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)