gbwParser 0.1.1

A parser for ORCA .gbw format

A simple GBW file parser for ORCA

gbwParser is a convenient Python module for reading .gbw binary file written by ORCA. 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:

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

Please ALWAYS install Latest version.

Update this module if you have installed:

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

Example

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 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/