def make_atom():
# Simple test for atoms
# creat input
write_pyfodmc_atoms(sys='Kr')
# Fortran call
output_mode = ['NRLMOL', 'PyFLOSIC'][0]
output_name = ['', 'Kr_FODs.xyz'][1]
pyfodmc.get_guess(output_mode, output_name)
from fodMC.pyfodmc import pyfodmc
from fodMC.pyfodmc.mol2fodmc import mol2fodmc
import time
molecule = 'C2H4'
mol2fodmc(molecule+'.mol')
t1 = time.time()
pyfodmc.get_guess(molecule)
#pyfodmc.get_guess()
t2 = time.time()
print('fodMC FOD generation for {}: {} s'.format(molecule,t2-t1))
from fodMC.pyfodmc import pyfodmc pyfodmc.write_pyfodmc_atoms(sys='Ne') output_mode = ['NRLMOL','PyFLOSIC'][1] output_name = ['', 'Ne.xyz'][1] pyfodmc.get_guess(output_mode,output_name)