theme

Installation

Make sure compatible versions of NumPy and SciPy are installed.

Run the following in your shell to download PyEOM via git:

git clone https://github.com/gabrielasd/pyeom.git && cd pyeom

Then, run the following to install PyEOM via pip:

pip install -e .

Building Documentation

Make sure a compatible version of Sphinx is installed.

Run the following in your shell to install the Read the Docs Sphinx Theme via pip:

pip install sphinx-rtd-theme

Then, after installing PyEOM, run the following to build the HTML documentation:

cd docs && make html

Notebooks

To illustrate how to use PyEOM, we provide a set of Jupyter notebooks under the docs/notebooks folder. You can access the notebooks folder here.