/DaRuDE

Davy's Rudimentary Descriptor Extractor

Primary LanguagePython

DaRuDE

Davy's Rudimentary Descriptor Extractor (DaRuDE) is a Python script that extracts 21 quantum mechanical descriptors that are output by the MaPhi descriptor program from Orca output files.

What DaRuDE does

  1. Extract 21 descriptors from Orca output files into a .csv retaining the same order as MaPhi

What DaRuDE doesn't do

  1. Generate initial geometries or input files
  2. Optimise geometries
  3. Check geometry optimisation convergence
  4. Visualise molecular orbitals
  5. Extract descriptors for more than one Orca output file

Orca Input Prerequisites

Orca input files must contain the following code block to calculate the raw data that DaRuDE extracts

%output
	print[P_MOs] true
end
%elprop
    Quadrupole True
end

Dependencies

install requirements

pip install -r requirements.txt

  • cclib
  • regex
  • pandas
  • numpy

To do

  • Make an install script for a Conda environment