.babelrc
.eslintrc.json
.gitignore
.mocharc.json
.nycrc
.pre-commit-config.yaml
.prettierrc
.yamllint.yml
LICENSE.md
README.md
build-config.ts
package-lock.json
package.json
pyproject.toml
tsconfig.json
.github/workflows/cicd.yml
assets/applications/categories.yml
assets/applications/applications/application_data.yml
assets/applications/applications/espresso.yml
assets/applications/applications/nwchem.yml
assets/applications/applications/python.yml
assets/applications/applications/shell.yml
assets/applications/applications/vasp.yml
assets/applications/executables/tree.yml
assets/applications/executables/espresso/abcoeff_to_eps.x.yml
assets/applications/executables/espresso/average.x.yml
assets/applications/executables/espresso/bands.x.yml
assets/applications/executables/espresso/cp.x.yml
assets/applications/executables/espresso/dos.x.yml
assets/applications/executables/espresso/dynmat.x.yml
assets/applications/executables/espresso/epsilon.x.yml
assets/applications/executables/espresso/gw.x.yml
assets/applications/executables/espresso/gww.x.yml
assets/applications/executables/espresso/head.x.yml
assets/applications/executables/espresso/hp.x.yml
assets/applications/executables/espresso/matdyn.x.yml
assets/applications/executables/espresso/neb.x.yml
assets/applications/executables/espresso/ph.x.yml
assets/applications/executables/espresso/pp.x.yml
assets/applications/executables/espresso/projwfc.x.yml
assets/applications/executables/espresso/pw.x.yml
assets/applications/executables/espresso/pw4gww.x.yml
assets/applications/executables/espresso/q2r.x.yml
assets/applications/executables/espresso/simple.x.yml
assets/applications/executables/espresso/simple_bse.x.yml
assets/applications/executables/espresso/simple_ip.x.yml
assets/applications/executables/nwchem/nwchem.yml
assets/applications/executables/python/python.yml
assets/applications/executables/shell/sh.yml
assets/applications/executables/vasp/vasp.yml
assets/applications/input_files_templates/espresso/abcoeff_to_eps_simple.j2.in
assets/applications/input_files_templates/espresso/average.j2.in
assets/applications/input_files_templates/espresso/bands.j2.in
assets/applications/input_files_templates/espresso/bands_spin_dn.j2.in
assets/applications/input_files_templates/espresso/bands_spin_up.j2.in
assets/applications/input_files_templates/espresso/cp.j2.in
assets/applications/input_files_templates/espresso/cp_wf.j2.in
assets/applications/input_files_templates/espresso/dos.j2.in
assets/applications/input_files_templates/espresso/epsilon.j2.in
assets/applications/input_files_templates/espresso/gw_bands_full_frequency.j2.in
assets/applications/input_files_templates/espresso/gw_bands_plasmon_pole.j2.in
assets/applications/input_files_templates/espresso/gww_simple.j2.in
assets/applications/input_files_templates/espresso/head_simple.j2.in
assets/applications/input_files_templates/espresso/hp.j2.in
assets/applications/input_files_templates/espresso/matdyn_grid.j2.in
assets/applications/input_files_templates/espresso/matdyn_path.j2.in
assets/applications/input_files_templates/espresso/neb.j2.in
assets/applications/input_files_templates/espresso/ph_gamma.j2.in
assets/applications/input_files_templates/espresso/ph_grid.j2.in
assets/applications/input_files_templates/espresso/ph_grid_restart.j2.in
assets/applications/input_files_templates/espresso/ph_init_qpoints.j2.in
assets/applications/input_files_templates/espresso/ph_path.j2.in
assets/applications/input_files_templates/espresso/ph_single_irr_qpt.j2.in
assets/applications/input_files_templates/espresso/pp_density.j2.in
assets/applications/input_files_templates/espresso/pp_electrostatic_potential.j2.in
