Metadata-Version: 2.4
Name: gbwParser
Version: 0.1.1
Summary: A parser for ORCA .gbw format
Author: YujieLiu
Author-email: 
Classifier: Programming Language :: Python
Classifier: Programming Language :: Python :: 3
Classifier: Programming Language :: C++
Requires-Python: >=3.8
Description-Content-Type: text/markdown
Requires-Dist: numpy
Dynamic: author
Dynamic: classifier
Dynamic: description
Dynamic: description-content-type
Dynamic: requires-dist
Dynamic: requires-python
Dynamic: summary

# A simple GBW file parser for ORCA

`gbwParser` is a convenient Python module for reading `.gbw` binary file written by [ORCA](https://orcaforum.kofo.mpg.de/). It does **NOT** rely on the `ORCA` software/tool and `only` requires pure Python environment.

#  Compatibility

It only works in ORCA **4.1.x/4.2.x/5.0.1/5.0.3/5.0.4/6.0.x/6.1.x**, other version can not be read.

# Feature

* Read basic molecular structure information, such as element, coordinates, total charge and multiplicity. Can write a Gaussian `.gjf` file and `ORCA` style `.molden` file.

*  Read molecular orbital coefficients, orbital energies and occupation

*  Read basis data, such as shell type, number of primitives per shell, exponent, contraction coefficient

*  Read TD-DFT data (Not fully complete yet)

# Install

The module is installed by `pip` method:

```shell
pip install gbwParser -i https://pypi.org/simple
```

Please **ALWAYS** install Latest version.

Update this module if you have installed:

```shell
pip install gbwParser --upgrade -i https://pypi.org/simple
```

# Example
```python
from gbwDecode import GbwReader

# read gbw file
reader = GbwReader('your.gbw')

# write a Gaussian .gjf file and ORCA style .molden file
reader.write_gjf('test.gjf')
reader.write_orca_molden('test.molden')

# get data handle and do more things
data = reader.data

# TODO

```

# Issue
Please report any issue to [Issues](https://github.com/liuyujie714/gbwParserDoc/issues) because I have not tested all the features.


# Cite
If `gbwParser` is utilized in your work, please cite as follows in main text:

> Yujie Liu, gbwParser, Version [xxx](), https://pypi.org/project/gbwParser/

