Magand

Magand simple Molpro output parser to csv files

Requirements:

Python 3.0+

Usage:

Configure your options in config.json file and/or use optional parameters in run arguments
Run: python magand.py
Optional parameters:
-i [--ifile=] input file from Molpro. Default value: read from config.json
-o [--ofolder=] output folder with parsed results. Default value: read from config.json
-c [--configtype=] config type used from config.json. Default value: default

Features:

Magand parser can extract results to csv file of:

• Spin-Orbit Matrix
• Spin-Orbit Matrixblock
• Eigenvectors
• Composition of spin-orbit eigenvectors
• Expectation values DMX
• Expectation values DMY
• Expectation values DMZ

Can group results to one file of matrix results or to separate rvec files
Can use multiple configurations in one file

TODO:

• Extract result of one element

License:

GNU GENERAL PUBLIC LICENSE
Feel free to use and modify