assets/applications/input_files_templates/espresso/projwfc.j2.in
assets/applications/input_files_templates/espresso/pw4gww_simple.j2.in
assets/applications/input_files_templates/espresso/pw_bands.j2.in
assets/applications/input_files_templates/espresso/pw_bands_dft_j_magn.j2.in
assets/applications/input_files_templates/espresso/pw_bands_dft_u_magn.j2.in
assets/applications/input_files_templates/espresso/pw_bands_dft_u_magn_legacy.j2.in
assets/applications/input_files_templates/espresso/pw_bands_dft_u_soc.j2.in
assets/applications/input_files_templates/espresso/pw_bands_dft_u_soc_legacy.j2.in
assets/applications/input_files_templates/espresso/pw_bands_dft_v_magn.j2.in
assets/applications/input_files_templates/espresso/pw_bands_magn.j2.in
assets/applications/input_files_templates/espresso/pw_bands_soc.j2.in
assets/applications/input_files_templates/espresso/pw_esm.j2.in
assets/applications/input_files_templates/espresso/pw_esm_relax.j2.in
assets/applications/input_files_templates/espresso/pw_md.j2.in
assets/applications/input_files_templates/espresso/pw_nscf.j2.in
assets/applications/input_files_templates/espresso/pw_nscf_dft_j_magn.j2.in
assets/applications/input_files_templates/espresso/pw_nscf_dft_u_magn.j2.in
assets/applications/input_files_templates/espresso/pw_nscf_dft_u_magn_legacy.j2.in
assets/applications/input_files_templates/espresso/pw_nscf_dft_u_soc.j2.in
assets/applications/input_files_templates/espresso/pw_nscf_dft_u_soc_legacy.j2.in
assets/applications/input_files_templates/espresso/pw_nscf_dft_v_magn.j2.in
assets/applications/input_files_templates/espresso/pw_nscf_magn.j2.in
assets/applications/input_files_templates/espresso/pw_nscf_soc.j2.in
assets/applications/input_files_templates/espresso/pw_relax.j2.in
assets/applications/input_files_templates/espresso/pw_scf.j2.in
assets/applications/input_files_templates/espresso/pw_scf_bands_hse.j2.in
assets/applications/input_files_templates/espresso/pw_scf_dft_j.j2.in
assets/applications/input_files_templates/espresso/pw_scf_dft_j_magn.j2.in
assets/applications/input_files_templates/espresso/pw_scf_dft_u.j2.in
assets/applications/input_files_templates/espresso/pw_scf_dft_u_legacy.j2.in
assets/applications/input_files_templates/espresso/pw_scf_dft_u_magn.j2.in
assets/applications/input_files_templates/espresso/pw_scf_dft_u_magn_legacy.j2.in
assets/applications/input_files_templates/espresso/pw_scf_dft_u_soc.j2.in
assets/applications/input_files_templates/espresso/pw_scf_dft_u_soc_legacy.j2.in
assets/applications/input_files_templates/espresso/pw_scf_dft_v.j2.in
assets/applications/input_files_templates/espresso/pw_scf_dft_v_magn.j2.in
assets/applications/input_files_templates/espresso/pw_scf_hse.j2.in
assets/applications/input_files_templates/espresso/pw_scf_kpt_conv.j2.in
assets/applications/input_files_templates/espresso/pw_scf_magn.j2.in
assets/applications/input_files_templates/espresso/pw_scf_soc.j2.in
assets/applications/input_files_templates/espresso/pw_vc_relax.j2.in
assets/applications/input_files_templates/espresso/pw_vc_relax_conv.j2.in
assets/applications/input_files_templates/espresso/q2r.j2.in
assets/applications/input_files_templates/espresso/simple.j2.in
assets/applications/input_files_templates/espresso/simple_bse.j2.in
assets/applications/input_files_templates/espresso/simple_ip.j2.in
assets/applications/input_files_templates/nwchem/nwchem_total_energy.j2.inp
assets/applications/input_files_templates/python/espresso_extract_kpoints.pyi
assets/applications/input_files_templates/python/espresso_xml_get_qpt_irr.pyi
assets/applications/input_files_templates/python/hello_world.pyi
