A series of Python3 script to lower the barrier of computing and simulating molecular and material systems.
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def orca(job,method,nproc,geom,charge,mult,scalfreq,temperature,pressure,nroots,tda,solvent,constraints,qmatoms,totalcharge,totalmult,qm2method,qm2basis,activeatoms,hessfile,disp,aim,product,ts,irciter, printlevel, inithess,grid, finalgrid,maxiter):
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if 'opt' in job or 'Opt' in job or 'OPT' in job and not 'ts' in job:
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method += ' opt'
if 'freq' in job and ('XTB2' in method or 'XTB' in method):
method += ' Numfreq'
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if 'irc' in job:
method += ' IRC'
if 'ts' in job and 'neb' not in job:
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method += ' OptTS'
if 'neb-ts' in job:
method += ' NEB-TS'
if 'neb' in job and 'ts' not in job:
method += ' NEB'
if 'neb-ci' in job:
method += ' NEB-CI'
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if 'freq' in job and ('XTB2' not in method and 'XTB' not in method and 'XTBFF' not in method):
method += ' freq'
if disp != 'None':
method += ' {}'.format(disp)
if aim == 'true' or aim == 'True' or aim == 'TRUE':
method += ' AIM'
if solvent != 'none' and ('XTB2' in method or 'XTB' in method or 'XTBFF' in method):
method += ' ALPB({})'.format(solvent)
if solvent != 'none' and ('XTB2' not in method and 'XTB' not in method and 'XTBFF' not in method):
method += ' CPCM({})'.format(solvent)
with open('cmmd.in','w') as f:
print("#CMMDE generated Orca input file", file=f)
print("!{}".format(method), file=f)
print("""%pal
nprocs {}
end""".format(nproc),file=f)
if 'opt' in job:
print("""%geom
maxiter {}
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end""".format(maxiter),file=f)
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if qmatoms != 'None':
print("""%qmmm
QMAtoms {{ {} }} end
Charge_Total {}
Mult_Total {}""".format(qmatoms,totalcharge,totalmult),file=f)
if qm2method != 'None':
print(""" QM2CUSTOMMETHOD "{}"
QM2CUSTOMBASIS "{}" """.format(qm2method,qm2basis),file=f)
if activeatoms != 'None':
print("ActiveAtoms {} end".format(activeatoms))
print("end",file=f)
if constraints != 'None':
print("%geom", file=f)
print("Constraints",file=f)
for i in constraints.split(','):
print("""{{ {} }}""".format(i),file=f)
print("end",file=f)
print("end",file=f)
if hessfile != 'None':
print("""%geom
MaxIter {}
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InHess Read
InHessName "{}"
end""".format(maxiter,hessfile),file=f)
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# Baris koordinat atom
print("""
*xyzfile {} {} {}
""".format(charge,mult,geom)
, file=f)
if 'freq' in job:
print("""%freq
scalfreq {}
Temp {}
Pressure {}
end""".format(scalfreq,temperature,pressure),file=f)
if 'td' in job:
print("""%tddft
nroots {}
tda {}
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end""".format(nroots,tda),file=f)
if 'neb' in job:
print("""%geom
maxiter {}
end""".format(maxiter),file=f)
print("""%NEB
neb_end_xyzfile "{}" """.format(product),file=f)
if ts != 'None':
print(""" neb_ts_xyzfile "{}"
end""".format(ts),file=f)
else:
print("end",file=f)
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if 'irc' in job:
print("""%irc
MaxIter {}
PrintLevel {}
InitHess {}
Hess_filename "{}"
end
%method
Grid {}
FinalGrid {}
end
""".format(irciter, printlevel, inithess, hessfile, grid, finalgrid),file=f)
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return