pwtools.parse.CpmdSCFOutputFile.get_natoms

CpmdSCFOutputFile.get_natoms()

Number of atoms. Apparently only printed as “NUMBER OF ATOMS …” in the SCF case, not in MD. So we use “grep -c” on the GEOMETRY file, which has natoms lines (normally) and 6 colunms. Sometimes (so far seen in variable cell calcs) there are some additional lines w/ 3 columns, which we skip.