LICENSE
MANIFEST.in
README.md
requirements.txt
setup.cfg
setup.py
versioneer.py
kaldo/__init__.py
kaldo/_version.py
kaldo/conductivity.py
kaldo/ensemble.py
kaldo/forceconstants.py
kaldo/grid.py
kaldo/phonons.py
kaldo/quasiharmonic.py
kaldo/storable.py
kaldo.egg-info/PKG-INFO
kaldo.egg-info/SOURCES.txt
kaldo.egg-info/dependency_links.txt
kaldo.egg-info/requires.txt
kaldo.egg-info/top_level.txt
kaldo/controllers/__init__.py
kaldo/controllers/anharmonic.py
kaldo/controllers/dirac_kernel.py
kaldo/controllers/displacement.py
kaldo/controllers/isotopic.py
kaldo/controllers/kaldo_style_guide.mpl
kaldo/controllers/legacy_dataset.json
kaldo/controllers/nac.py
kaldo/controllers/plotter.py
kaldo/controllers/sigma2.py
kaldo/cumulant/__init__.py
kaldo/cumulant/_energy_evaluator.py
kaldo/cumulant/bootstrap.py
kaldo/cumulant/constants.py
kaldo/cumulant/contractors.py
kaldo/cumulant/estimator.py
kaldo/cumulant/free_energy.py
kaldo/cumulant/harmonic.py
kaldo/cumulant/sampler.py
kaldo/cumulant/tdep_reader.py
kaldo/cumulant/thermodynamics.py
kaldo/helpers/__init__.py
kaldo/helpers/logger.py
kaldo/helpers/tools.py
kaldo/interfaces/__init__.py
kaldo/interfaces/eskm_io.py
kaldo/interfaces/gpumd_io.py
kaldo/interfaces/hiphive_io.py
kaldo/interfaces/qe_io.py
kaldo/interfaces/shengbte_io.py
kaldo/interfaces/tdep_io.py
kaldo/interfaces/vasp_io.py
kaldo/observables/__init__.py
kaldo/observables/forceconstant.py
kaldo/observables/fourthorder.py
kaldo/observables/harmonic_with_q.py
kaldo/observables/harmonic_with_q_temp.py
kaldo/observables/observable.py
kaldo/observables/secondorder.py
kaldo/observables/thirdorder.py
kaldo/parallel/__init__.py
kaldo/parallel/dispatcher.py
kaldo/parallel/executor.py
kaldo/parallel/memory.py
kaldo/tests/__init__.py
kaldo/tests/_paths.py
kaldo/tests/test_amorphous_af_conductivity.py
kaldo/tests/test_amorphous_classic.py
kaldo/tests/test_amorphous_ifc_interpolation.py
kaldo/tests/test_amorphous_quantum.py
kaldo/tests/test_antiresonant.py
kaldo/tests/test_broadening_shapes_amorphous.py
kaldo/tests/test_broadening_shapes_crystal.py
kaldo/tests/test_broadening_tdep.py
kaldo/tests/test_contractors_from_tdep.py
kaldo/tests/test_crystal.py
kaldo/tests/test_crystal_d3q.py
kaldo/tests/test_crystal_finite_size_np.py
kaldo/tests/test_crystal_free_energy.py
kaldo/tests/test_crystal_ifc_interpolation.py
kaldo/tests/test_crystal_ifc_interpolation_qe.py
kaldo/tests/test_crystal_is_unfolding.py
kaldo/tests/test_crystal_is_unfolding_qe.py
kaldo/tests/test_crystal_isotopic.py
kaldo/tests/test_crystal_qe_vasp.py
kaldo/tests/test_crystal_vasp.py
kaldo/tests/test_crystal_vasp_d3q.py
kaldo/tests/test_cumulant_analytic_velocity.py
kaldo/tests/test_cumulant_batch_energy.py
kaldo/tests/test_cumulant_from_fc.py
kaldo/tests/test_cumulant_kaldo_crosscheck.py
