Metadata-Version: 2.1
Name: deepqmc
Version: 1.0.1
Summary: Deep-learning quantum Monte Carlo for electrons in real space
Author-email: Jan Hermann <jan.hermann@fu-berlin.de>, Zeno Schätzle <zenoone@physik.fu-berlin.de>, Péter Bernát Szabó <peter.bernat.szabo@fu-berlin.de>
License: MIT
Project-URL: repository, https://github.com/deepqmc/deepqmc
Project-URL: documentation, https://deepqmc.github.io
Classifier: Development Status :: 4 - Beta
Classifier: Environment :: Console
Classifier: Environment :: GPU :: NVIDIA CUDA
Classifier: Intended Audience :: Science/Research
Classifier: Operating System :: MacOS :: MacOS X
Classifier: Operating System :: POSIX :: Linux
Classifier: Topic :: Scientific/Engineering :: Artificial Intelligence
Classifier: Topic :: Scientific/Engineering :: Chemistry
Classifier: Topic :: Scientific/Engineering :: Physics
Classifier: Programming Language :: Python :: 3.9
Classifier: Programming Language :: Python :: 3.10
Requires-Python: >=3.9
Description-Content-Type: text/markdown
License-File: LICENSE
Requires-Dist: dm-haiku
Requires-Dist: e3nn-jax
Requires-Dist: h5py
Requires-Dist: hydra-core
Requires-Dist: jax[cuda]
Requires-Dist: jaxtyping
Requires-Dist: kfac-jax
Requires-Dist: pyscf
Requires-Dist: tensorboard
Requires-Dist: pyyaml
Requires-Dist: tqdm
Requires-Dist: uncertainties
Provides-Extra: dev
Requires-Dist: pytest ; extra == 'dev'
Requires-Dist: pytest-regressions ; extra == 'dev'
Requires-Dist: black ; extra == 'dev'
Requires-Dist: flake8 (<6.0.0) ; extra == 'dev'
Requires-Dist: flake8-bugbear ; extra == 'dev'
Requires-Dist: flake8-comprehensions ; extra == 'dev'
Requires-Dist: flake8-quotes ; extra == 'dev'
Requires-Dist: isort ; extra == 'dev'
Requires-Dist: pep8-naming ; extra == 'dev'
Requires-Dist: pydocstyle ; extra == 'dev'

# DeepQMC

![checks](https://img.shields.io/github/actions/workflow/status/deepqmc/deepqmc/tests.yaml?label=tests)
[![coverage](https://img.shields.io/codecov/c/github/deepqmc/deepqmc.svg)](https://codecov.io/gh/deepqmc/deepqmc)
![python](https://img.shields.io/pypi/pyversions/deepqmc.svg)
[![pypi](https://img.shields.io/pypi/v/deepqmc.svg)](https://pypi.org/project/deepqmc/)
[![commits since](https://img.shields.io/github/commits-since/deepqmc/deepqmc/latest.svg)](https://github.com/deepqmc/deepqmc/releases)
[![last commit](https://img.shields.io/github/last-commit/deepqmc/deepqmc.svg)](https://github.com/deepqmc/deepqmc/commits/master)
[![license](https://img.shields.io/github/license/deepqmc/deepqmc.svg)](https://github.com/deepqmc/deepqmc/blob/master/LICENSE)
[![code style](https://img.shields.io/badge/code%20style-black-202020.svg)](https://github.com/ambv/black)
[![doi](https://img.shields.io/badge/doi-10.5281%2Fzenodo.3960826-blue)](http://doi.org/10.5281/zenodo.3960826)

DeepQMC implements variational quantum Monte Carlo for electrons in molecules, using deep neural networks as trial wave functions. The package is based on [JAX](https://github.com/google/jax) and [Haiku](https://github.com/deepmind/dm-haiku). Besides the core functionality, it contains an implementation of the [PauliNet](https://doi.org/ghcm5p) ansatz.

### Installing

Install and update using [Pip](https://pip.pypa.io/en/stable/quickstart/):

```
pip install -U deepqmc -f https://storage.googleapis.com/jax-releases/jax_cuda_releases.html
```

To install DeepQMC from a local Git repository run:

```
git clone https://github.com/deepqmc/deepqmc
cd deepqmc
pip install -e .[dev] -f https://storage.googleapis.com/jax-releases/jax_cuda_releases.html
```

### Documentation and exemplary usage

For further information about the DeepQMC package and tutorials covering the basic usage visit the [documentation](https://deepqmc.github.io).