assets/applications/input_files_templates/python/requirements.j2.txt
assets/applications/input_files_templates/python/requirements_empty.j2.txt
assets/applications/input_files_templates/python/generic/post_processing:plot:matplotlib.pyi
assets/applications/input_files_templates/python/generic/processing:find_extrema.pyi
assets/applications/input_files_templates/python/generic/requirements.j2.txt
assets/applications/input_files_templates/python/ml/pyml:custom.pyi
assets/applications/input_files_templates/python/ml/pyml:data_input:read_csv:pandas.pyi
assets/applications/input_files_templates/python/ml/pyml:data_input:train_test_split:sklearn.pyi
assets/applications/input_files_templates/python/ml/pyml:model:adaboosted_trees_regression:sklearn.pyi
assets/applications/input_files_templates/python/ml/pyml:model:bagged_trees_regression:sklearn.pyi
assets/applications/input_files_templates/python/ml/pyml:model:extreme_gradboosted_trees_classification:sklearn.pyi
assets/applications/input_files_templates/python/ml/pyml:model:extreme_gradboosted_trees_regression:sklearn.pyi
assets/applications/input_files_templates/python/ml/pyml:model:gradboosted_trees_classification:sklearn.pyi
assets/applications/input_files_templates/python/ml/pyml:model:gradboosted_trees_regression:sklearn.pyi
assets/applications/input_files_templates/python/ml/pyml:model:k_means_clustering:sklearn.pyi
assets/applications/input_files_templates/python/ml/pyml:model:kernel_ridge_regression:sklearn.pyi
assets/applications/input_files_templates/python/ml/pyml:model:lasso_regression:sklearn.pyi
assets/applications/input_files_templates/python/ml/pyml:model:multilayer_perceptron_regression:sklearn.pyi
assets/applications/input_files_templates/python/ml/pyml:model:random_forest_classification:sklearn.pyi
assets/applications/input_files_templates/python/ml/pyml:model:random_forest_regression:sklearn.pyi
assets/applications/input_files_templates/python/ml/pyml:model:ridge_regression:sklearn.pyi
assets/applications/input_files_templates/python/ml/pyml:post_processing:parity_plot:matplotlib.pyi
assets/applications/input_files_templates/python/ml/pyml:post_processing:pca_2d_clusters:matplotlib.pyi
assets/applications/input_files_templates/python/ml/pyml:post_processing:roc_curve:sklearn.pyi
assets/applications/input_files_templates/python/ml/pyml:pre_processing:min_max_scaler:sklearn.pyi
assets/applications/input_files_templates/python/ml/pyml:pre_processing:remove_duplicates:pandas.pyi
assets/applications/input_files_templates/python/ml/pyml:pre_processing:remove_missing:pandas.pyi
assets/applications/input_files_templates/python/ml/pyml:pre_processing:standardization:sklearn.pyi
assets/applications/input_files_templates/python/ml/pyml:setup_variables_packages.pyi
assets/applications/input_files_templates/python/ml/requirements.j2.txt
assets/applications/input_files_templates/shell/bash_espresso_collect_dynmat.j2.sh
assets/applications/input_files_templates/shell/bash_espresso_link_outdir_save.j2.sh
assets/applications/input_files_templates/shell/bash_hello_world.j2.sh
assets/applications/input_files_templates/shell/bash_job_espresso_pw_scf.j2.sh
assets/applications/input_files_templates/shell/bash_vasp_prepare_neb_images.j2.sh
assets/applications/input_files_templates/vasp/INCAR.j2
assets/applications/input_files_templates/vasp/INCAR_SYMPREC.j2
assets/applications/input_files_templates/vasp/INCAR_bands.j2
assets/applications/input_files_templates/vasp/INCAR_neb.j2
assets/applications/input_files_templates/vasp/INCAR_neb_initial_final.j2
assets/applications/input_files_templates/vasp/INCAR_relax.j2
assets/applications/input_files_templates/vasp/INCAR_vc_relax.j2
