LogParse.py

import re
import json
import parseTools as pt

filename = "LOG.log"
MainDict = {}

with open(filename, "r") as File:
    RawFile = File.read()

#Smaller Section of file, used to find all Population Analysis Values
PopulationRaw = pt.parseFlags(RawFile,"Population analysis using the SCF density","Leave Link  601")

ArgumentList = [
#Population Analysis
['ElectronicState',          PopulationRaw,"The electronic state is","\."],
['OccupiedEigenvalues',      PopulationRaw,"Alpha  occ. eigenvalues --","Alpha virt. eigenvalues --",dict(parseType=pt.cleanList)],
['VirtualEigenvalues ',      PopulationRaw,"Alpha virt. eigenvalues --","Condensed",dict(parseType=pt.cleanList)],
['CondensedAtoms',           PopulationRaw,"Condensed to atoms \(all electrons\):","Mulliken charges:",dict(parseType=pt.parseTable)],
['MullikenCharges',          PopulationRaw,"Mulliken charges:","Sum of Mulliken charges =",dict(parseType=pt.parseTable)],
['MullikenChargesSum',       PopulationRaw,"Sum of Mulliken charges =","\n"],
['DipoleMoment',             PopulationRaw,"Dipole moment[^\n]*:","Quadrupole moment",dict(parseType=pt.multiEquivLine)],
['QuadrupoleMoment',         PopulationRaw,"Quadrupole moment[^\n]*:","Traceless Quadrupole",dict(parseType=pt.multiEquivLine)],
['TracelessQuadrupoleMoment',PopulationRaw,"Traceless Quadrupole moment[^\n]*:","Octapole moment",dict(parseType=pt.multiEquivLine)],
['OctapoleMoment',           PopulationRaw,"Octapole moment[^\n]*:","Hexadecapole moment",dict(parseType=pt.multiEquivLine)],
['HexadecapoleMoment',       PopulationRaw,"Hexadecapole moment[^\n]*:","N-N",dict(parseType=pt.multiEquivLine)],
['N-N',                      PopulationRaw,r'.(?=N-N)','Symmetry',dict(parseType=pt.multiEquivLine)],
#Energy
['E(RHF)',RawFile,"SCF Done:  E\(RHF\) =\s*","\sA.*cycles",dict(reFlags=0)],
["SCF_Other",RawFile,"after.*cycles","Leave Link  502",dict(parseType=pt.multiEquivLine)],
###OptimizedStructure###
###Frequency###
]

for item in ArgumentList:
    args=[]
    kwargs={}
    for sub in item:
        if type(sub) == dict:
            kwargs = sub
        else:
            args.append(sub)
    MainDict.update(pt.dictParse(*args,**kwargs))


#SymmetryEnergies have a unique format
symdict = {}
for symmetry in ['AG','B1G','B2G','B3G']:
    symdict['{}'.format(symmetry)]= pt.equivLine(PopulationRaw,'{}'.format(symmetry))
MainDict['SymmetryEnergy']=symdict

#Basic single line info, should incorporate into main list
MainDict['ElectronicSpatialExtent'] = pt.equivLine(PopulationRaw,"Electronic spatial extent")
MainDict['Charge'] = pt.equivLine(PopulationRaw,"Charge")

#print(json.dumps(MainDict,indent=4))

with open("parsed.json",'w') as File:
    json.dump(MainDict,File, indent=4)