polymerist.mdtools.lammpstools.lammpseval

For extracting information from LAMMPS input and data files

Attributes

`SUPPRESS_LAMMPS_STDOUT`
`LAMMPS_ENERGY_KW_ALIASES`

`get_lammps_unit_style`(...)	Fetch Pythonic representation of unit styes specified for a LAMMPS input file
`get_lammps_lattice_parameters`(→ dict[str, ...)	Extract the 6 lattice parameters (i.e. 3 lattice vector lengths and 3 inter-vector angles)
`get_lammps_energies`(→ dict[str, openmm.unit.Quantity])	Perform single-point energy evaluation from a LAMMPS input file, respecting the LAMMPS unit style specified in the input

polymerist.mdtools.lammpstools.lammpseval.SUPPRESS_LAMMPS_STDOUT: list[str] = ['-screen', 'none', '-log', 'none']

polymerist.mdtools.lammpstools.lammpseval.LAMMPS_ENERGY_KW_ALIASES: dict[str, str]

polymerist.mdtools.lammpstools.lammpseval.get_lammps_unit_style(lmp_input_path: str, cmdargs: list[str] | None = None) → polymerist.mdtools.lammpstools.unitstyles.LAMMPSUnitStyle[source]: Fetch Pythonic representation of unit styes specified for a LAMMPS input file

polymerist.mdtools.lammpstools.lammpseval.get_lammps_lattice_parameters(lmp_input_path: str, cmdargs: list | None = None, preferred_length_unit: openmm.unit.Unit = None, preferred_angle_unit: openmm.unit.Unit = None) → dict[str, openmm.unit.Quantity][source]: Extract the 6 lattice parameters (i.e. 3 lattice vector lengths and 3 inter-vector angles) specified for the simulation box defined by a LAMMPS input file

polymerist.mdtools.lammpstools.lammpseval.get_lammps_energies(lmp_input_path: str, cmdargs: list | None = None, preferred_energy_unit: openmm.unit.Unit | None = None, energy_kw_remap: dict[str, str] | None = None) → dict[str, openmm.unit.Quantity][source]: Perform single-point energy evaluation from a LAMMPS input file, respecting the LAMMPS unit style specified in the input