Coverage report: 100%

Files Functions Classes

coverage.py v7.13.1, created at 2026-01-15 13:48 +0000

      Statements   Branches   Total
File function   coverage statements missing excluded   coverage branches partial   coverage
calorine / __init__.py (no function)   100% 1 0 0   100% 0 0   100%
calorine / calculators / __init__.py (no function)   100% 3 0 0   100% 0 0   100%
calorine / calculators / cpunep.py CPUNEP.__init__   100% 21 0 0   100% 12 0   100%
calorine / calculators / cpunep.py CPUNEP.__str__   100% 5 0 1   100% 0 0   100%
calorine / calculators / cpunep.py CPUNEP.__str__.indent   100% 2 0 0   100% 0 0   100%
calorine / calculators / cpunep.py CPUNEP._setup_nepy   100% 14 0 2   100% 4 0   100%
calorine / calculators / cpunep.py CPUNEP.set_atoms   100% 6 0 0   100% 2 0   100%
calorine / calculators / cpunep.py CPUNEP._update_symbols   100% 2 0 0   100% 0 0   100%
calorine / calculators / cpunep.py CPUNEP._update_masses   100% 2 0 0   100% 0 0   100%
calorine / calculators / cpunep.py CPUNEP._update_cell   100% 3 0 0   100% 0 0   100%
calorine / calculators / cpunep.py CPUNEP._update_positions   100% 2 0 0   100% 0 0   100%
calorine / calculators / cpunep.py CPUNEP.calculate   100% 43 0 0   100% 22 0   100%
calorine / calculators / cpunep.py CPUNEP.get_dipole_gradient   100% 11 0 0   100% 8 0   100%
calorine / calculators / cpunep.py CPUNEP.get_polarizability   100% 6 0 0   100% 4 0   100%
calorine / calculators / cpunep.py CPUNEP.get_polarizability_gradient   100% 10 0 0   100% 6 0   100%
calorine / calculators / cpunep.py CPUNEP.get_descriptors   100% 2 0 0   100% 0 0   100%
calorine / calculators / cpunep.py CPUNEP.get_born_effective_charges   100% 4 0 0   100% 2 0   100%
calorine / calculators / cpunep.py (no function)   100% 30 0 0   100% 0 0   100%
calorine / calculators / gpunep.py GPUMDShellProfile.__init__   100% 5 0 0   100% 2 0   100%
calorine / calculators / gpunep.py GPUNEP.__init__   100% 19 0 0   100% 12 0   100%
calorine / calculators / gpunep.py GPUNEP.run_custom_md   100% 19 0 0   100% 14 0   100%
calorine / calculators / gpunep.py GPUNEP.write_input   100% 5 0 0   100% 2 0   100%
calorine / calculators / gpunep.py GPUNEP._write_runfile   100% 12 0 0   100% 10 0   100%
calorine / calculators / gpunep.py GPUNEP.get_potential_energy_and_stresses_from_file   100% 10 0 0   100% 4 0   100%
calorine / calculators / gpunep.py GPUNEP._read_potential_energy_and_stresses   100% 1 0 0   100% 0 0   100%
calorine / calculators / gpunep.py GPUNEP.get_forces_from_file   100% 2 0 0   100% 0 0   100%
calorine / calculators / gpunep.py GPUNEP._read_forces   100% 1 0 0   100% 0 0   100%
calorine / calculators / gpunep.py GPUNEP.read_results   100% 4 0 0   100% 2 0   100%
calorine / calculators / gpunep.py GPUNEP._clean   100% 1 0 0   100% 0 0   100%
calorine / calculators / gpunep.py GPUNEP._make_new_tmp_directory   100% 3 0 0   100% 2 0   100%
calorine / calculators / gpunep.py GPUNEP.set_atoms   100% 2 0 0   100% 0 0   100%
calorine / calculators / gpunep.py GPUNEP.set_directory   100% 3 0 0   100% 0 0   100%
calorine / calculators / gpunep.py (no function)   100% 32 0 0   100% 0 0   100%