kaldo/tests/test_cumulant_package.py
kaldo/tests/test_cumulant_phase5_frame.py
kaldo/tests/test_cumulant_public_api.py
kaldo/tests/test_cumulant_regression.py
kaldo/tests/test_cumulant_sigma_consolidation.py
kaldo/tests/test_cumulant_thermo_api.py
kaldo/tests/test_cumulant_v2tilde_and_table.py
kaldo/tests/test_detailed_balance.py
kaldo/tests/test_diffusivity.py
kaldo/tests/test_displacement_symmetry.py
kaldo/tests/test_elastic.py
kaldo/tests/test_elastic_qe.py
kaldo/tests/test_elastic_vasp.py
kaldo/tests/test_ensemble.py
kaldo/tests/test_finite_difference_frequency.py
kaldo/tests/test_fourth_order.py
kaldo/tests/test_fourth_order_with_cumulant.py
kaldo/tests/test_gan_hex_qe.py
kaldo/tests/test_gan_nac.py
kaldo/tests/test_ge_qe_crystal.py
kaldo/tests/test_gpumd_io.py
kaldo/tests/test_grid.py
kaldo/tests/test_grid_refactor.py
kaldo/tests/test_ifc_cache_identity.py
kaldo/tests/test_ifc_format_origin_invariance.py
kaldo/tests/test_ifc_interpolation_api.py
kaldo/tests/test_ifc_interpolation_signed_modes.py
kaldo/tests/test_ifc_origin_invariance_lj.py
kaldo/tests/test_io.py
kaldo/tests/test_io_failfast.py
kaldo/tests/test_lazy_loading.py
kaldo/tests/test_lj_ar_cross_chemistry.py
kaldo/tests/test_lj_ne_cross_chemistry.py
kaldo/tests/test_memory_estimation.py
kaldo/tests/test_nac_api.py
kaldo/tests/test_nac_gonze_fixture_provenance.py
kaldo/tests/test_nac_gonze_phonondb26.py
kaldo/tests/test_nac_helpers.py
kaldo/tests/test_nac_interpolation_contract.py
kaldo/tests/test_nac_option_propagation.py
kaldo/tests/test_nac_velocity.py
kaldo/tests/test_nondiagonal_forceconstants.py
kaldo/tests/test_parallel_calculator_validator.py
kaldo/tests/test_parallel_dispatcher.py
kaldo/tests/test_parallel_executor.py
kaldo/tests/test_parallel_projection.py
kaldo/tests/test_parallel_second.py
kaldo/tests/test_parallel_third.py
kaldo/tests/test_parse_tdep_unified.py
kaldo/tests/test_qe_lattice.py
kaldo/tests/test_qe_nac_bravais_reference.py
kaldo/tests/test_qe_nac_harmonic_contract.py
kaldo/tests/test_qe_nac_interpolation_contract.py
kaldo/tests/test_qe_q2r_nac.py
kaldo/tests/test_quantum_classic_cache.py
kaldo/tests/test_quasiharmonic.py
kaldo/tests/test_shengbte_external_reference.py
kaldo/tests/test_shengbte_offsets.py
kaldo/tests/test_sigma2.py
kaldo/tests/test_snf_nondiagonal.py
kaldo/tests/test_sparse_third_io.py
kaldo/tests/test_sw_si_cross_chemistry.py
kaldo/tests/test_tdep.py
kaldo/tests/test_tdep_nondiagonal_reference.py
kaldo/tests/test_tdep_translation_support.py
kaldo/tests/test_third_order_assembly.py
kaldo/tests/test_thirdorder_interpolation.py
kaldo/tests/cumulant_fixtures/LJ/Argon_80K_4UC/Argon_80K_4UC_Classical_Reference
kaldo/tests/cumulant_fixtures/LJ/Argon_80K_4UC/infile.forceconstant
