Index

A

adding_attach() (in module QCflow.fragments)

B

basis_set_test() (in module QCflow.testing_data)

C

cal_EA() (in module QCflow.energy_calculations) cal_gap() (in module QCflow.energy_calculations) cal_HOMO() (in module QCflow.energy_calculations)

cal_IP() (in module QCflow.energy_calculations) cal_LUMO() (in module QCflow.energy_calculations) cal_reorg() (in module QCflow.energy_calculations) combine_structure() (in module QCflow.fragments)

D

data_dic() (in module QCflow.load_gaussian)

E

embed_molecule() (in module QCflow.find_torsion)

extract_data_from_txt() (in module QCflow.energy_calculations)

F

find_min_energy_index() (in module QCflow.torsion_parser) find_planarity() (in module QCflow.torsion_parser) finding_dihedral_opt() (in module QCflow.torsion_parser)

finding_multi_planairty() (in module QCflow.torsion_parser) finding_planairty_psi4() (in module QCflow.torsion_parser) functional_test() (in module QCflow.testing_data)

G

generate_attachment_points() (in module QCflow.fragments) getBond() (in module QCflow.find_torsion) getBondLinkers() (in module QCflow.torsion_parser)

getTorsion() (in module QCflow.find_torsion) getTorsion_one() (in module QCflow.torsion_parser) getTorsion_two() (in module QCflow.torsion_parser)

I

is_job_in_queue() (in module QCflow.slurm)

L

load_data() (in module QCflow.load_gaussian)

load_xyz_from_file() (in module QCflow.write_xTB)

M

make_molecule_dic_from_2_dic() (in module QCflow.fragments) min_angle() (in module QCflow.torsion_parser) module QCflow QCflow.energy_calculations QCflow.find_torsion QCflow.fragments QCflow.load_gaussian QCflow.run_gaussian QCflow.run_psi4 QCflow.run_xTB QCflow.sa_score QCflow.slurm QCflow.testing_data QCflow.torsion_parser QCflow.write_gaussian QCflow.write_psi4 QCflow.write_xTB

O

open_dictionary() (in module QCflow.load_gaussian)

Q

QCflow module QCflow.energy_calculations module QCflow.find_torsion module QCflow.fragments module QCflow.load_gaussian module QCflow.run_gaussian module QCflow.run_psi4 module QCflow.run_xTB module

QCflow.sa_score module QCflow.slurm module QCflow.testing_data module QCflow.torsion_parser module QCflow.write_gaussian module QCflow.write_psi4 module QCflow.write_xTB module

R

rdkit_predict_conf() (in module QCflow.run_gaussian) run_calc() (in module QCflow.run_gaussian)

run_psi4() (in module QCflow.run_psi4) run_xTB() (in module QCflow.run_xTB) run_xtb_optimisation() (in module QCflow.write_xTB)

S

sa_scorer() (in module QCflow.sa_score) save_dictionary() (in module QCflow.load_gaussian) setting_dihedral() (in module QCflow.torsion_parser)

staging_opt() (in module QCflow.run_gaussian) submit_slurm_job() (in module QCflow.slurm) success_test() (in module QCflow.testing_data)

T

torsion_parser() (in module QCflow.torsion_parser)

U

update_conformer_from_xyz() (in module QCflow.torsion_parser)

W

write_gaussian() (in module QCflow.write_gaussian) write_psi4() (in module QCflow.write_psi4) write_psi4_reorg() (in module QCflow.write_psi4)

write_slurm() (in module QCflow.slurm) write_slurm_psi4() (in module QCflow.slurm) write_xTB_psi4() (in module QCflow.write_xTB) write_xTB_psi4_reorg() (in module QCflow.write_xTB)