From 681d47f2d18730d86a60700ea03a0f2b4a75348a Mon Sep 17 00:00:00 2001 From: Rasha Atwi Date: Thu, 18 Apr 2024 16:47:05 -0400 Subject: [PATCH] Update docstrings for lammps fireworks --- mispr/lammps/fireworks/core.py | 26 ++++++++++++++------------ 1 file changed, 14 insertions(+), 12 deletions(-) diff --git a/mispr/lammps/fireworks/core.py b/mispr/lammps/fireworks/core.py index f006d127..844feea1 100644 --- a/mispr/lammps/fireworks/core.py +++ b/mispr/lammps/fireworks/core.py @@ -142,21 +142,23 @@ def __init__( .. code-block:: python - {"Molecule": pymatgen_molecule, - "Labels": atom_labels, - "Masses": atomtype_masses, - "Nonbond": nonbond_params, - "Bonds": bond_params, - "Angles": angle_params, - "Dihedrals": dihedral_params, - "Impropers": improper_params, - "Improper Topologies": improper_topologies, - "Charges": charges} + { + "Molecule": pymatgen_molecule, + "Labels": atom_labels, + "Masses": atomtype_masses, + "Nonbond": nonbond_params, + "Bonds": bond_params, + "Angles": angle_params, + "Dihedrals": dihedral_params, + "Impropers": improper_params, + "Improper Topologies": improper_topologies, + "Charges": charges + } 5. 'get_from_file': If the input is a json file of the force field - parameters. + parameters. 6. 'get_from_db': If the input is a filter for the database to search - for the force field parameters. + for the force field parameters. label (str, optional): Label for the molecule. This should be unique for each different molecular species in the system. Defaults to an empty