kaldo/tests/cumulant_fixtures/LJ/Argon_80K_4UC/infile.forceconstant_fourthorder
kaldo/tests/cumulant_fixtures/LJ/Argon_80K_4UC/infile.forceconstant_thirdorder
kaldo/tests/cumulant_fixtures/LJ/Argon_80K_4UC/infile.ssposcar
kaldo/tests/cumulant_fixtures/LJ/Argon_80K_4UC/infile.ucposcar
kaldo/tests/cumulant_fixtures/LJ/Neon_14K_4UC/Neon_14K_4UC_Quantum_Reference
kaldo/tests/cumulant_fixtures/LJ/Neon_14K_4UC/infile.forceconstant
kaldo/tests/cumulant_fixtures/LJ/Neon_14K_4UC/infile.forceconstant_fourthorder
kaldo/tests/cumulant_fixtures/LJ/Neon_14K_4UC/infile.forceconstant_thirdorder
kaldo/tests/cumulant_fixtures/LJ/Neon_14K_4UC/infile.ssposcar
kaldo/tests/cumulant_fixtures/LJ/Neon_14K_4UC/infile.ucposcar
kaldo/tests/cumulant_fixtures/SW/Si.sw
kaldo/tests/cumulant_fixtures/SW/1600K_3UC/Silicon_1600K_3UC_Classical_Reference
kaldo/tests/cumulant_fixtures/SW/1600K_3UC/infile.forceconstant
kaldo/tests/cumulant_fixtures/SW/1600K_3UC/infile.forceconstant_fourthorder
kaldo/tests/cumulant_fixtures/SW/1600K_3UC/infile.forceconstant_thirdorder
kaldo/tests/cumulant_fixtures/SW/1600K_3UC/infile.ssposcar
kaldo/tests/cumulant_fixtures/SW/1600K_3UC/infile.ucposcar
kaldo/tests/data/qe76_rigid_f90_reference.npz
kaldo/tests/data/input/amorphous-si-tersoff-32/README.md
kaldo/tests/data/input/amorphous-si-tersoff-32/amorphous_si_32.extxyz
kaldo/tests/data/input/amorphous-si-tersoff-32/expected.json
kaldo/tests/data/input/amorphous-si-tersoff-32/finalize_reference.py
kaldo/tests/data/input/amorphous-si-tersoff-32/generate_fixture.py
kaldo/tests/data/input/amorphous-si-tersoff-32/generation.json
kaldo/tests/data/input/amorphous-si-tersoff-32/replicated_atoms.xyz
kaldo/tests/data/input/amorphous-si-tersoff-32/replicated_atoms_third.xyz
kaldo/tests/data/input/amorphous-si-tersoff-32/second.npy
kaldo/tests/data/input/amorphous-si-tersoff-32/third.npz
kaldo/tests/data/input/gonze-phonopy/README.md
kaldo/tests/data/input/gonze-phonopy/generate_reference.py
kaldo/tests/data/input/gonze-phonopy/manifest.json
kaldo/tests/data/input/gonze-phonopy/mp-10080/phonopy_params.yaml
kaldo/tests/data/input/gonze-phonopy/mp-10080/reference.npz
kaldo/tests/data/input/gonze-phonopy/mp-11661/phonopy_params.yaml
kaldo/tests/data/input/gonze-phonopy/mp-11661/reference.npz
kaldo/tests/data/input/gonze-phonopy/mp-1716/phonopy_params.yaml
kaldo/tests/data/input/gonze-phonopy/mp-1716/reference.npz
kaldo/tests/data/input/gonze-phonopy/mp-23195/phonopy_params.yaml
kaldo/tests/data/input/gonze-phonopy/mp-23195/reference.npz
kaldo/tests/data/input/gonze-phonopy/mp-23330/phonopy_params.yaml
kaldo/tests/data/input/gonze-phonopy/mp-23330/reference.npz
kaldo/tests/data/input/gonze-phonopy/mp-23339/phonopy_params.yaml
kaldo/tests/data/input/gonze-phonopy/mp-23339/reference.npz
