dp5.dft.GaussianDarwin

Created on Wed Apr 19 15:56:54 2019

@author: ke291

Contains all of the specific code for running Gaussian jobs on Darwin. A lot of code is reused from Gaussian.py. Called by PyDP4.py.

Functions

CheckDarwinQueue(JobIDs, settings)
IsDarwinGComplete(GausJobs, folder, settings)
ReplaceLine(File, LineN, Line)
RunBatchOnDarwin(findex, GausJobs, settings)
RunCalcs(GausJobs, settings)
RunECalcs(Isomers, settings)
RunNMRCalcs(Isomers, settings)
RunOptCalcs(Isomers, settings)
WriteDarwinScripts(GausJobs, settings, scrfolder)
WriteSlurm(GausJobs, settings, scrfolder[, ...])