assets/applications/input_files_templates/vasp/INCAR_zpe.j2
assets/applications/input_files_templates/vasp/KPOINTS.j2
assets/applications/input_files_templates/vasp/KPOINTS_bands.j2
assets/applications/input_files_templates/vasp/KPOINTS_conv.j2
assets/applications/input_files_templates/vasp/POSCAR.j2
assets/applications/input_files_templates/vasp/POSCAR_NEB_final.j2
assets/applications/input_files_templates/vasp/POSCAR_NEB_initial.j2
assets/applications/input_files_templates/vasp/_MIXIN_INCAR_hse.j2
assets/applications/methods/espresso/6.3.yml
assets/applications/methods/nwchem/7.0.2.yml
assets/applications/methods/vasp/5.4.4.yml
assets/applications/models/espresso/6.3.yml
assets/applications/models/nwchem/7.0.2.yml
assets/applications/models/vasp/5.4.4.yml
assets/applications/templates/templates.yml
assets/applications/templates/espresso/abcoeff_to_eps.x.yml
assets/applications/templates/espresso/average.x.yml
assets/applications/templates/espresso/bands.x.yml
assets/applications/templates/espresso/cp.x.yml
assets/applications/templates/espresso/dos.x.yml
assets/applications/templates/espresso/dynmat.x.yml
assets/applications/templates/espresso/epsilon.x.yml
assets/applications/templates/espresso/gw.x.yml
assets/applications/templates/espresso/gww.x.yml
assets/applications/templates/espresso/head.x.yml
assets/applications/templates/espresso/hp.x.yml
assets/applications/templates/espresso/matdyn.x.yml
assets/applications/templates/espresso/neb.x.yml
assets/applications/templates/espresso/ph.x.yml
assets/applications/templates/espresso/pp.x.yml
assets/applications/templates/espresso/projwfc.x.yml
assets/applications/templates/espresso/pw.x.yml
assets/applications/templates/espresso/pw4gww.x.yml
assets/applications/templates/espresso/q2r.x.yml
assets/applications/templates/espresso/simple.x.yml
assets/applications/templates/espresso/simple_bse.x.yml
assets/applications/templates/espresso/simple_ip.x.yml
assets/applications/templates/nwchem/nwchem.yml
assets/applications/templates/python/python.yml
assets/applications/templates/shell/sh.yml
assets/applications/templates/vasp/vasp.yml
assets/materials/2dm-3019.poscar
assets/materials/2dm-3150.poscar
assets/materials/2dm-3594.poscar
assets/materials/2dm-3749.poscar
assets/materials/2dm-3941.poscar
assets/materials/2dm-3993.poscar
assets/materials/2dm-4991.poscar
assets/materials/2dm-5370.poscar
assets/materials/2dm-5934.poscar
assets/materials/categories.yml
assets/materials/m3-z53HK5wLAvRoWDwr6.poscar
assets/materials/manifest.yml
assets/materials/mavrl-si-100-r.poscar
assets/materials/mavrl-si-100.poscar
assets/materials/mp-10033.poscar
assets/materials/mp-1143.poscar
assets/materials/mp-1219182.poscar
assets/materials/mp-126.poscar
assets/materials/mp-149.poscar
assets/materials/mp-1821.poscar
assets/materials/mp-19094.poscar
assets/materials/mp-2097.poscar
assets/materials/mp-2133.poscar
assets/materials/mp-2207.poscar
assets/materials/mp-224.poscar
assets/materials/mp-22862.poscar
assets/materials/mp-23.poscar
assets/materials/mp-2534.poscar
assets/materials/mp-2657.poscar
assets/materials/mp-2815.poscar
assets/materials/mp-2858.poscar
assets/materials/mp-30.poscar
assets/materials/mp-32.poscar
assets/materials/mp-352.poscar
assets/materials/mp-48.poscar
assets/materials/mp-492.poscar
assets/materials/mp-5229.poscar
assets/materials/mp-546794.poscar
assets/materials/mp-550893.poscar
assets/materials/mp-558573.poscar
assets/materials/mp-602.poscar
assets/materials/mp-66.poscar
assets/materials/mp-661.poscar
assets/materials/mp-7000.poscar
assets/materials/mp-741.poscar
assets/materials/mp-7991.poscar
assets/materials/mp-804.poscar
