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When running ml.optimize_geometry(model=mymodel, initial_molecule=initmol) it complaints AttributeError: 'optimize_geometry' object has no attribute 'program'. And when I inspected into simulations.py/optimize_geometry.__init__ I found that:
if program != None:
self.program = program
else:
if "GAUSS_EXEDIR" in os.environ: self.program = 'Gaussian'
else:
try:
import geometric
self.program = 'geometric'
# try:
# import ase
# self.program = 'ASE'
except:
try: import scipy.optimize
except: raise ValueError('please set $GAUSS_EXEDIR or install geometric or install scipy')
# some codes doing nothing to 'self.program'
if self.program.casefold() == 'Gaussian'.casefold(): self.dump_trajectory_interval = 1 # Gaussian optimizer needs traj file to get the optimization trajectory
if self.program.casefold() == 'geometric'.casefold(): self.dump_trajectory_interval = 1
which undoubtedly crashed if program was not provided explicitly and "Gaussian" or "geometric" was not installed.
PS: my version is 3.12.0
The text was updated successfully, but these errors were encountered:
When running
ml.optimize_geometry(model=mymodel, initial_molecule=initmol)
it complaintsAttributeError: 'optimize_geometry' object has no attribute 'program'
. And when I inspected into simulations.py/optimize_geometry.__init__ I found that:which undoubtedly crashed if
program
was not provided explicitly and "Gaussian" or "geometric" was not installed.PS: my version is 3.12.0
The text was updated successfully, but these errors were encountered: