RMG GUI

Originally written by Wenchang Lu at NCSU in Python 2.

In June 2023 updated to Python 3, including some re-writes and fixes, by Jackson Burns at MIT.

Requirements

conda for managing a virtual environment, and then:

• Python 3.7 (other minor releases may work)
• pymol, installed via conda with conda install -c conda-forge pymol-open-source
• PyQt5, which will come bundled with the above (but if things go wrong, can be installed via pip with pip install PyQt5)
• optional: PyCifRW for reading and writing crystallographic information files (untested)

Usage

From within this directory (the presence of the input file is needed):

python RMG_GUI.py

Navigate to the Configuration tab and click Browse... to load your molecular coordinates file in an accepted format (xyz or cif), and then use the rest of the GUI to configure your run options for RMG.

Click Save on the top panel to write the input file to the directory selected by .... By default, this will overwrite the provided example input file, so I recommend selecting a directory other than RMG_GUI.

Customization

Set the default prefix and suffix for pseudopotentials in Species.py.

Set _NCSMURG_ADDON_PATH in IOControl.py, Misc.py, Setup.py, and Mdscf.py if you have any local add-ons.

Disclaimer: I (Jackson) don't know what (if anything) the above does.

Notes

RMG_GUI.py is very picky about spacing in the input file. It will only read and write input files with:

• no spaces in around =
• multi-line inputs (namely pseudopotential, atomic_orbital_files, and atoms) should be formatted like this:

pseudopotential="
 C    ../C.pp
"
atomic_orbital_files="
 C    ../C-atom/Wave/wave 
"
atoms="
 C     0.000000000000e+00    0.000000000000e+00    0.000000000000e+00      1
...
 C     1.681856921219e+00    5.045570763658e+00    5.045570763658e+00      1
"