Metadata-Version: 2.1
Name: pyscf-dispersion
Version: 1.1.0
Summary: DFTD3 and DFTD4 interfaces
Author-email: Qiming Sun <osirpt.sun@gmail.com>
Maintainer-email: Qiming Sun <osirpt.sun@gmail.com>
License: Apache-2.0
Project-URL: Homepage, http://www.pyscf.org
Project-URL: Repository, https://github.com/pyscf/dftd3-builder
Project-URL: Documentation, http://www.pyscf.org
Classifier: Development Status :: 4 - Beta
Classifier: Intended Audience :: Science/Research
Classifier: Intended Audience :: Developers
Classifier: License :: OSI Approved :: Apache Software License
Classifier: Programming Language :: C
Classifier: Programming Language :: Python
Classifier: Programming Language :: Python :: 3.8
Classifier: Programming Language :: Python :: 3.9
Classifier: Programming Language :: Python :: 3.10
Classifier: Programming Language :: Python :: 3.11
Classifier: Programming Language :: Python :: 3.12
Classifier: Topic :: Software Development
Classifier: Topic :: Scientific/Engineering
Classifier: Operating System :: POSIX
Classifier: Operating System :: Unix
Classifier: Operating System :: MacOS
Description-Content-Type: text/markdown
License-File: LICENSE
Requires-Dist: pyscf

This repo repackges the DFT-D3 (https://github.com/dftd3/simple-dftd3) and
DFT-D4 (https://github.com/dftd4/dftd4) for PySCF. OpenMP for the two packages
are disabled in this repo due to its potential conflicts to PyTorch.
This is the main difference to the multi-threading versions of dftd3 and dftd4
released on PyPI.

```
pip install pyscf-dispersion
```

If PyTorch is not used in your program, you can still install the
multi-threading releases through `pip install dftd3 dftd4`
