When running a calculation with pyxtp from the shell,

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Reduce warnings XML options not set in pyxtp about votca HOT 5 CLOSED

baumeier commented on June 24, 2024

Reduce warnings XML options not set in pyxtp

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Comments (5)

baumeier commented on June 24, 2024

@NicoRenaud

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NicoRenaud commented on June 24, 2024

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 !

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baumeier commented on June 24, 2024

# 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