Coverage report: 100%

Files Functions Classes

coverage.py v7.6.4, created at 2024-12-10 08:26 +0000

File function statements missing excluded branches partial coverage
calorine/__init__.py (no function) 8 0 0 0 0 100%
calorine/calculators/__init__.py (no function) 3 0 0 0 0 100%
calorine/calculators/cpunep.py CPUNEP.__init__ 18 0 0 10 0 100%
calorine/calculators/cpunep.py CPUNEP.__str__ 5 0 1 0 0 100%
calorine/calculators/cpunep.py CPUNEP.__str__.indent 2 0 0 0 0 100%
calorine/calculators/cpunep.py CPUNEP._setup_nepy 14 0 2 4 0 100%
calorine/calculators/cpunep.py CPUNEP.set_atoms 6 0 0 2 0 100%
calorine/calculators/cpunep.py CPUNEP._update_symbols 2 0 0 0 0 100%
calorine/calculators/cpunep.py CPUNEP._update_masses 2 0 0 0 0 100%
calorine/calculators/cpunep.py CPUNEP._update_cell 3 0 0 0 0 100%
calorine/calculators/cpunep.py CPUNEP._update_positions 2 0 0 0 0 100%
calorine/calculators/cpunep.py CPUNEP.calculate 34 0 0 18 0 100%
calorine/calculators/cpunep.py CPUNEP.get_dipole_gradient 11 0 0 8 0 100%
calorine/calculators/cpunep.py CPUNEP.get_polarizability 6 0 0 4 0 100%
calorine/calculators/cpunep.py CPUNEP.get_polarizability_gradient 10 0 0 6 0 100%
calorine/calculators/cpunep.py CPUNEP.get_descriptors 2 0 0 0 0 100%
calorine/calculators/cpunep.py (no function) 29 0 0 0 0 100%
calorine/calculators/gpunep.py GPUMDShellProfile.__init__ 5 0 0 2 0 100%
calorine/calculators/gpunep.py GPUNEP.__init__ 19 0 0 12 0 100%
calorine/calculators/gpunep.py GPUNEP.run_custom_md 19 0 0 14 0 100%
calorine/calculators/gpunep.py GPUNEP.write_input 5 0 0 2 0 100%
calorine/calculators/gpunep.py GPUNEP._write_runfile 12 0 0 10 0 100%
calorine/calculators/gpunep.py GPUNEP.get_potential_energy_and_stresses_from_file 10 0 0 4 0 100%
calorine/calculators/gpunep.py GPUNEP._read_potential_energy_and_stresses 1 0 0 0 0 100%
calorine/calculators/gpunep.py GPUNEP.get_forces_from_file 2 0 0 0 0 100%
calorine/calculators/gpunep.py GPUNEP._read_forces 1 0 0 0 0 100%
calorine/calculators/gpunep.py GPUNEP.read_results 4 0 0 2 0 100%
calorine/calculators/gpunep.py GPUNEP._clean 1 0 0 0 0 100%
calorine/calculators/gpunep.py GPUNEP._make_new_tmp_directory 3 0 0 2 0 100%
calorine/calculators/gpunep.py GPUNEP.set_atoms 2 0 0 0 0 100%
calorine/calculators/gpunep.py GPUNEP.set_directory 3 0 0 0 0 100%
calorine/calculators/gpunep.py (no function) 32 0 0 0 0 100%
calorine/gpumd/__init__.py (no function) 2 0 0 0 0 100%
calorine/gpumd/io.py read_kappa 10 0 0 4 0 100%
calorine/gpumd/io.py read_hac 25 0 0 16 0 100%
calorine/gpumd/io.py read_thermo 25 0 0 10 0 100%
calorine/gpumd/io.py read_xyz 4 0 0 2 0 100%
calorine/gpumd/io.py read_runfile 18 0 0 12 0 100%
calorine/gpumd/io.py write_runfile 8 0 0 6 0 100%
calorine/gpumd/io.py write_xyz 23 0 0 16 0 100%
calorine/gpumd/io.py read_mcmd 37 0 0 14 0 100%
calorine/gpumd/io.py read_thermodynamic_data 48 0 0 20 0 100%
calorine/gpumd/io.py (no function) 17 0 0 0 0 100%
calorine/nep/__init__.py (no function) 5 0 0 0 0 100%
calorine/nep/io.py read_loss 15 0 0 6 0 100%
calorine/nep/io.py _write_structure_in_nep_format 12 0 0 2 0 100%
calorine/nep/io.py write_structures 3 0 0 2 0 100%
