:py:mod:`aiida_lammps.parsers.inputfile` ======================================== .. py:module:: aiida_lammps.parsers.inputfile .. autodoc2-docstring:: aiida_lammps.parsers.inputfile :allowtitles: Module Contents --------------- Functions ~~~~~~~~~ .. list-table:: :class: autosummary longtable :align: left * - :py:obj:`generate_input_file ` - .. autodoc2-docstring:: aiida_lammps.parsers.inputfile.generate_input_file :summary: * - :py:obj:`write_control_block ` - .. autodoc2-docstring:: aiida_lammps.parsers.inputfile.write_control_block :summary: * - :py:obj:`write_potential_block ` - .. autodoc2-docstring:: aiida_lammps.parsers.inputfile.write_potential_block :summary: * - :py:obj:`write_structure_block ` - .. autodoc2-docstring:: aiida_lammps.parsers.inputfile.write_structure_block :summary: * - :py:obj:`write_minimize_block ` - .. autodoc2-docstring:: aiida_lammps.parsers.inputfile.write_minimize_block :summary: * - :py:obj:`write_md_block ` - .. autodoc2-docstring:: aiida_lammps.parsers.inputfile.write_md_block :summary: * - :py:obj:`write_final_variables_block ` - .. autodoc2-docstring:: aiida_lammps.parsers.inputfile.write_final_variables_block :summary: * - :py:obj:`generate_velocity_string ` - .. autodoc2-docstring:: aiida_lammps.parsers.inputfile.generate_velocity_string :summary: * - :py:obj:`generate_velocity_options ` - .. autodoc2-docstring:: aiida_lammps.parsers.inputfile.generate_velocity_options :summary: * - :py:obj:`generate_integration_options ` - .. autodoc2-docstring:: aiida_lammps.parsers.inputfile.generate_integration_options :summary: * - :py:obj:`write_fix_block ` - .. autodoc2-docstring:: aiida_lammps.parsers.inputfile.write_fix_block :summary: * - :py:obj:`write_compute_block ` - .. autodoc2-docstring:: aiida_lammps.parsers.inputfile.write_compute_block :summary: * - :py:obj:`write_dump_block ` - .. autodoc2-docstring:: aiida_lammps.parsers.inputfile.write_dump_block :summary: * - :py:obj:`write_thermo_block ` - .. autodoc2-docstring:: aiida_lammps.parsers.inputfile.write_thermo_block :summary: * - :py:obj:`write_restart_block ` - .. autodoc2-docstring:: aiida_lammps.parsers.inputfile.write_restart_block :summary: * - :py:obj:`write_read_restart_block ` - .. autodoc2-docstring:: aiida_lammps.parsers.inputfile.write_read_restart_block :summary: * - :py:obj:`generate_printing_string ` - .. autodoc2-docstring:: aiida_lammps.parsers.inputfile.generate_printing_string :summary: * - :py:obj:`generate_id_tag ` - .. autodoc2-docstring:: aiida_lammps.parsers.inputfile.generate_id_tag :summary: * - :py:obj:`join_keywords ` - .. autodoc2-docstring:: aiida_lammps.parsers.inputfile.join_keywords :summary: API ~~~ .. py:function:: generate_input_file(parameters: dict[str, typing.Any], potential: aiida_lammps.data.potential.LammpsPotentialData, structure: aiida.orm.StructureData, trajectory_filename: str = 'aiida_lammps.trajectory.dump', restart_filename: str = 'lammps.restart', potential_filename: str = 'potential.dat', structure_filename: str = 'structure.dat', variables_filename: str = 'aiida_lammps.yaml', read_restart_filename: typing.Optional[str] = None) -> str :canonical: aiida_lammps.parsers.inputfile.generate_input_file .. autodoc2-docstring:: aiida_lammps.parsers.inputfile.generate_input_file .. py:function:: write_control_block(parameters_control: dict[str, typing.Any]) -> str :canonical: aiida_lammps.parsers.inputfile.write_control_block .. autodoc2-docstring:: aiida_lammps.parsers.inputfile.write_control_block .. py:function:: write_potential_block(potential: aiida_lammps.data.potential.LammpsPotentialData, structure: aiida.orm.StructureData, parameters_potential: dict[str, typing.Any], potential_file: str) -> str :canonical: aiida_lammps.parsers.inputfile.write_potential_block .. autodoc2-docstring:: aiida_lammps.parsers.inputfile.write_potential_block .. py:function:: write_structure_block(parameters_structure: dict[str, typing.Any], structure: aiida.orm.StructureData, structure_filename: