mispr.lammps package¶

Subpackages¶

Submodules¶

mispr.lammps.database module¶

Define classes for handling mongodb interactions.

class mispr.lammps.database.LammpsSysDb(host, port=None, name=None, username=None, password=None, uri_mode=False, **kwargs)[source]¶

Bases: object

abstract build_indexes(indexes=None, background=True)[source]¶

delete_force_field(smiles, method, doi=None)[source]¶

classmethod from_db_file(db_file, admin=True)[source]¶

insert_force_field(parameter_dict, method, doi=None, update_duplicates=False, **kwargs)[source]¶

insert_run(lmp_run)[source]¶

insert_system(sys_doc)[source]¶

query_force_fields(query)[source]¶

retrieve_force_field(smiles, method, doi=None)[source]¶

retrieve_run(_id)[source]¶

mispr.lammps.defaults module¶

Module contents¶