.coveragerc
.flake8
.gitignore
.gitlab-ci.yml
CHANGELOG
CONTRIBUTING.md
Dockerfile
LICENSE
README.rst
mypkg.sh
setup.py
.gitlab/issue_templates/Bug.md
.gitlab/issue_templates/Task.md
.gitlab/issue_templates/User_story.md
doc/google10216dbe491e04ba.html
doc/requirements.txt
doc/source/bibliography.rst
doc/source/conf.py
doc/source/credits.rst
doc/source/faq.rst
doc/source/genindex.rst
doc/source/glossary.rst
doc/source/index.rst
doc/source/installation.rst
doc/source/related_codes.rst
doc/source/_static/background.svg
doc/source/_static/custom.css
doc/source/_static/fcp_advanced1.svg
doc/source/_static/fcp_advanced2.svg
doc/source/_static/fcp_advanced3.svg
doc/source/_static/fit_methods1.svg
doc/source/_static/fit_methods2.svg
doc/source/_static/logo-2x1.png
doc/source/_static/logo.ico
doc/source/_static/logo.png
doc/source/_templates/breadcrumbs.html
doc/source/_templates/page.html
doc/source/_templates/versions.html
doc/source/advanced_topics/anharmonic_energy_surface.rst
doc/source/advanced_topics/bayesian_phonons.rst
doc/source/advanced_topics/cluster_analysis.rst
doc/source/advanced_topics/compare_fcs.rst
doc/source/advanced_topics/cutoffs_and_cluster_filters.rst
doc/source/advanced_topics/effective_harmonic_models.rst
doc/source/advanced_topics/fcs_sensing.rst
doc/source/advanced_topics/feature_selection.rst
doc/source/advanced_topics/force_constants_io.rst
doc/source/advanced_topics/index.rst
doc/source/advanced_topics/interface_with_sklearn.rst
doc/source/advanced_topics/learning_curve.rst
doc/source/advanced_topics/long_range_forces.ipynb
doc/source/advanced_topics/reference_calculations.rst
doc/source/advanced_topics/rotational_sum_rules.rst
doc/source/advanced_topics/self_consistent_phonons.rst
doc/source/advanced_topics/structure_generation.rst
doc/source/advanced_topics/_static/MoS2_phonon_dispersion.svg
doc/source/advanced_topics/_static/Ni_bayesian_dispersion.svg
doc/source/advanced_topics/_static/Ti_tsne_analysis.svg
doc/source/advanced_topics/_static/clusters.svg
doc/source/advanced_topics/_static/ehm_phonon_dispersions.svg
doc/source/advanced_topics/_static/energy_surface.svg
doc/source/advanced_topics/_static/ensemble_energy_surface.svg
doc/source/advanced_topics/_static/feature_selection_methods.svg
doc/source/advanced_topics/_static/feature_selection_models.svg
doc/source/advanced_topics/_static/graphene_phonon_dispersion.svg
doc/source/advanced_topics/_static/kappa_MoS2_shengBTE_phono3py.svg
doc/source/advanced_topics/_static/learning_curves.svg
doc/source/advanced_topics/_static/rmse_nzp_curves.svg
doc/source/advanced_topics/_static/rotational_sum_rules.svg
doc/source/advanced_topics/_static/rotational_sum_rules_when_fitting.svg
doc/source/advanced_topics/_static/scph_parameter_convergence.svg
doc/source/advanced_topics/_static/scph_phonon_dispersions.svg
doc/source/advanced_topics/_static/structure_generation_distributions.svg
doc/source/background/force_constants.rst
doc/source/background/index.rst
doc/source/background/workflow.rst
doc/source/background/_static/workflow.dot
doc/source/moduleref/cluster_space.rst
doc/source/moduleref/core.rst
doc/source/moduleref/force_constants.rst
doc/source/moduleref/index.rst
doc/source/moduleref/io.rst
doc/source/moduleref/structures.rst
doc/source/moduleref/utilities.rst
doc/source/tutorial/compute_harmonic_thermal_properties.rst
doc/source/tutorial/compute_third_order_properties.rst
