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Openbabel incompatibility

# import openbabel as ob
from openbabel import openbabel as ob

# symbol1 = ob.OBElementTable().GetSymbol(atom.GetAtomicNum())
symbol1 = element_dict[atom.GetAtomicNum()]
  • Requires element_dict, as defined in file element_dict

Fortran linking of shared object files

  • Copied all the required functions/subroutines into final.f90 and get_all_torsions_mod.f90 to avoid linking errors when compiling with f2py

Relative imports

  • Removed precomplex_generator specification for relative imports from working directory:
# from precomplex_generator.tools import file_read_dict
from tools import file_read_dict

Misc

# from StructureGeneration.symmetry_tools import * -> Unresolved input within try-except block
  • Esterification_Cl still making problems -> Some pymatgen error. First precomplex built, though...
  • Same error with Bischler-Napieralski, as well as Ester-Hydrolysis