.. : This file is part of PyEOM. : : PyEOM is free software: you can redistribute it and/or modify it under : the terms of the GNU General Public License as published by the Free : Software Foundation, either version 3 of the License, or (at your : option) any later version. : : PyEOM is distributed in the hope that it will be useful, but WITHOUT : ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or : FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License : for more details. : : You should have received a copy of the GNU General Public License : along with PyEOM. If not, see http://www.gnu.org/licenses/.

|Python ≥3.6|

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__

_ Sphinx-RTD-Theme

Installation

Make sure compatible versions of NumPy and SciPy are installed.

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

.. code:: shell

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

Then, run the following to install PyEOM via pip:

.. code:: shell

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:

_ Sphinx-RTD-Theme

.. code:: shell

pip install sphinx-rtd-theme

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

.. code:: shell

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_.

.. _PyEOM: http:github.com/gabrielasd/pyeom/ .. _Python: http://docs.python.org/3/ .. _NumPy: http://numpy.org/ .. _SciPy: http://docs.scipy.org/doc/scipy/reference/ .. _Pytest: http://docs.pytest.org/en/latest/ .. _Pip: http://pip.pypa.io/en/stable/ .. _Sphinx: http://sphinx-doc.org/ .. _Sphinx-RTD-Theme: http://sphinx-rtd-theme.readthedocs.io/ .. _here : http://github.com/gabrielasd/pyeom/tree/master/docs/notebooks

.. |Python ≥3.6| image:: http://img.shields.io/badge/python-≥3.6-blue.svg :target: http://docs.python.org/3/