Metadata-Version: 2.4
Name: pyscfad
Version: 0.1.11
Summary: PySCF with autodiff
Home-page: https://github.com/fishjojo/pyscfad
Author: Xing Zhang
Author-email: zhangxing.nju@gmail.com
License: Apache-2.0
Classifier: Development Status :: 3 - Alpha
Classifier: Topic :: Scientific/Engineering
Classifier: Intended Audience :: Science/Research
Classifier: License :: OSI Approved :: Apache Software License
Classifier: Programming Language :: Python :: 3.11
Classifier: Programming Language :: Python :: 3.12
Classifier: Programming Language :: Python :: 3.13
Requires-Python: >=3.11
Description-Content-Type: text/markdown
License-File: LICENSE
Requires-Dist: numpy>=1.17
Requires-Dist: scipy
Requires-Dist: h5py
Requires-Dist: jax==0.7.0
Requires-Dist: pyscf>=2.3
Requires-Dist: pyscfadlib<=0.1.11,>=0.1.11
Requires-Dist: pyscf-properties
Provides-Extra: cuda12
Requires-Dist: jax[cuda12]==0.7.0; extra == "cuda12"
Requires-Dist: pyscfad-cuda12-plugin[with_cuda]<=0.1.11,>=0.1.11; extra == "cuda12"
Dynamic: author
Dynamic: author-email
Dynamic: classifier
Dynamic: description
Dynamic: description-content-type
Dynamic: home-page
Dynamic: license
Dynamic: license-file
Dynamic: provides-extra
Dynamic: requires-dist
Dynamic: requires-python
Dynamic: summary

<div align="left">
  <img src="https://fishjojo.github.io/pyscfad/_static/pyscfad_logo.svg" height="80px"/>
</div>

PySCF with Auto-differentiation
===============================

[![Build Status](https://github.com/fishjojo/pyscfad/workflows/CI/badge.svg)](https://github.com/fishjojo/pyscfad/actions?query=workflow%3ACI)
[![codecov](https://codecov.io/gh/fishjojo/pyscfad/branch/main/graph/badge.svg?token=NLSWGI0PLE)](https://codecov.io/gh/fishjojo/pyscfad)
[![DOI](https://zenodo.org/badge/DOI/10.5281/zenodo.6960749.svg)](https://doi.org/10.5281/zenodo.6960749)

* [Documentation](https://fishjojo.github.io/pyscfad/index.html)

Installation
------------

* To install the latest release, run:
```
pip install pyscfad
```

* To install the CUDA compatible version, run:
```
pip install pyscfad[cuda12]
```

* To install the development version, run:
```
pip install git+https://github.com/fishjojo/pyscfad.git
```
The dependent C library `pyscfadlib` can be compiled from source following the instruction
[here](https://fishjojo.github.io/pyscfad/getting_started/install.html#installing-pyscfadlib).


`pyscfad` depends on
`numpy`, `scipy`,
`pyscf>=2.3.0`,
`pyscfadlib>=0.1.11`, and
`jax==0.7.0`.

Citing PySCFAD
--------------
The following paper should be cited in publications utilizing the PySCFAD program package:

[Differentiable quantum chemistry with PySCF for molecules and materials at the mean-field level and beyond](https://doi.org/10.1063/5.0118200), 
X. Zhang, G. K.-L. Chan, *J. Chem. Phys.*, **157**, 204801 (2022)