doc/source/tutorial/construct_fcp.rst
doc/source/tutorial/index.rst
doc/source/tutorial/prepare_reference_data.rst
doc/source/tutorial/run_fourth_order_MD.rst
doc/source/tutorial/_static/msds_nickel.svg
doc/source/tutorial/_static/phonon_dispersion_nickel.svg
doc/source/tutorial/_static/phonon_frequencies_gamma_nickel.svg
examples/zbl.py
examples/advanced_topics/anharmonic_energy_surface/1_prepare_data.py
examples/advanced_topics/anharmonic_energy_surface/2_setup_containers.py
examples/advanced_topics/anharmonic_energy_surface/3_energy_surface.py
examples/advanced_topics/anharmonic_energy_surface/4_ensemble_energy_surface.py
examples/advanced_topics/anharmonic_energy_surface/tools.py
examples/advanced_topics/cluster_analysis/cluster_analysis.py
examples/advanced_topics/cluster_filters/surface_filter.py
examples/advanced_topics/compare_fcs_phono3py/1_prepare_structures.py
examples/advanced_topics/compare_fcs_phono3py/2_setup_containers.py
examples/advanced_topics/compare_fcs_phono3py/3_compute_phono3py_fcs.py
examples/advanced_topics/compare_fcs_phono3py/4_compute_hiphive_fcs.py
examples/advanced_topics/compare_fcs_phono3py/5_compare_fcs.py
examples/advanced_topics/compare_fcs_phono3py/Si.tersoff
examples/advanced_topics/compare_fcs_phono3py/tools.py
examples/advanced_topics/feature_selection/1_prepare_structures.py
examples/advanced_topics/feature_selection/2_setup_structure_container.py
examples/advanced_topics/feature_selection/3_feature_selection.py
examples/advanced_topics/interface_with_sklearn/1_prepare_structures.py
examples/advanced_topics/interface_with_sklearn/2_tsne_analysis.py
examples/advanced_topics/interface_with_sklearn/Ti_md_structures_T1400.extxyz
examples/advanced_topics/interface_with_sklearn/tools.py
examples/advanced_topics/learning_curve/1_setup_structure_container.py
examples/advanced_topics/learning_curve/2_construct_learning_curves.py
examples/advanced_topics/long_range_forces/BORN
examples/advanced_topics/long_range_forces/NaCl_unitcell.xyz
examples/advanced_topics/long_range_forces/long_range_forces.ipynb
examples/advanced_topics/long_range_forces/supercells_with_forces.xyz
examples/advanced_topics/rotational_sum_rules/MoS2_monolayer/1_setup_structure_container.py
examples/advanced_topics/rotational_sum_rules/MoS2_monolayer/2_construct_fcps.py
examples/advanced_topics/rotational_sum_rules/MoS2_monolayer/3_plot_dispersions.py
examples/advanced_topics/rotational_sum_rules/MoS2_monolayer/MoS2_rattled_structures.extxyz
examples/advanced_topics/rotational_sum_rules/graphene/1_graphene.py
examples/advanced_topics/rotational_sum_rules/graphene/graphene_phonopy_supercell.extxyz
examples/advanced_topics/structure_generation/1_generate_rattle_structures.py
examples/advanced_topics/structure_generation/2_generate_md_structures.py
examples/advanced_topics/structure_generation/3_analyze_force_distribution.py
examples/advanced_topics/temperature_dependent_phonons/1_train_reference_fcp.py
examples/advanced_topics/temperature_dependent_phonons/2_run_scph.py
examples/advanced_topics/temperature_dependent_phonons/3a_run_fcp_md.py
examples/advanced_topics/temperature_dependent_phonons/3b_train_ehms.py
examples/advanced_topics/temperature_dependent_phonons/4a_plot_scph_phonons.py
examples/advanced_topics/temperature_dependent_phonons/4b_plot_ehm_phonons.py
examples/advanced_topics/temperature_dependent_phonons/helpers.py