calorine / gpumd / __init__.py (no function)   100% 2 0 0   100% 0 0   100%
calorine / gpumd / io.py read_kappa   100% 10 0 0   100% 4 0   100%
calorine / gpumd / io.py read_msd   100% 14 0 0   100% 6 0   100%
calorine / gpumd / io.py read_hac   100% 25 0 0   100% 16 0   100%
calorine / gpumd / io.py read_thermo   100% 27 0 0   100% 12 0   100%
calorine / gpumd / io.py read_xyz   100% 4 0 0   100% 2 0   100%
calorine / gpumd / io.py read_runfile   100% 18 0 0   100% 12 0   100%
calorine / gpumd / io.py write_runfile   100% 8 0 0   100% 6 0   100%
calorine / gpumd / io.py write_xyz   100% 23 0 0   100% 16 0   100%
calorine / gpumd / io.py read_mcmd   100% 37 0 0   100% 14 0   100%
calorine / gpumd / io.py read_thermodynamic_data   100% 60 0 0   100% 26 0   100%
calorine / gpumd / io.py (no function)   100% 18 0 0   100% 0 0   100%
calorine / nep / __init__.py (no function)   100% 5 0 0   100% 0 0   100%
calorine / nep / io.py read_loss   100% 19 0 0   100% 8 0   100%
calorine / nep / io.py _write_structure_in_nep_format   100% 12 0 0   100% 2 0   100%
calorine / nep / io.py write_structures   100% 3 0 0   100% 2 0   100%
calorine / nep / io.py write_nepfile   100% 7 0 0   100% 4 0   100%
calorine / nep / io.py read_nepfile   100% 22 0 0   100% 14 0   100%
calorine / nep / io.py read_structures   100% 67 0 0   100% 42 0   100%
calorine / nep / io.py _read_data_file   100% 17 0 0   100% 8 0   100%
calorine / nep / io.py get_parity_data   100% 66 0 0   100% 50 0   100%
calorine / nep / io.py (no function)   100% 17 0 0   100% 0 0   100%
calorine / nep / model.py _get_restart_contents   100% 11 0 0   100% 4 0   100%
calorine / nep / model.py _get_model_type   100% 8 0 0   100% 6 0   100%
calorine / nep / model.py _get_nep_contents   100% 32 0 0   100% 18 0   100%
calorine / nep / model.py _sort_descriptor_parameters   100% 17 0 0   100% 2 0   100%
calorine / nep / model.py _sort_ann_parameters   100% 53 0 0   100% 22 0   100%
calorine / nep / model.py Model.__str__   100% 5 0 0   100% 4 0   100%
calorine / nep / model.py Model._repr_html_   100% 18 0 0   100% 10 0   100%
calorine / nep / model.py Model.remove_species   100% 34 0 0   100% 20 0   100%
calorine / nep / model.py Model.write   100% 51 0 0   100% 32 0   100%
calorine / nep / model.py Model.read_restart   100% 27 0 0   100% 6 0   100%
calorine / nep / model.py Model.write_restart   100% 37 0 0   100% 20 0   100%
calorine / nep / model.py read_model   100% 76 0 0   100% 14 0   100%
calorine / nep / model.py (no function)   100% 51 0 0   100% 0 0   100%
calorine / nep / nep.py _get_atomic_properties   100% 9 0 0   100% 2 0   100%
calorine / nep / nep.py _setup_nepy   100% 9 0 0   100% 6 0   100%
calorine / nep / nep.py set_default_cell   100% 2 0 0   100% 0 0   100%
calorine / nep / nep.py get_descriptors   100% 7 0 0   100% 0 0   100%
calorine / nep / nep.py get_latent_space   100% 9 0 0   100% 2 0   100%
calorine / nep / nep.py get_potential_forces_and_virials   100% 13 0 0   100% 4 0   100%
calorine / nep / nep.py get_polarizability   100% 12 0 0   100% 4 0   100%
calorine / nep / nep.py get_dipole   100% 11 0 0   100% 4 0   100%
calorine / nep / nep.py get_dipole_gradient   100% 14 0 0   100% 10 0   100%
