Coverage report: 99%

Files Functions Classes

coverage.py v7.14.1, created at 2026-06-18 13:01 +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% 26 0 0   100% 10 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.get_charges_and_becs_from_file   100% 4 0 0   100% 0 0   100%
calorine/calculators/gpunep.py GPUNEP._read_charges_and_becs   100% 3 0 0   100% 0 0   100%
calorine/calculators/gpunep.py GPUNEP.read_results   100% 6 0 0   100% 4 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 GPUNEP.get_born_effective_charges   100% 4 0 0   100% 2 0   100%
calorine/calculators/gpunep.py (no function)   100% 36 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% 5 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% 24 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 read_dpdt   100% 3 0 0   100% 0 0   100%
calorine/gpumd/io.py read_dipole   100% 3 0 0   100% 0 0   100%
calorine/gpumd/io.py read_polarizability   100% 6 0 0   100% 2 0   100%
calorine/gpumd/io.py (no function)   100% 22 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% 17 0 0   100% 4 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% 84 0 0   100% 52 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% 78 0 0   100% 54 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 _adaptive_sigma   100% 1 0 0   100% 0 0   100%
calorine/nep/model.py _apply_adaptive_sigma_to_restart   100% 18 0 0   100% 10 0   100%
calorine/nep/model.py _recalculate_parameter_counts   100% 12 0 0   100% 2 0   100%
calorine/nep/model.py Model.__str__   100% 8 0 0   100% 6 0   100%
calorine/nep/model.py Model._repr_html_   100% 21 0 0   100% 12 0   100%
calorine/nep/model.py Model.training_parameters   100% 12 0 0   100% 8 0   100%
calorine/nep/model.py Model.remove_species   100% 26 0 0   100% 16 0   100%
calorine/nep/model.py Model.keep_species   100% 5 0 0   100% 2 0   100%
calorine/nep/model.py Model.add_species   100% 58 0 0   100% 24 0   100%
calorine/nep/model.py Model.add_species._rand   100% 1 0 0   100% 0 0   100%
calorine/nep/model.py Model.write   100% 67 0 0   100% 48 0   100%
calorine/nep/model.py Model.read_restart   100% 29 0 0   100% 8 0   100%
calorine/nep/model.py Model.write_restart   100% 42 0 0   100% 26 0   100%
calorine/nep/model.py Model.augment   100% 96 0 0   100% 32 0   100%
calorine/nep/model.py Model.prune   100% 92 0 0   100% 48 0   100%
calorine/nep/model.py read_model   100% 83 0 0   100% 16 0   100%
calorine/nep/model.py (no function)   100% 65 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 setup_fine_tuning_nep89   100% 11 0 0   100% 8 0   100%
calorine/nep/training_factory.py (no function)   100% 12 0 0   100% 0 0   100%
calorine/tools/__init__.py (no function)   100% 8 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% 13 0 24   100% 0 0   100%
calorine/tools/kramers_kronig.py _hilbert   100% 9 0 0   100% 2 0   100%
calorine/tools/kramers_kronig.py _kramers_kronig_vectorized   100% 9 0 0   100% 0 0   100%
calorine/tools/kramers_kronig.py _kramers_kronig_fft   100% 2 0 0   100% 0 0   100%
calorine/tools/kramers_kronig.py apply_kramers_kronig   100% 10 0 0   100% 4 0   100%
calorine/tools/kramers_kronig.py (no function)   100% 6 0 0   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/spectra.py _compute_correlation_function   100% 2 0 0   100% 0 0   100%
calorine/tools/spectra.py _gaussian_decay   100% 1 0 0   100% 0 0   100%
calorine/tools/spectra.py _psd_from_acf   100% 4 0 0   100% 0 0   100%
calorine/tools/spectra.py _parse_polarization_pair   100% 9 0 0   100% 6 0   100%
calorine/tools/spectra.py _resolve_signal   100% 11 0 0   88% 8 1   95%
calorine/tools/spectra.py _acf_to_psd   100% 5 0 0   100% 2 0   100%
calorine/tools/spectra.py _ir_spectrum_1d   100% 12 0 0   100% 2 0   100%
calorine/tools/spectra.py get_ir_spectrum   100% 24 0 0   100% 8 0   100%
calorine/tools/spectra.py get_raman_spectrum   100% 24 0 0   100% 4 0   100%
calorine/tools/spectra.py apply_quantum_correction   100% 20 0 0   100% 8 0   100%
calorine/tools/spectra.py get_dielectric_function   100% 26 0 0   100% 4 0   100%
calorine/tools/spectra.py get_dielectric_function._psd   100% 5 0 0   100% 2 0   100%
calorine/tools/spectra.py (no function)   100% 19 0 0   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% 13 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% 15 0 2   100% 0 0   100%
Total     100% 2423 0 49   99% 910 1   99%

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