A fixed molecular charge for the molecule generation.#73

Merged

jonathan-schoeps merged 17 commits intogrimme-lab:mainfrom jonathan-schoeps:dev/fixed_charge

Nov 15, 2024

+365-41

Commits on Oct 25, 2024

A new function to set a fixed charge value
jonathan-schoeps
committed

Commits on Oct 30, 2024

Commits on Oct 31, 2024

Fixed charge and element composition works test have to be added
jonathan-schoeps
committed

Commits on Nov 6, 2024

More modular fixed charge routine
jonathan-schoeps
committed

Commits on Nov 8, 2024

Commits on Nov 11, 2024

more convenient function name
jonathan-schoeps
committed

Commits on Nov 15, 2024