calorine / nep / nep.py _dipole_gradient_cpp   100% 11 0 0   100% 4 0   100%
calorine / nep / nep.py _dipole_gradient_python   100% 56 0 0   100% 20 0   100%
calorine / nep / nep.py _dipole_gradient_nep   100% 56 0 0   100% 16 0   100%
calorine / nep / nep.py _set_dummy_energy_forces   100% 8 0 0   100% 0 0   100%
calorine / nep / nep.py _predict_dipole_batch   100% 18 0 0   100% 2 0   100%
calorine / nep / nep.py _check_components_polarizability_gradient   100% 13 0 0   100% 8 0   100%
calorine / nep / nep.py get_polarizability_gradient   100% 9 0 0   100% 4 0   100%
calorine / nep / nep.py _polarizability_gradient_to_3x3   100% 7 0 0   100% 4 0   100%
calorine / nep / nep.py _polarizability_gradient_cpp   100% 9 0 0   100% 2 0   100%
calorine / nep / nep.py (no function)   100% 27 0 0   100% 0 0   100%
calorine / nep / training_factory.py setup_training   100% 10 0 0   100% 8 0   100%
calorine / nep / training_factory.py _prepare_training   100% 31 0 0   100% 10 0   100%
calorine / nep / training_factory.py _write_structures   100% 2 0 0   100% 0 0   100%
calorine / nep / training_factory.py (no function)   100% 10 0 0   100% 0 0   100%
calorine / tools / __init__.py (no function)   100% 6 0 0   100% 0 0   100%
calorine / tools / analysis.py analyze_data   100% 10 0 0   100% 2 0   100%
calorine / tools / analysis.py get_autocorrelation_function   100% 7 0 0   100% 4 0   100%
calorine / tools / analysis.py get_correlation_length   100% 5 0 0   100% 2 0   100%
calorine / tools / analysis.py get_error_estimate   100% 5 0 0   100% 2 0   100%
calorine / tools / analysis.py _estimate_correlation_length_from_acf   100% 4 0 0   100% 4 0   100%
calorine / tools / analysis.py _estimate_error   100% 3 0 0   100% 0 0   100%
calorine / tools / analysis.py get_rtc_from_hac   100% 11 0 0   100% 2 0   100%
calorine / tools / analysis.py (no function)   100% 12 0 0   100% 0 0   100%
calorine / tools / entropy.py get_entropy   100% 3 0 4   100% 0 0   100%
calorine / tools / entropy.py _get_entropy_numpy   100% 14 0 0   100% 2 0   100%
calorine / tools / entropy.py _get_entropy_torch   100% 17 0 5   100% 2 0   100%
calorine / tools / entropy.py (no function)   100% 10 0 24   100% 0 0   100%
calorine / tools / phonons.py get_force_constants   100% 13 0 1   100% 2 0   100%
calorine / tools / phonons.py ase_to_phonopy   100% 1 0 0   100% 0 0   100%
calorine / tools / phonons.py phonopy_to_ase   100% 1 0 0   100% 0 0   100%
calorine / tools / phonons.py (no function)   100% 11 0 3   100% 0 0   100%
calorine / tools / stiffness.py get_elastic_stiffness_tensor   100% 35 0 0   100% 10 0   100%
calorine / tools / stiffness.py (no function)   100% 6 0 0   100% 0 0   100%
calorine / tools / structures.py relax_structure   100% 22 0 0   100% 14 0   100%
calorine / tools / structures.py get_spacegroup   100% 9 0 1   100% 4 0   100%
calorine / tools / structures.py get_primitive_structure   100% 10 0 1   100% 2 0   100%
calorine / tools / structures.py get_wyckoff_sites   100% 21 0 5   100% 8 0   100%
calorine / tools / structures.py (no function)   100% 14 0 2   100% 0 0   100%
Total     100% 1790 0 49   100% 680 0   100%

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