Metadata-Version: 2.1
Name: qmctorch
Version: 0.3.2
Summary: Pytorch Implementation of Quantum Monte Carlo
Home-page: https://github.com/NLESC-JCER/QMCTorch
Author: ['Nicolas Renaud', 'Felipe Zapata']
Author-email: n.renaud@esciencecenter.nl
License: Apache Software License 2.0
Keywords: qmctorch
Classifier: Development Status :: 4 - Beta
Classifier: Intended Audience :: Science/Research
Classifier: License :: OSI Approved :: Apache Software License
Classifier: Natural Language :: English
Classifier: Programming Language :: Python :: 3
Classifier: Programming Language :: Python :: 3.8
Classifier: Topic :: Scientific/Engineering :: Chemistry
Description-Content-Type: text/markdown
License-File: LICENSE
License-File: NOTICE
Requires-Dist: matplotlib
Requires-Dist: numpy
Requires-Dist: argparse
Requires-Dist: scipy
Requires-Dist: tqdm
Requires-Dist: torch
Requires-Dist: plams
Requires-Dist: pyscf
Requires-Dist: mendeleev
Requires-Dist: twiggy
Requires-Dist: mpi4py
Provides-Extra: hpc
Requires-Dist: horovod==0.27.0; extra == "hpc"
Provides-Extra: doc
Requires-Dist: recommonmark; extra == "doc"
Requires-Dist: sphinx; extra == "doc"
Requires-Dist: sphinx_rtd_theme; extra == "doc"
Requires-Dist: nbsphinx; extra == "doc"
Provides-Extra: test
Requires-Dist: pytest; extra == "test"
Requires-Dist: pytest-runner; extra == "test"
Requires-Dist: coverage; extra == "test"
Requires-Dist: coveralls; extra == "test"
Requires-Dist: pycodestyle; extra == "test"

# QMCTorch

Pytorch Implementation of Real Space Quantum Monte Carlo Simulations of Molecular Systems

[![PyPI version](https://badge.fury.io/py/qmctorch.svg)](https://badge.fury.io/py/qmctorch)
[![Build Status](https://github.com/NLESC-JCER/QMCTorch/workflows/build/badge.svg)](https://github.com/NLESC-JCER/QMCTorch/actions)
[![Coverage Status](https://coveralls.io/repos/github/NLESC-JCER/QMCTorch/badge.svg?branch=master)](https://coveralls.io/github/NLESC-JCER/QMCTorch?branch=master)
[![Codacy Badge](https://app.codacy.com/project/badge/Grade/1c52407422a7428083968833341b5945)](https://app.codacy.com/gh/NLESC-JCER/QMCTorch/dashboard?utm_source=gh&utm_medium=referral&utm_content=&utm_campaign=Badge_grade)
[![DOI](https://zenodo.org/badge/DOI/10.5281/zenodo.3780094.svg)](https://doi.org/10.5281/zenodo.3780094)

## Installation

Clone the repository and install the code from source or use the Python package manager:

`pip install qmctorch`

## Documentation 
https://qmctorch.readthedocs.io