str) -> tuple[str, list[str]] :canonical: aiida_lammps.parsers.inputfile.write_structure_block .. autodoc2-docstring:: aiida_lammps.parsers.inputfile.write_structure_block .. py:function:: write_minimize_block(parameters_minimize: dict[str, typing.Union[str, float, int]]) -> str :canonical: aiida_lammps.parsers.inputfile.write_minimize_block .. autodoc2-docstring:: aiida_lammps.parsers.inputfile.write_minimize_block .. py:function:: write_md_block(parameters_md: dict[str, typing.Any]) -> str :canonical: aiida_lammps.parsers.inputfile.write_md_block .. autodoc2-docstring:: aiida_lammps.parsers.inputfile.write_md_block .. py:function:: write_final_variables_block(fixed_thermo: list[str], final_file: str = 'aiida_lammps.yaml') -> str :canonical: aiida_lammps.parsers.inputfile.write_final_variables_block .. autodoc2-docstring:: aiida_lammps.parsers.inputfile.write_final_variables_block .. py:function:: generate_velocity_string(parameters_velocity: list[dict[str, typing.Any]]) -> str :canonical: aiida_lammps.parsers.inputfile.generate_velocity_string .. autodoc2-docstring:: aiida_lammps.parsers.inputfile.generate_velocity_string .. py:function:: generate_velocity_options(options_velocity: dict[str, typing.Any]) -> str :canonical: aiida_lammps.parsers.inputfile.generate_velocity_options .. autodoc2-docstring:: aiida_lammps.parsers.inputfile.generate_velocity_options .. py:function:: generate_integration_options(style: str, integration_parameters: dict[str, typing.Any]) -> str :canonical: aiida_lammps.parsers.inputfile.generate_integration_options .. autodoc2-docstring:: aiida_lammps.parsers.inputfile.generate_integration_options .. py:function:: write_fix_block(parameters_fix: dict[str, typing.Any], group_names: typing.Optional[list[str]] = None) -> str :canonical: aiida_lammps.parsers.inputfile.write_fix_block .. autodoc2-docstring:: aiida_lammps.parsers.inputfile.write_fix_block .. py:function:: write_compute_block(parameters_compute: dict[str, typing.Any], group_names: typing.Optional[list[str]] = None) -> str :canonical: aiida_lammps.parsers.inputfile.write_compute_block .. autodoc2-docstring:: aiida_lammps.parsers.inputfile.write_compute_block .. py:function:: write_dump_block(parameters_dump: dict[str, typing.Any], trajectory_filename: str, atom_style: str, kind_symbols: list[str], parameters_compute: typing.Optional[dict[str, typing.Any]] = None) -> str :canonical: aiida_lammps.parsers.inputfile.write_dump_block .. autodoc2-docstring:: aiida_lammps.parsers.inputfile.write_dump_block .. py:function:: write_thermo_block(parameters_thermo: dict[str, typing.Any], parameters_compute: typing.Optional[dict[str, typing.Any]] = None) -> tuple[str, list[str]] :canonical: aiida_lammps.parsers.inputfile.write_thermo_block .. autodoc2-docstring:: aiida_lammps.parsers.inputfile.write_thermo_block .. py:function:: write_restart_block(parameters_restart: dict[str, typing.Any], restart_filename: str, max_number_steps: int) -> dict[str, typing.Any] :canonical: aiida_lammps.parsers.inputfile.write_restart_block .. autodoc2-docstring:: aiida_lammps.parsers.inputfile.write_restart_block .. py:function:: write_read_restart_block(restart_filename: str) -> str :canonical: aiida_lammps.parsers.inputfile.write_read_restart_block .. autodoc2-docstring:: aiida_lammps.parsers.inputfile.write_read_restart_block .. py:function:: generate_printing_string(name: str, group: str, calculation_type: str) -> str :canonical: aiida_lammps.parsers.inputfile.generate_printing_string .. autodoc2-docstring:: aiida_lammps.parsers.inputfile.generate_printing_string .. py:function:: generate_id_tag(name: str, group: str) -> str :canonical: aiida_lammps.parsers.inputfile.generate_id_tag .. autodoc2-docstring:: aiida_lammps.parsers.inputfile.generate_id_tag .. py:function:: join_keywords(value: list[typing.Any]) -> str :canonical: aiida_lammps.parsers.inputfile.join_keywords .. autodoc2-docstring:: aiida_lammps.parsers.inputfile.join_keywords