fix errors when using xtb in dftbplus
Recently dftbplus has supported xTB, but it doesn't need skf files.
This PR fixes the following errors:
File "/home/jz748/.local/lib/python3.10/site-packages/ase/calculators/dftb.py", line 283, in write_input
self.write_dftb_in(fd)
File "/home/jz748/.local/lib/python3.10/site-packages/ase/calculators/dftb.py", line 206, in write_dftb_in
l = read_max_angular_momentum(path)
File "/home/jz748/.local/lib/python3.10/site-packages/ase/calculators/dftb.py", line 550, in read_max_angular_momentum
with open(path, 'r') as fd:
FileNotFoundError: [Errno 2] No such file or directory: './H-H.skf'
When using xTB:
from ase.calculators.dftb import Dftb
calc = Dftb(Hamiltonian_='xTB',
Hamiltonian_Method="GFN1-xTB"
)
Edited by Jinzhe Zeng