calorine/nep/io.py write_nepfile 7 0 0 4 0 100%
calorine/nep/io.py read_nepfile 21 0 0 16 0 100%
calorine/nep/io.py read_structures 9 0 0 6 0 100%
calorine/nep/io.py _read_structures_tensors 30 0 0 10 0 100%
calorine/nep/io.py _read_structures_potential 42 0 0 14 0 100%
calorine/nep/io.py _read_data_file 19 0 0 10 0 100%
calorine/nep/io.py get_parity_data 47 0 0 36 0 100%
calorine/nep/io.py (no function) 20 0 0 0 0 100%
calorine/nep/model.py _get_model_type 6 0 0 4 0 100%
calorine/nep/model.py _get_nep_contents 32 0 0 18 0 100%
calorine/nep/model.py Model.__str__ 5 0 0 4 0 100%
calorine/nep/model.py Model._repr_html_ 18 0 0 10 0 100%
calorine/nep/model.py Model.write 51 0 0 32 0 100%
calorine/nep/model.py read_model 128 0 0 32 0 100%
calorine/nep/model.py (no function) 41 0 0 0 0 100%
calorine/nep/nep.py _get_atomic_properties 9 0 0 2 0 100%
calorine/nep/nep.py _setup_nepy 9 0 0 6 0 100%
calorine/nep/nep.py set_default_cell 2 0 0 0 0 100%
calorine/nep/nep.py get_descriptors 7 0 0 0 0 100%
calorine/nep/nep.py get_latent_space 9 0 0 2 0 100%
calorine/nep/nep.py get_potential_forces_and_virials 13 0 0 4 0 100%
calorine/nep/nep.py get_polarizability 12 0 0 4 0 100%
calorine/nep/nep.py get_dipole 11 0 0 4 0 100%
calorine/nep/nep.py get_dipole_gradient 14 0 0 10 0 100%
calorine/nep/nep.py _dipole_gradient_cpp 11 0 0 4 0 100%
calorine/nep/nep.py _dipole_gradient_python 56 0 0 20 0 100%
calorine/nep/nep.py _dipole_gradient_nep 56 0 0 16 0 100%
calorine/nep/nep.py _set_dummy_energy_forces 8 0 0 0 0 100%
calorine/nep/nep.py _predict_dipole_batch 18 0 0 2 0 100%
calorine/nep/nep.py _check_components_polarizability_gradient 13 0 0 8 0 100%
calorine/nep/nep.py get_polarizability_gradient 9 0 0 4 0 100%
calorine/nep/nep.py _polarizability_gradient_to_3x3 7 0 0 4 0 100%
calorine/nep/nep.py _polarizability_gradient_cpp 9 0 0 2 0 100%
calorine/nep/nep.py (no function) 27 0 0 0 0 100%
calorine/nep/training_factory.py setup_training 10 0 0 8 0 100%
calorine/nep/training_factory.py _prepare_training 31 0 0 10 0 100%
calorine/nep/training_factory.py _write_structures 2 0 0 0 0 100%
calorine/nep/training_factory.py (no function) 10 0 0 0 0 100%
calorine/tools/__init__.py (no function) 5 0 0 0 0 100%
calorine/tools/analysis.py analyze_data 10 0 0 2 0 100%
calorine/tools/analysis.py get_autocorrelation_function 7 0 0 4 0 100%
calorine/tools/analysis.py get_correlation_length 5 0 0 2 0 100%
calorine/tools/analysis.py get_error_estimate 5 0 0 2 0 100%
calorine/tools/analysis.py _estimate_correlation_length_from_acf 4 0 0 4 0 100%
calorine/tools/analysis.py _estimate_error 3 0 0 0 0 100%
calorine/tools/analysis.py get_rtc_from_hac 11 0 0 2 0 100%
calorine/tools/analysis.py (no function) 12 0 0 0 0 100%
calorine/tools/phonons.py get_force_constants 12 0 0 2 0 100%
calorine/tools/phonons.py (no function) 8 0 2 0 0 100%
calorine/tools/stiffness.py get_elastic_stiffness_tensor 35 0 0 10 0 100%
calorine/tools/stiffness.py (no function) 6 0 0 0 0 100%
calorine/tools/structures.py relax_structure 22 0 0 14 0 100%
calorine/tools/structures.py (no function) 6 0 0 0 0 100%
Total   1508 0 5 558 0 100%

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