examples/advanced_topics/temperature_dependent_phonons/training_structures.extxyz
examples/tutorial/1_prepare_reference_data.py
examples/tutorial/2_construct_fcp.py
examples/tutorial/3_compute_harmonic_thermal_properties.py
examples/tutorial/4_compute_third_order_properties.py
examples/tutorial/5_run_fourth_order_MD.py
hiphive/__init__.py
hiphive/cluster_space.py
hiphive/cluster_space_data.py
hiphive/config.py
hiphive/cutoffs.py
hiphive/force_constant_model.py
hiphive/force_constant_potential.py
hiphive/force_constants.py
hiphive/structure_container.py
hiphive/utilities.py
hiphive.egg-info/PKG-INFO
hiphive.egg-info/SOURCES.txt
hiphive.egg-info/dependency_links.txt
hiphive.egg-info/requires.txt
hiphive.egg-info/top_level.txt
hiphive/calculators/__init__.py
hiphive/calculators/ase_calculator.py
hiphive/calculators/numba_calc.py
hiphive/calculators/zbl.py
hiphive/core/__init__.py
hiphive/core/atoms.py
hiphive/core/cluster_space_builder.py
hiphive/core/clusters.py
hiphive/core/config.py
hiphive/core/debug.py
hiphive/core/eigentensors.py
hiphive/core/orbits.py
hiphive/core/rotational_constraints.py
hiphive/core/structure_alignment.py
hiphive/core/structures.py
hiphive/core/tensors.py
hiphive/core/translational_constraints.py
hiphive/core/utilities.py
hiphive/input_output/__init__.py
hiphive/input_output/gpumd.py
hiphive/input_output/logging_tools.py
hiphive/input_output/phonopy.py
hiphive/input_output/pretty_table_prints.py
hiphive/input_output/read_write_files.py
hiphive/input_output/shengBTE.py
hiphive/md_tools/__init__.py
hiphive/md_tools/spectral_energy_density.py
hiphive/self_consistent_phonons/__init__.py
hiphive/self_consistent_phonons/self_consistent_harmonic_model.py
hiphive/structure_generation/__init__.py
hiphive/structure_generation/phonon.py
hiphive/structure_generation/rattle.py
tests/main.py
tests/integration/test_ase_calculator.py
tests/integration/test_compare_calculators.py
tests/integration/test_crystal_structures.py
tests/integration/test_eigentensor_symmetry.py
tests/integration/test_energy_fit_vector.py
tests/integration/test_fcs_sensing.py
tests/integration/test_force_constants_integration.py
tests/integration/test_logging.py
tests/integration/test_numba_einsum.py
tests/integration/test_rotational_constraint_matrix.py
tests/integration/test_rotational_sum_rules.py
tests/integration/test_self_consistent_phonons.py
tests/integration/test_shengBTE.py
tests/integration/test_structure_generation_phonon.py
tests/integration/test_structure_generation_rattle.py
tests/integration/test_translational_constraint_matrix.py
tests/integration/test_translational_constraint_vectors.py
tests/integration/test_translational_sum_rules.py
tests/integration/test_translational_sum_rules_with_constraint_matrix.py
tests/unittests/test_cluster_space.py
tests/unittests/test_cluster_space_data.py
tests/unittests/test_cutoffs.py
tests/unittests/test_force_constant_model.py
tests/unittests/test_force_constant_potential.py
tests/unittests/test_force_constants.py
tests/unittests/test_structure_container.py
tests/unittests/test_utilities.py
tests/unittests/test_zbl.py
tests/unittests/core/__init__.py
tests/unittests/core/test_atoms.py
tests/unittests/core/test_orbit.py
tests/unittests/core/test_structure_alignment.py
tests/unittests/fio/__init__.py
tests/unittests/fio/test_gpumd.py
tests/unittests/fio/test_phonopy.py