cqcpy: Some quantum chemistry utilities in python

These utilies exist to provide some generally useful functionality for development and testing of quantum chemistry code.

Prerequisites

numpy
pyscf (optional)

Features

coupled cluster energy and amplitude equations
functions/classes for storing and manipulating determinant strings
compute Fermi-Dirac occupations and related quantities
convenience functions for getting integrals from pyscf in various formats
classes/functions for storing and transforming some commonly found tensor structures
functions to generate random tensors useful for various tests

Caveats

These routines are not designed for efficiency
Test coverage varies, so use at your own risk!

Tests

Tests can be run in any of the following ways:

Individually from the cqcpy/tests subdirectory
All at once by running python test_suites.py from cqcpy/tests
All at once by running python test.py