https://github.com/awhite862/cqcpy

Some useful python functionality for quantum chemistry applications
https://github.com/awhite862/cqcpy

Last synced: about 2 months ago
JSON representation

Some useful python functionality for quantum chemistry applications

• Host: GitHub
• URL: https://github.com/awhite862/cqcpy
• Owner: awhite862
• License: mit
• Created: 2019-01-12T20:25:55.000Z (over 5 years ago)
• Default Branch: master
• Last Pushed: 2023-07-06T22:24:34.000Z (about 1 year ago)
• Last Synced: 2024-06-29T13:32:07.040Z (3 months ago)
• Language: Python
• Size: 624 KB
• Stars: 5
• Watchers: 1
• Forks: 2
• Open Issues: 2
• Metadata Files:
  • Readme: README.md
  • License: LICENSE

Awesome Lists containing this project

README

        
# cqcpy: Some quantum chemistry utilities in python

These utilies exist to provide some generally useful functionality for development

and testing of quantum chemistry code.

[![Tests](https://github.com/awhite862/cqcpy/workflows/Tests/badge.svg)](https://github.com/awhite862/cqcpy/actions/workflows/ci.yml)

[![codecov](https://codecov.io/gh/awhite862/cqcpy/branch/master/graph/badge.svg)](https://codecov.io/gh/awhite862/cqcpy)

[![GitHub license](https://img.shields.io/badge/license-MIT-blue.svg)](https://raw.githubusercontent.com/awhite862/cqcpy/master/LICENSE)

## 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`