LICENSE
README.md
pyproject.toml
asimtools/__init__.py
asimtools/_version.py
asimtools/calculators.py
asimtools/job.py
asimtools/utils.py
asimtools.egg-info/PKG-INFO
asimtools.egg-info/SOURCES.txt
asimtools.egg-info/dependency_links.txt
asimtools.egg-info/entry_points.txt
asimtools.egg-info/requires.txt
asimtools.egg-info/top_level.txt
asimtools/asimmodules/__init__.py
asimtools/asimmodules/do_nothing.py
asimtools/asimmodules/singlepoint.py
asimtools/asimmodules/active_learning/__init__.py
asimtools/asimmodules/active_learning/ase_md.py
asimtools/asimmodules/active_learning/compute_deviation.py
asimtools/asimmodules/active_learning/direct_sample.py
asimtools/asimmodules/active_learning/select_images.py
asimtools/asimmodules/ase_md/ase_md.py
asimtools/asimmodules/benchmarking/__init__.py
asimtools/asimmodules/benchmarking/distribution.py
asimtools/asimmodules/benchmarking/parity.py
asimtools/asimmodules/data/__init__.py
asimtools/asimmodules/data/collect_images.py
asimtools/asimmodules/elastic_constants/__init__.py
asimtools/asimmodules/elastic_constants/cubic_energy_expansion.py
asimtools/asimmodules/eos/__init__.py
asimtools/asimmodules/eos/postprocess.py
asimtools/asimmodules/geometry_optimization/__init__.py
asimtools/asimmodules/geometry_optimization/ase_cubic_eos_optimization.py
asimtools/asimmodules/geometry_optimization/atom_relax.py
asimtools/asimmodules/geometry_optimization/cell_relax.py
asimtools/asimmodules/geometry_optimization/optimize.py
asimtools/asimmodules/geometry_optimization/symmetric_cell_relax.py
asimtools/asimmodules/lammps/__init__.py
asimtools/asimmodules/lammps/lammps.py
asimtools/asimmodules/mace/train_mace.py
asimtools/asimmodules/phonons/__init__.py
asimtools/asimmodules/phonons/ase_phonons.py
asimtools/asimmodules/phonopy/__init__.py
asimtools/asimmodules/phonopy/forces.py
asimtools/asimmodules/phonopy/full_qha.py
asimtools/asimmodules/phonopy/generate_phonopy_displacements.py
asimtools/asimmodules/phonopy/phonon_bands_and_dos.py
asimtools/asimmodules/phonopy/phonon_bands_and_dos_from_forces.py
asimtools/asimmodules/phonopy/qha_properties.py
asimtools/asimmodules/phonopy/read_force_constants.py
asimtools/asimmodules/phonopy/thermal_properties.py
asimtools/asimmodules/surface_energies/__init__.py
asimtools/asimmodules/surface_energies/surface_energies.py
asimtools/asimmodules/transformations/__init__.py
asimtools/asimmodules/transformations/scale_unit_cells.py
asimtools/asimmodules/vacancy_formation_energy/__init__.py
asimtools/asimmodules/vacancy_formation_energy/vacancy_formation_energy.py
asimtools/asimmodules/vasp/__init__.py
asimtools/asimmodules/vasp/vasp.py
asimtools/asimmodules/workflows/__init__.py
asimtools/asimmodules/workflows/calc_array.py
asimtools/asimmodules/workflows/chained.py
asimtools/asimmodules/workflows/distributed.py
asimtools/asimmodules/workflows/image_array.py
asimtools/asimmodules/workflows/iterative.py
asimtools/asimmodules/workflows/sim_array.py
asimtools/asimmodules/workflows/update_dependencies.py
asimtools/asimmodules/workflows/utils.py
asimtools/scripts/__init__.py
asimtools/scripts/asim_check.py
asimtools/scripts/asim_execute.py
asimtools/scripts/asim_run.py