kaldo/tests/data/input/gonze-phonopy/mp-27355/phonopy_params.yaml
kaldo/tests/data/input/gonze-phonopy/mp-27355/reference.npz
kaldo/tests/data/input/gonze-phonopy/mp-30530/phonopy_params.yaml
kaldo/tests/data/input/gonze-phonopy/mp-30530/reference.npz
kaldo/tests/data/input/gonze-phonopy/mp-3416/phonopy_params.yaml
kaldo/tests/data/input/gonze-phonopy/mp-3416/reference.npz
kaldo/tests/data/input/gonze-phonopy/mp-4266/phonopy_params.yaml
kaldo/tests/data/input/gonze-phonopy/mp-4266/reference.npz
kaldo/tests/data/input/gonze-phonopy/mp-4608/phonopy_params.yaml
kaldo/tests/data/input/gonze-phonopy/mp-4608/reference.npz
kaldo/tests/data/input/gonze-phonopy/mp-504898/phonopy_params.yaml
kaldo/tests/data/input/gonze-phonopy/mp-504898/reference.npz
kaldo/tests/data/input/gonze-phonopy/mp-5327/phonopy_params.yaml
kaldo/tests/data/input/gonze-phonopy/mp-5327/reference.npz
kaldo/tests/data/input/gonze-phonopy/mp-539/phonopy_params.yaml
kaldo/tests/data/input/gonze-phonopy/mp-539/reference.npz
kaldo/tests/data/input/gonze-phonopy/mp-555846/phonopy_params.yaml
kaldo/tests/data/input/gonze-phonopy/mp-555846/reference.npz
kaldo/tests/data/input/gonze-phonopy/mp-556595/phonopy_params.yaml
kaldo/tests/data/input/gonze-phonopy/mp-556595/reference.npz
kaldo/tests/data/input/gonze-phonopy/mp-562480/phonopy_params.yaml
kaldo/tests/data/input/gonze-phonopy/mp-562480/reference.npz
kaldo/tests/data/input/gonze-phonopy/mp-6040/phonopy_params.yaml
kaldo/tests/data/input/gonze-phonopy/mp-6040/reference.npz
kaldo/tests/data/input/gonze-phonopy/mp-673245/phonopy_params.yaml
kaldo/tests/data/input/gonze-phonopy/mp-673245/reference.npz
kaldo/tests/data/input/gonze-phonopy/mp-717/phonopy_params.yaml
kaldo/tests/data/input/gonze-phonopy/mp-717/reference.npz
kaldo/tests/data/input/gonze-phonopy/mp-7714/phonopy_params.yaml
kaldo/tests/data/input/gonze-phonopy/mp-7714/reference.npz
kaldo/tests/data/input/gonze-phonopy/mp-8187/phonopy_params.yaml
kaldo/tests/data/input/gonze-phonopy/mp-8187/reference.npz
kaldo/tests/data/input/gonze-phonopy/mp-8257/phonopy_params.yaml
kaldo/tests/data/input/gonze-phonopy/mp-8257/reference.npz
kaldo/tests/data/input/gonze-phonopy/mp-8352/phonopy_params.yaml
kaldo/tests/data/input/gonze-phonopy/mp-8352/reference.npz
kaldo/tests/data/input/gonze-phonopy/mp-8624/phonopy_params.yaml
kaldo/tests/data/input/gonze-phonopy/mp-8624/reference.npz
kaldo/tests/data/input/gonze-phonopy/mp-989613/phonopy_params.yaml
kaldo/tests/data/input/gonze-phonopy/mp-989613/reference.npz
kaldo/tests/data/input/qe76-bravais-reference/README.md
kaldo/tests/data/input/qe76-bravais-reference/manifest.json
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kaldo/tests/data/input/tdep-si-conventional/README.md
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