pySupport is a python script for automatically generating computational details from an Orca or Gaussian output file for the Supporting Information (SI) of a scientific journal.
This script is based on the CSIgen repository from wongzit (https://github.com/wongzit/CSIgen.git) who developed a script for Gaussian output files.
The script can be called directly from the command line using Python3 with the ORCA or Gaussian output file as argument. Both .log and .out files are supported.
python3 pySupport.py calculation.out
For the simultaneous processing of multiple files, they can be listed as arguments in a row:
python3 pySupport.py calc1.out calc2.log calc3.out
The build-in menu offers different options of formatting the SI output. You can choose between simple text txt, Excel xlsx, or LaTeX tex by entering a number between 1 and 9:
--- Supporting Information Styles ---
[1] Full (.txt)
[2] Simple (.txt)
[3] Coordinates only (.txt)
[4] Full (.xlsx)
[5] Simple (.xlsx)
[6] Coordinates only (.xlsx)
[7] Full (.tex)
[8] Simple (.tex)
[9] Coordinates only (.tex)
[10] XYZ file (ORCA style)
[11] XYZ File (Gaussian style)
Please enter a number for the SI style:
Note
In case of processing multiple files with Excel output, all files will be combined in a single Excel file named SI_output.xlsx with each calculation output on one separate sheet. Text and LaTeX files will be generated separately.
The Full format style prints file name, basis set, charge and multiplicity, electronic energy as well as the cartesian coordinates. For a frequency calculation imaginary frequencies will be listed additionally.
The Simple format style prints file name, basis set, charge and multiplicity, electronic energy as well as the cartesian coordinates.
The Coordinates only format style will only print file name and cartesian coordinates.
Modes [10] and [11] generate XYZ files from the loaded calculation files in ORCA or Gaussian style, respectively. The difference between those two types is that the ORCA files starts with the number of atoms in the first and a comment in the second line, while Gaussian only uses the atomic coordinates.
The code was tested using Python 3.13.1. For the generation of Excel output files, the library openpyxl 3.1.5 is necessary. All requirements are listed in requirements.txt.
Alexander Krappe – [email protected]
Project link – https://github.com/RubiaLab/pySupport
Distributed under the MIT License. See LICENSE.txt for more information.