from PACMANCharge import pmcharge
pmcharge.predict(cif_file="./Cu-BTC.cif",charge_type="DDEC6",digits=10,atom_type=True,neutral=True,keep_connect=True)
# pmcharge.Energy(cif_file="./Cu-BTC.cif")

# from CifFile import ReadCif
# pacman_mof = ReadCif('Cu-BTC_pacman.cif')
# charge = pacman_mof[pacman_mof.keys()[0]]["_atom_site_charge"]
# mof = ReadCif('Cu-BTC.cif')
# mof.first_block().AddToLoop("_atom_site_type_symbol",{'_atom_site_charge':charge})
# name=test
# with open('mod.cif', 'w') as f:
#     # f.write(mof.WriteOut())
#     f.write("# charges by PACMAN v1.3 (https://github.com/mtap-research/PACMAN-charge/)\n" + f"data_{name}" + str(mof.first_block()))