assets/materials/mp-81.poscar
assets/methods/any_pw_psp_method.yml
assets/methods/categories.yml
assets/methods/local_orbital_methods.yml
assets/methods/pw_methods.yml
assets/methods/units/ao_pople.yml
assets/methods/units/diagonalization.yml
assets/methods/units/occupations.yml
assets/methods/units/psp.yml
assets/methods/units/pw.yml
assets/models/categories.yml
assets/models/gga.yml
assets/models/gw.yml
assets/models/hybrid.yml
assets/models/lda.yml
assets/models/ml.yml
assets/models/modelMethodMap.yml
assets/properties/categories.yml
assets/workflows/subworkflows/categories.yml
assets/workflows/subworkflows/espresso/average_electrostatic_potential_find_minima.yml
assets/workflows/subworkflows/espresso/average_electrostatic_potential_via_band_structure.yml
assets/workflows/subworkflows/espresso/band_gap.yml
assets/workflows/subworkflows/espresso/band_gap_hse_dos.yml
assets/workflows/subworkflows/espresso/band_structure.yml
assets/workflows/subworkflows/espresso/band_structure_dos.yml
assets/workflows/subworkflows/espresso/band_structure_hse.yml
assets/workflows/subworkflows/espresso/band_structure_magn.yml
assets/workflows/subworkflows/espresso/band_structure_soc.yml
assets/workflows/subworkflows/espresso/dielectric_tensor.yml
assets/workflows/subworkflows/espresso/dos.yml
assets/workflows/subworkflows/espresso/electronic_density_mesh.yml
assets/workflows/subworkflows/espresso/esm.yml
assets/workflows/subworkflows/espresso/esm_relax.yml
assets/workflows/subworkflows/espresso/espresso_extract_kpoints.yml
assets/workflows/subworkflows/espresso/espresso_xml_get_qpt_irr.yml
assets/workflows/subworkflows/espresso/fixed_cell_relaxation.yml
assets/workflows/subworkflows/espresso/gw_band_structure_band_gap_full_frequency.yml
assets/workflows/subworkflows/espresso/gw_band_structure_band_gap_plasmon_pole.yml
assets/workflows/subworkflows/espresso/hubbard_u_hp.yml
assets/workflows/subworkflows/espresso/kpoint_convergence.yml
assets/workflows/subworkflows/espresso/neb.yml
assets/workflows/subworkflows/espresso/ph_init_qpoints.yml
assets/workflows/subworkflows/espresso/ph_single_irr_qpt.yml
assets/workflows/subworkflows/espresso/phonon_dispersions.yml
assets/workflows/subworkflows/espresso/phonon_dos.yml
assets/workflows/subworkflows/espresso/phonon_dos_dispersion.yml
assets/workflows/subworkflows/espresso/phonon_reduce.yml
assets/workflows/subworkflows/espresso/post_processor.yml
assets/workflows/subworkflows/espresso/pre_processor.yml
assets/workflows/subworkflows/espresso/pw_scf.yml
assets/workflows/subworkflows/espresso/recalculate_bands.yml
assets/workflows/subworkflows/espresso/surface_energy.yml
assets/workflows/subworkflows/espresso/total_energy.yml
assets/workflows/subworkflows/espresso/valence_band_offset_calc_from_previous_esp_vbm.yml
assets/workflows/subworkflows/espresso/variable_cell_relaxation.yml
assets/workflows/subworkflows/espresso/zero_point_energy.yml
assets/workflows/subworkflows/nwchem/total_energy.yml
assets/workflows/subworkflows/python/python_script.yml
assets/workflows/subworkflows/python/ml/classification_tail.yml
assets/workflows/subworkflows/python/ml/clustering_tail.yml
assets/workflows/subworkflows/python/ml/regression_tail.yml
assets/workflows/subworkflows/python/ml/train_head.yml
assets/workflows/subworkflows/shell/batch_espresso_pwscf.yml
assets/workflows/subworkflows/shell/hello_world.yml
assets/workflows/subworkflows/vasp/band_gap.yml
assets/workflows/subworkflows/vasp/band_structure.yml
assets/workflows/subworkflows/vasp/band_structure_dos.yml
assets/workflows/subworkflows/vasp/dos.yml
assets/workflows/subworkflows/vasp/fixed_cell_relaxation.yml
