Reduce warnings XML options not set in pyxtp
baumeier opened this issue · comments
When running a calculation with pyxtp
from the shell, a ton of output of this kind is generated:
'NoneType' object has no attribute 'text'
archiveA not found
'NoneType' object has no attribute 'text'
archiveB not found
'NoneType' object has no attribute 'text'
dftpackage/charge not found
'NoneType' object has no attribute 'text'
dftpackage/cleanup not found
Basically for each element in the full options list that is not updated by the user.
Hey Bjoern, I can’t reproduce the issue on my laptop. Can you paste the command you used ? It might also be because of a different Python version or the version of the dependencies. Can you specify which Python version you use and the version of lxml and xml2dict ? Thanks !
# Set up a water molecule
from ase.build import molecule
co = molecule('CO')
co.rattle()
# Set up a XTP calculator
from pyxtp import xtp
# change options for the calculations
calc = xtp()
calc.options.dftpackage.functional = 'XC_HYB_GGA_XC_PBEH'
calc.options.dftpackage.basisset = 'def2-svp'
calc.options.dftpackage.auxbasisset = 'aux-def2-svp'
calc.options.logging_file = 'crap.log'
# specify the wich forces we want to use
calc.select_force(energy='singlets', level=0, dynamic=False)
# attach the calculator
co.calc = calc
# compute the energy terms
from ase.optimize import QuasiNewton
from ase.io import write
dyn = QuasiNewton(co, trajectory='test.traj')
dyn.run(fmax=0.01)
write('final.xyz', atoms)
and then just
python3 opt.py
- python version
3.11.3
- lxml version
4.9.2
- xmltodict version
0.13.0
Thanks ! I get the same output now. I'll look into it asap and make a PR
fixed in #1074