Metadata-Version: 2.1
Name: trex2champ
Version: 2.1.5
Summary: A package to convert trexio files into various text input files for CHAMP code.
Home-page: https://github.com/neelravi/trex2champ
Author: Ravindra Shinde
Author-email: r.l.shinde@utwente.nl
Keywords: trexio quantum monte carlo champ converter
Classifier: Development Status :: 3 - Alpha
Classifier: Intended Audience :: Science/Research
Classifier: License :: OSI Approved :: MIT License
Classifier: Programming Language :: Python :: 3
Classifier: Programming Language :: Python :: 3.6
Classifier: Programming Language :: Python :: 3.7
Classifier: Programming Language :: Python :: 3.8
Classifier: Programming Language :: Python :: 3.9
Classifier: Programming Language :: Python :: 3.10
Classifier: Operating System :: OS Independent
Classifier: Topic :: Scientific/Engineering
Classifier: Topic :: System :: Distributed Computing
Classifier: Topic :: Database :: Database Engines/Servers
Description-Content-Type: text/markdown
Requires-Dist: trexio (>=1.3.2)
Requires-Dist: resultsFile (>=2.4)


# trex2champ

trex2champ is a tool which allows to read output files of quantum
chemistry codes (GAMESS and trexio files) and write input files for
CHAMP in V3.0 format.

## Installation

You can install  `trex2champ` from PyPI:

    pip install trex2champ

## Usage

You can use trex2champ by running the following command:

```bash
trex2champ \
	--trex 	"filename.trexio" \
	--backend	"HDF5" \
	--basis_prefix  "BFD-aug-cc-pVDZ" \
	--lcao \
	--ecp \
	--sym \
	--geom \
	--basis \
	--det
```

You may also use the `--help` flag to get more information about the available options:

```bash
trex2champ --help
```

## License

trex2champ is distributed under the terms of the MIT license.

## Issues

If you encounter any problems, please report them on the Github issue tracker.

## Author

Dr. Ravindra Shinde
r.l.shinde@utwente.nl