assets/workflows/subworkflows/vasp/initial_final_total_energies.yml
assets/workflows/subworkflows/vasp/kpoint_convergence.yml
assets/workflows/subworkflows/vasp/neb_subworkflow.yml
assets/workflows/subworkflows/vasp/prepare_images.yml
assets/workflows/subworkflows/vasp/recalculate_bands.yml
assets/workflows/subworkflows/vasp/surface_energy.yml
assets/workflows/subworkflows/vasp/total_energy.yml
assets/workflows/subworkflows/vasp/variable_cell_relaxation.yml
assets/workflows/subworkflows/vasp/zero_point_energy.yml
assets/workflows/workflows/categories.yml
assets/workflows/workflows/espresso/band_gap.yml
assets/workflows/workflows/espresso/band_gap_dos_hse.yml
assets/workflows/workflows/espresso/band_structure.yml
assets/workflows/workflows/espresso/band_structure_dos.yml
assets/workflows/workflows/espresso/band_structure_hse.yml
assets/workflows/workflows/espresso/band_structure_magn.yml
assets/workflows/workflows/espresso/band_structure_soc.yml
assets/workflows/workflows/espresso/dielectric_tensor.yml
assets/workflows/workflows/espresso/dos.yml
assets/workflows/workflows/espresso/electronic_density_mesh.yml
assets/workflows/workflows/espresso/esm.yml
assets/workflows/workflows/espresso/esm_relax.yml
assets/workflows/workflows/espresso/fixed_cell_relaxation.yml
assets/workflows/workflows/espresso/gw_band_structure_band_gap_full_frequency.yml
assets/workflows/workflows/espresso/gw_band_structure_band_gap_plasmon_pole.yml
assets/workflows/workflows/espresso/hubbard_u_hp.yml
assets/workflows/workflows/espresso/kpoint_convergence.yml
assets/workflows/workflows/espresso/neb.yml
assets/workflows/workflows/espresso/phonon_dispersions.yml
assets/workflows/workflows/espresso/phonon_dos.yml
assets/workflows/workflows/espresso/phonon_dos_dispersion.yml
assets/workflows/workflows/espresso/phonon_map.yml
assets/workflows/workflows/espresso/recalculate_bands.yml
assets/workflows/workflows/espresso/surface_energy.yml
assets/workflows/workflows/espresso/total_energy.yml
assets/workflows/workflows/espresso/valence_band_offset.yml
assets/workflows/workflows/espresso/variable_cell_relaxation.yml
assets/workflows/workflows/espresso/zero_point_energy.yml
assets/workflows/workflows/nwchem/total_energy.yml
assets/workflows/workflows/python/python_script.yml
assets/workflows/workflows/python/ml/classification_workflow.yml
assets/workflows/workflows/python/ml/clustering_workflow.yml
assets/workflows/workflows/python/ml/regression_workflow.yml
assets/workflows/workflows/shell/batch_espresso_pwscf.yml
assets/workflows/workflows/shell/hello_world.yml
assets/workflows/workflows/vasp/band_gap.yml
assets/workflows/workflows/vasp/band_structure.yml
assets/workflows/workflows/vasp/band_structure_dos.yml
assets/workflows/workflows/vasp/dos.yml
assets/workflows/workflows/vasp/fixed_cell_relaxation.yml
assets/workflows/workflows/vasp/kpoint_convergence.yml
assets/workflows/workflows/vasp/neb.yml
assets/workflows/workflows/vasp/recalculate_bands.yml
assets/workflows/workflows/vasp/surface_energy.yml
assets/workflows/workflows/vasp/total_energy.yml
assets/workflows/workflows/vasp/variable_cell_relaxation.yml
assets/workflows/workflows/vasp/zero_point_energy.yml
data/applications/espresso/espresso_gnu_6.3.json
data/applications/nwchem/nwchem_gnu_7.0.2.json
data/applications/python/python_gnu_3.10.13.json
data/applications/shell/shell_gnu_5.1.8.json
data/applications/vasp/vasp_gnu_5.4.4.json
data/materials/Al2O3-[Sapphire]-RHL_[R-3c]_3D_[Bulk]-[mp-1143].json
data/materials/AlN-[Aluminum_Nitride]-HEX_[P6_3mc]_3D_[Bulk]-[mp-661].json
data/materials/Au-[Gold]-FCC_[Fm-3m]_3D_[Bulk]-[mp-81].json
data/materials/BN-[Boron_Nitride]-HEX_[P6_3%2Fmmc]_3D_[Bulk]-[mp-7991].json
