Now pen and I are planning to develop a library for a Electronic-Structure Informatics named Psikit (Psi4 + RDKit).
Which coding style do you like?
The repository is here.
psikit as a wrapper library?
import psikit import numpy as np from rdkit import Chem psikit.core.set_output_file("out.dat", True) psikit.set_memory('4 GB') psikit.set_num_threads(4) mol = Chem.MolFromSmiles("c1ccccc1") benz = psikit.geometry(mol) scf_e, scf_wfn = psikit.energy("B3LYP/cc-pVDZ", return_wfn=True) HOMO = psikit.get_homo(scf_wfn) LUMO = psikit.get_lumo(scf_wfn) print(HOMO, LUMO, scf_e)
or psikit as a set of util functions library?
import psi4 from psikit import mol2xyz, get_homo, get_lumo import numpy as np from rdkit import Chem psi4.core.set_output_file("out.dat", True) mol = Chem.MolFromSmiles("c1ccccc1") xyz, mol = mol2xyz(mol) psi4.set_memory('4 GB') psi4.set_num_threads(4) benz = psi4.geometry(xyz) scf_e, scf_wfn = psi4.energy("B3LYP/cc-pVDZ", return_wfn=True) HOMO = get_homo(scf_wfn) LUMO = get_lumo(scf_wfn) print(HOMO, LUMO, scf_e)