polymerist.mdtools.lammpstools.lammpseval
=========================================

.. py:module:: polymerist.mdtools.lammpstools.lammpseval

.. autoapi-nested-parse::

   For extracting information from LAMMPS input and data files



Attributes
----------

.. autoapisummary::

   polymerist.mdtools.lammpstools.lammpseval.SUPPRESS_LAMMPS_STDOUT
   polymerist.mdtools.lammpstools.lammpseval.LAMMPS_ENERGY_KW_ALIASES


Functions
---------

.. autoapisummary::

   polymerist.mdtools.lammpstools.lammpseval.get_lammps_unit_style
   polymerist.mdtools.lammpstools.lammpseval.get_lammps_lattice_parameters
   polymerist.mdtools.lammpstools.lammpseval.get_lammps_energies


Module Contents
---------------

.. py:data:: SUPPRESS_LAMMPS_STDOUT
   :type:  list[str]
   :value: ['-screen', 'none', '-log', 'none']


.. py:data:: LAMMPS_ENERGY_KW_ALIASES
   :type:  dict[str, str]

.. py:function:: get_lammps_unit_style(lmp_input_path: str, cmdargs: Optional[list[str]] = None) -> polymerist.mdtools.lammpstools.unitstyles.LAMMPSUnitStyle

   Fetch Pythonic representation of unit styes specified for a LAMMPS input file


.. py:function:: get_lammps_lattice_parameters(lmp_input_path: str, cmdargs: Optional[list] = None, preferred_length_unit: openmm.unit.Unit = None, preferred_angle_unit: openmm.unit.Unit = None) -> dict[str, openmm.unit.Quantity]

   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


.. py:function:: get_lammps_energies(lmp_input_path: str, cmdargs: Optional[list] = None, preferred_energy_unit: Optional[openmm.unit.Unit] = None, energy_kw_remap: Optional[dict[str, str]] = None) -> dict[str, openmm.unit.Quantity]

   Perform single-point energy evaluation from a LAMMPS input file, respecting the LAMMPS unit style specified in the input