some adf files fail to parse
Brought to you by:
atenderholt
Menu
▾
▴
#1 some adf files fail to parse
Some ADF files lack orbital occupation information with
the orbital coefficients, so an error message is printed:
Traceback (most recent call last):
File "./main.py", line 336, in calcMPA
coeffsA,coeffsB=self.parser.getCoeffs()
File "/home/adam/pyaomix/adf.py", line 52, in getCoeffs
self.parseCoeffs()
File "/home/adam/pyaomix/adf.py", line 210, in
parseCoeffs
tcoeffs,toccs=self.parseMOSet(file,10,len(self.aos))
File "/home/adam/pyaomix/adf.py", line 294, in parseMOSet
if(infos[i+1]=='1.00'):
IndexError: list index out of range