Python LammpsSimulation.on_postの例

コード例 #1

ファイル: lmps_min_pos.py プロジェクト: mastricker/pypospack

 def on_post(self, configuration=None):
     self.__get_results_from_lammps_outputfile()
     LammpsSimulation.on_post(self, configuration=configuration)

コード例 #2

print('poscar_filename={}'.format(Ni_structure_definition['filename']))
assert os.path.isfile(Ni_structure_definition['filename'])

Ni_task_configuration = OrderedDict()
Ni_task_configuration['task'] = OrderedDict()
Ni_task_configuration['task']['task_name'] = 'Ni_fcc_unit.E_min_all'
Ni_task_configuration['task']['task_directory'] = 'Ni_fcc_.E_min_all'
Ni_task_configuration['task_type'] = 'min_none'
Ni_task_configuration['potential'] = Ni_eam_potential_definition
Ni_task_configuration['parameters'] = Ni_eam_parameters
Ni_task_configuration['structure'] = Ni_structure_definition

configuration = Ni_task_configuration

task_name = configuration['task']['task_name']
task_directory = configuration['task']['task_directory']
structure_filename = configuration['structure']['filename']
restart = False
fullauto = False

from pypospack.task.lammps import LammpsSimulation
lammps_task = LammpsSimulation(task_name=task_name,
                               task_directory=task_directory,
                               structure_filename=structure_filename)
lammps_task.on_init(configuration)
lammps_task.on_config(configuration)
lammps_task.on_ready(configuration)
lammps_task.on_running(configuration)
lammps_task.on_post(configuration)

コード例 #3

ファイル: lammps_npt_simulation.py プロジェクト: mastricker/pypospack

    def on_post(self, configuration=None):
        self._get_lattice_parameter_from_lattice_out_file(
            filename=os.path.join(self.task_directory, self.lattice_fn),
            supercell=self.supercell)

        LammpsSimulation.on_post(self, configuration=configuration)