data/materials/BN-[Hexagonal_Boron_Nitride]-HEX_[P6%2Fmmm]_2D_[Monolayer]-[2dm-4991].json
data/materials/C-[Diamond]-FCC_[Fd-3m]_3D_[Bulk]-[mp-66].json
data/materials/C-[Graphene]-HEX_[P6%2Fmmm]_2D_[Monolayer]-[2dm-3993].json
data/materials/C-[Graphene_Zigzag_Nanoribbon_(W=4_L=10)]-ORC_[Pmm2]_2D_[Nanoribbon]-[m3-z53HK5wLAvRoWDwr6].json
data/materials/C-[Graphite]-HEX_[P6_3%2Fmmc]_3D_[Bulk]-[mp-48].json
data/materials/Cu-[Copper]-FCC_[Fm-3m]_3D_[Bulk]-[mp-30].json
data/materials/GaAs-[Gallium_Arsenide]-FCC_[F-43m]_3D_[Bulk]-[mp-2534].json
data/materials/GaN-[Gallium_Nitride]-HEX_[P6_3mc]_3D_[Bulk]-[mp-804].json
data/materials/Ge-[Germanium]-FCC_[Fd-3m]_3D_[Bulk]-[mp-32].json
data/materials/HfO2-[Hafnium_IV_Oxide]-FCC_[Fm-3m]_3D_[Bulk]-[mp-550893].json
data/materials/HfO2-[Hafnium_IV_Oxide]-MCL_[P2_1%2Fc]_3D_[Bulk]-[mp-352].json
data/materials/HfO2-[Hafnium_IV_Oxide]-ORC_[Pnma]_3D_[Bulk]-[mp-741].json
data/materials/MoS2-[Molybdenum_Disulfide]-HEX_[P-6m2]_2D_[Monolayer]-[2dm-3150].json
data/materials/MoS2-[Molybdenum_Disulfide]-HEX_[P_3%2Fmmc]_3D_[Bulk]-[mp-2815].json
data/materials/NaCl-[Sodium_Chloride]-FCC_[Fm-3m]_3D_[Bulk]-[mp-22862].json
data/materials/NbS2-[Niobium_Disulfide]-HEX_[P-6m2]_2D_[Monolayer]-[2dm-3019].json
data/materials/NbS2-[Niobium_Disulfide]-HEX_[P6_3%2Fmmc]_3D_[Bulk]-[mp-10033].json
data/materials/NbSe2-[Niobium_Diselenide]-HEX_[P-6m2]_2D_[Monolayer]-[2dm-3941].json
data/materials/NbSe2-[Niobium_Diselenide]-HEX_[P6_3%2Fmmc]_3D_[Bulk]-[mp-2207].json
data/materials/Ni-[Nickel]-FCC_[Fm-3m]_3D_[Bulk]-[mp-23].json
data/materials/Pt-[Platinum]-FCC_[Fm-3m]_3D_[Bulk]-[mp-126].json
data/materials/Si-[Silicene]-HEX_[P-3m1]_2D_[Monolayer]-[2dm-5934].json
data/materials/Si-[Silicon]-FCC_[Fd-3m]_3D_[Bulk]-[mp-149].json
data/materials/Si-[Silicon_(100)_surface]-TRI_[P1]_2D_[Surface]-[mavrl-si-100].json
data/materials/Si-[Silicon_(100)_surface_(reconstructed)]-TRI_[P1]_2D_[Surface]-[mavrl-si-100-r].json
data/materials/SiGe-[Silicon-Germanium]-FCC_[F-43m]_3D_[Bulk]-[mp-1219182].json
data/materials/SiO2-[Cristobalite]-TET_[I-42d]_3D_[Bulk]-[mp-546794].json
data/materials/SiO2-[Quartz]-HEX_[P3_121]_3D_[Bulk]-[mp-7000].json
data/materials/SnO-[Tin_Oxide]-TET_[P4%2Fnmm]_3D_[Bulk]-[mp-2097].json
data/materials/SrTiO3-[Strontium_Titanate]-CUB_[Pm-3m]_3D_[Bulk]-[mp-5229].json
data/materials/Te2Mo-[Molybdenum_Telluride]-HEX_[P-6m2]_2D_[Monolayer]-[2dm-5370].json
data/materials/Te2Mo-[Molybdenum_Telluride]-HEX_[P6_3%2Fmmc]_3D_[Bulk]-[mp-602].json
data/materials/TiN-[Titanium_Nitride]-FCC_[Fm-3m]_3D_[Bulk]-[mp-492].json
data/materials/TiO2-[Titanium_Oxide]-TET_[P4_2%2Fmnm]_3D_[Bulk]-[mp-2657].json
data/materials/VO2-[Vanadium_IV_Oxide]-TET_[P4_2%2Fmnm]_3D_[Bulk]-[mp-19094].json
data/materials/WS2-[Tungsten_Disulfide]-HEX_[P-6m2]_2D_[Monolayer]-[2dm-3749].json
data/materials/WS2-[Tungsten_Disulfide]-HEX_[P6_3%2Fmmc]_3D_[Bulk]-[mp-224].json
data/materials/WSe2-[Tungsten_Diselenide]-HEX_[P-6m2]_2D_[Monolayer]-[2dm-3594].json
data/materials/WSe2-[Tungsten_Diselenide]-HEX_[P6_3%2Fmmc]_3D_[Bulk]-[mp-1821].json
data/materials/Y2O3-[Yttrium_III_Oxide]-MCLC_[C2%2Fm]_3D_[Bulk]-[mp-558573].json
data/materials/ZnO-[Zinc_Oxide]-HEX_[P6_3mc]_3D_[Bulk]-[mp-2133].json
data/materials/ZrO2-[Zirconium_Dioxide]-MCL_[P2_1%2Fc]_3D_[Bulk]-[mp-2858].json
data/methods/qm/wf/none/ao/pople/wave_function_lcao_pople_basis_set_6_31g.json
data/methods/qm/wf/none/psp/us/any_plane_wave_pseudopotential_method.json
data/methods/qm/wf/none/smearing/gaussian/plane_wave_norm_conserving_fully_relativistic_pseudopotential_conjugate_gradient_diagonalization_gaussian_smearing.json
