asimtools

• asimtools package
  • asimtools.asimmodules package
    • asimtools.asimmodules.active_learning package
      • asimtools.asimmodules.active_learning.ase_md module
      • asimtools.asimmodules.active_learning.compute_deviation module
      • asimtools.asimmodules.active_learning.direct_sample module
      • asimtools.asimmodules.active_learning.select_images module
      • Module contents
    • asimtools.asimmodules.ase_md package
      • asimtools.asimmodules.ase_md.ase_md module
      • Module contents
    • asimtools.asimmodules.benchmarking package
      • asimtools.asimmodules.benchmarking.parity module
      • Module contents
    • asimtools.asimmodules.data package
      • asimtools.asimmodules.data.collect_images module
      • Module contents
    • asimtools.asimmodules.elastic_constants package
      • asimtools.asimmodules.elastic_constants.cubic_energy_expansion module
      • Module contents
    • asimtools.asimmodules.eos package
      • asimtools.asimmodules.eos.postprocess module
      • Module contents
    • asimtools.asimmodules.geometry_optimization package
      • asimtools.asimmodules.geometry_optimization.ase_cubic_eos_optimization module
      • asimtools.asimmodules.geometry_optimization.atom_relax module
      • asimtools.asimmodules.geometry_optimization.cell_relax module
      • asimtools.asimmodules.geometry_optimization.optimize module
      • asimtools.asimmodules.geometry_optimization.symmetric_cell_relax module
      • Module contents
    • asimtools.asimmodules.lammps package
      • asimtools.asimmodules.lammps.lammps module
      • Module contents
    • asimtools.asimmodules.mace package
      • asimtools.asimmodules.mace.train_mace module
      • Module contents
    • asimtools.asimmodules.phonons package
      • asimtools.asimmodules.phonons.ase_phonons module
      • Module contents
    • asimtools.asimmodules.phonopy package
      • asimtools.asimmodules.phonopy.forces module
      • asimtools.asimmodules.phonopy.full_qha module
      • asimtools.asimmodules.phonopy.generate_phonopy_displacements module
      • asimtools.asimmodules.phonopy.phonon_bands_and_dos module
      • asimtools.asimmodules.phonopy.phonon_bands_and_dos_from_forces module
      • asimtools.asimmodules.phonopy.qha_properties module
      • asimtools.asimmodules.phonopy.read_force_constants module
      • asimtools.asimmodules.phonopy.thermal_properties module
      • Module contents
    • asimtools.asimmodules.surface_energies package
      • asimtools.asimmodules.surface_energies.surface_energies module
      • Module contents
    • asimtools.asimmodules.transformations package
      • asimtools.asimmodules.transformations.scale_unit_cells module
      • Module contents
    • asimtools.asimmodules.vacancy_formation_energy package
      • asimtools.asimmodules.vacancy_formation_energy.vacancy_formation_energy module
      • Module contents
    • asimtools.asimmodules.vasp package
      • asimtools.asimmodules.vasp.vasp module
      • Module contents
    • asimtools.asimmodules.workflows package
      • asimtools.asimmodules.workflows.calc_array module
      • asimtools.asimmodules.workflows.chained module
      • asimtools.asimmodules.workflows.distributed module
      • asimtools.asimmodules.workflows.image_array module
      • asimtools.asimmodules.workflows.iterative module
      • asimtools.asimmodules.workflows.sim_array module
      • asimtools.asimmodules.workflows.update_dependencies module
      • asimtools.asimmodules.workflows.utils module
      • Module contents
    • asimtools.asimmodules.do_nothing module
      • do_nothing()
    • asimtools.asimmodules.singlepoint module
      • singlepoint()
    • Module contents
  • asimtools.calculators module
    • load_aqcat()
    • load_ase_calc()
    • load_ase_dftd3()
    • load_calc()
    • load_chgnet()
    • load_dp()
    • load_espresso_profile()
    • load_fairchem_v1()
    • load_fairchem_v2()
    • load_m3gnet()
    • load_mace()
    • load_mace_mp()
    • load_mace_off()
    • load_matgl()
    • load_nequip()
  • asimtools.job module
    • ChainedJob
      • ChainedJob.get_last_output()
      • ChainedJob.submit()
    • DistributedJob
      • DistributedJob.gen_input_files()
      • DistributedJob.submit()
      • DistributedJob.submit_jobs()
      • DistributedJob.submit_sh_array()
      • DistributedJob.submit_slurm_array()
    • Job
      • Job.add_output_files()
      • Job.complete()
      • Job.discard()
      • Job.fail()
      • Job.get_calc_input()
      • Job.get_env_input()
      • Job.get_logger()
      • Job.get_output()
      • Job.get_output_yaml()
      • Job.get_sim_input()
      • Job.get_status()
      • Job.get_workdir()
      • Job.go_to_workdir()
      • Job.leave_workdir()
      • Job.mkworkdir()
      • Job.set_status()
      • Job.set_workdir()
      • Job.start()
      • Job.update_calc_input()
      • Job.update_env_input()
      • Job.update_output()
      • Job.update_sim_input()
    • UnitJob
      • UnitJob.gen_input_files()
      • UnitJob.gen_run_command()
      • UnitJob.submit()
    • check_job_tree_complete()
    • create_unitjob()
    • get_subjobs()
    • load_job_from_directory()
    • load_job_tree()
  • asimtools.utils module
    • change_dict_value()
    • change_dict_values()
    • check_if_slurm_job_is_running()
    • expand_wildcards()
    • find_nth()
    • get_atoms()
    • get_axis_lims()
    • get_calc_input()
    • get_env_input()
    • get_images()
    • get_logger()
    • get_nth_label()
    • get_str_btn()
    • improve_plot()
    • join_names()
    • new_db()
    • parse_slice()
    • read_yaml()
    • repeat_to_n()
    • strip_symbols()
    • write_atoms()
    • write_csv_from_dict()
    • write_yaml()
  • Module contents
    • ChainedJob
      • ChainedJob.get_last_output()
      • ChainedJob.submit()
    • DistributedJob
      • DistributedJob.gen_input_files()
      • DistributedJob.submit()
      • DistributedJob.submit_jobs()
      • DistributedJob.submit_sh_array()
      • DistributedJob.submit_slurm_array()
    • Job
      • Job.add_output_files()
      • Job.complete()
      • Job.discard()
      • Job.fail()
      • Job.get_calc_input()
      • Job.get_env_input()
      • Job.get_logger()
      • Job.get_output()
      • Job.get_output_yaml()
      • Job.get_sim_input()
      • Job.get_status()
      • Job.get_workdir()
      • Job.go_to_workdir()
      • Job.leave_workdir()
      • Job.mkworkdir()
      • Job.set_status()
      • Job.set_workdir()
      • Job.start()
      • Job.update_calc_input()
      • Job.update_env_input()
      • Job.update_output()
      • Job.update_sim_input()
    • UnitJob
      • UnitJob.gen_input_files()
      • UnitJob.gen_run_command()
      • UnitJob.submit()
    • change_dict_value()
    • change_dict_values()
    • expand_wildcards()
    • get_atoms()
    • get_images()
    • get_str_btn()
    • join_names()
    • load_calc()
    • read_yaml()
    • repeat_to_n()
    • write_atoms()
    • write_yaml()