computational-chemistry-toolbox

generate executable output reader UI

generate .exe file with the below command in the directory with this repo

pip install pyinstaller

(deliberately excluded from spec_file.txt, many installations likely to not use it)

pyinstaller --onefile GaussianOutputReader.py

Dependencies

Use the below command to generate a working environment:

conda create --name --file spec-file.txt

The spec file can be found in the other directory.

Credits and Licensing

Developer: Himaghna Bhattacharjee, Vlachos Research Lab. (www.linkedin.com/in/himaghna-bhattacharjee)

Developer: Jackson Burns, Don Watson Lab. (Personal Site)

TODO

• @JacksonBurns add custom icon to executable and tk window