asimtools.asimmodules package

• asimtools.asimmodules.active_learning package
  • asimtools.asimmodules.active_learning.ase_md module
    • ase_md()
    • langevin_nvt()
    • npt()
    • plot_thermo()
  • asimtools.asimmodules.active_learning.compute_deviation module
    • compute_deviation()
  • asimtools.asimmodules.active_learning.direct_sample module
    • direct_sample()
    • plot_PCAfeature_coverage()
  • asimtools.asimmodules.active_learning.select_images module
    • select_images()
  • Module contents
• asimtools.asimmodules.ase_md package
  • asimtools.asimmodules.ase_md.ase_md module
    • ase_md()
    • langevin_nvt()
    • npt()
    • plot_thermo()
  • Module contents
• asimtools.asimmodules.benchmarking package
  • asimtools.asimmodules.benchmarking.parity module
    • calc_parity_data()
    • parity()
    • rmse()
  • Module contents
• asimtools.asimmodules.data package
  • asimtools.asimmodules.data.collect_images module
    • collect_images()
  • Module contents
• asimtools.asimmodules.elastic_constants package
  • asimtools.asimmodules.elastic_constants.cubic_energy_expansion module
    • cubic_energy_expansion()
    • get_strained_atoms()
  • Module contents
• asimtools.asimmodules.eos package
  • asimtools.asimmodules.eos.postprocess module
    • postprocess()
  • Module contents
• asimtools.asimmodules.geometry_optimization package
  • asimtools.asimmodules.geometry_optimization.ase_cubic_eos_optimization module
    • ase_cubic_eos_optimization()
  • asimtools.asimmodules.geometry_optimization.atom_relax module
    • atom_relax()
  • asimtools.asimmodules.geometry_optimization.cell_relax module
    • cell_relax()
  • asimtools.asimmodules.geometry_optimization.optimize module
    • optimize()
  • asimtools.asimmodules.geometry_optimization.symmetric_cell_relax module
    • symmetric_cell_relax()
  • Module contents
• asimtools.asimmodules.lammps package
  • asimtools.asimmodules.lammps.lammps module
    • lammps()
  • Module contents
• asimtools.asimmodules.mace package
  • asimtools.asimmodules.mace.train_mace module
    • train_mace()
  • Module contents
• asimtools.asimmodules.phonons package
  • asimtools.asimmodules.phonons.ase_phonons module
    • ase_phonons()
  • Module contents
• asimtools.asimmodules.phonopy package
  • asimtools.asimmodules.phonopy.forces module
    • forces()
  • asimtools.asimmodules.phonopy.full_qha module
    • full_qha()
  • asimtools.asimmodules.phonopy.generate_phonopy_displacements module
    • generate_phonopy_displacements()
  • asimtools.asimmodules.phonopy.phonon_bands_and_dos module
    • phonon_bands_and_dos()
  • asimtools.asimmodules.phonopy.phonon_bands_and_dos_from_forces module
    • phonon_bands_and_dos_from_forces()
  • asimtools.asimmodules.phonopy.qha_properties module
    • qha_properties()
  • asimtools.asimmodules.phonopy.read_force_constants module
    • generate_phonopy_displacements()
  • asimtools.asimmodules.phonopy.thermal_properties module
    • thermal_properties()
  • Module contents
• asimtools.asimmodules.surface_energies package
  • asimtools.asimmodules.surface_energies.surface_energies module
    • get_surface_energy()
    • surface_energies()
  • Module contents
• asimtools.asimmodules.transformations package
  • asimtools.asimmodules.transformations.scale_unit_cells module
    • apply_scale()
    • scale_unit_cells()
  • Module contents
• asimtools.asimmodules.vacancy_formation_energy package
  • asimtools.asimmodules.vacancy_formation_energy.vacancy_formation_energy module
    • vacancy_formation_energy()
  • Module contents
• asimtools.asimmodules.vasp package
  • asimtools.asimmodules.vasp.vasp module
    • execute_vasp_run_command()
    • vasp()
  • Module contents
• asimtools.asimmodules.workflows package
  • asimtools.asimmodules.workflows.calc_array module
    • calc_array()
  • asimtools.asimmodules.workflows.chained module
    • chained()
  • asimtools.asimmodules.workflows.distributed module
    • distributed()
  • asimtools.asimmodules.workflows.image_array module
    • image_array()
  • asimtools.asimmodules.workflows.iterative module
    • iterative()
  • asimtools.asimmodules.workflows.sim_array module
    • sim_array()
  • asimtools.asimmodules.workflows.update_dependencies module
    • update_dependencies()
  • asimtools.asimmodules.workflows.utils module
    • prepare_array_vals()
  • Module contents

asimtools.asimmodules.do_nothing module

asimmodule for unit tests and debugging, does nothing for specified duration, mostly used for tests

asimtools.asimmodules.do_nothing.do_nothing(duration: int | None = 5) → Dict

Sleep for the specified duration

Parameters:

duration (int, optional) – time in seconds, defaults to 60

Returns:

Dictionary with duration slept for

Return type:

Dict

asimtools.asimmodules.singlepoint module

Calculates single point energy

Author: mkphuthi@github.com

asimtools.asimmodules.singlepoint.singlepoint(calculator: Dict, image: Dict, properties: Tuple[str] = ('energy', 'forces'), prefix: str | None = None) → Dict

Evaluates the properties of a single image, currently implemented properties are energy, forces and stress

Parameters:

• calculator (Dict) – Calculator specification with either a calc_id key to look up from the global calc_input or a calc_params key to use directly, see asimtools.calculators.load_calc()

• image (Dict) – Image specification, see asimtools.utils.get_atoms()

• properties (Tuple[str], optional) – properties to evaluate, defaults to (‘energy’, ‘forces’)

Returns:

Dictionary of results

Return type:

Dict

Module contents