data/methods/qm/wf/none/smearing/gaussian/plane_wave_norm_conserving_fully_relativistic_pseudopotential_davidson_diagonalization_gaussian_smearing.json
data/methods/qm/wf/none/smearing/gaussian/plane_wave_norm_conserving_pseudopotential_conjugate_gradient_diagonalization_gaussian_smearing.json
data/methods/qm/wf/none/smearing/gaussian/plane_wave_norm_conserving_pseudopotential_davidson_diagonalization_gaussian_smearing.json
data/methods/qm/wf/none/smearing/gaussian/plane_wave_projector_augmented_wave_pseudopotential_conjugate_gradient_diagonalization_gaussian_smearing.json
data/methods/qm/wf/none/smearing/gaussian/plane_wave_projector_augmented_wave_pseudopotential_davidson_diagonalization_gaussian_smearing.json
data/methods/qm/wf/none/smearing/gaussian/plane_wave_ultra_soft_pseudopotential_conjugate_gradient_diagonalization_gaussian_smearing.json
data/methods/qm/wf/none/smearing/gaussian/plane_wave_ultra_soft_pseudopotential_davidson_diagonalization_gaussian_smearing.json
data/methods/qm/wf/none/smearing/methfessel-paxton/plane_wave_norm_conserving_fully_relativistic_pseudopotential_conjugate_gradient_diagonalization_methfessel_paxton_smearing.json
data/methods/qm/wf/none/smearing/methfessel-paxton/plane_wave_norm_conserving_fully_relativistic_pseudopotential_davidson_diagonalization_methfessel_paxton_smearing.json
data/methods/qm/wf/none/smearing/methfessel-paxton/plane_wave_norm_conserving_pseudopotential_conjugate_gradient_diagonalization_methfessel_paxton_smearing.json
data/methods/qm/wf/none/smearing/methfessel-paxton/plane_wave_norm_conserving_pseudopotential_davidson_diagonalization_methfessel_paxton_smearing.json
data/methods/qm/wf/none/smearing/methfessel-paxton/plane_wave_projector_augmented_wave_pseudopotential_conjugate_gradient_diagonalization_methfessel_paxton_smearing.json
data/methods/qm/wf/none/smearing/methfessel-paxton/plane_wave_projector_augmented_wave_pseudopotential_davidson_diagonalization_methfessel_paxton_smearing.json
data/methods/qm/wf/none/smearing/methfessel-paxton/plane_wave_ultra_soft_pseudopotential_conjugate_gradient_diagonalization_methfessel_paxton_smearing.json
data/methods/qm/wf/none/smearing/methfessel-paxton/plane_wave_ultra_soft_pseudopotential_davidson_diagonalization_methfessel_paxton_smearing.json
data/methods/qm/wf/none/tetrahedron/linear/plane_wave_norm_conserving_fully_relativistic_pseudopotential_conjugate_gradient_diagonalization_linear_tetrahedron_method.json
data/methods/qm/wf/none/tetrahedron/linear/plane_wave_norm_conserving_fully_relativistic_pseudopotential_davidson_diagonalization_linear_tetrahedron_method.json
data/methods/qm/wf/none/tetrahedron/linear/plane_wave_norm_conserving_pseudopotential_conjugate_gradient_diagonalization_linear_tetrahedron_method.json
data/methods/qm/wf/none/tetrahedron/linear/plane_wave_norm_conserving_pseudopotential_davidson_diagonalization_linear_tetrahedron_method.json
data/methods/qm/wf/none/tetrahedron/linear/plane_wave_projector_augmented_wave_pseudopotential_conjugate_gradient_diagonalization_linear_tetrahedron_method.json
data/methods/qm/wf/none/tetrahedron/linear/plane_wave_projector_augmented_wave_pseudopotential_davidson_diagonalization_linear_tetrahedron_method.json
data/methods/qm/wf/none/tetrahedron/linear/plane_wave_ultra_soft_pseudopotential_conjugate_gradient_diagonalization_linear_tetrahedron_method.json
data/methods/qm/wf/none/tetrahedron/linear/plane_wave_ultra_soft_pseudopotential_davidson_diagonalization_linear_tetrahedron_method.json
data/models/pb/qm/abin/gw/evgw/evgw_pbe.json
data/models/pb/qm/abin/gw/evgw/evgw_pbe_soc.json
data/models/pb/qm/abin/gw/evgw/evgw_pbesol.json
data/models/pb/qm/abin/gw/evgw/evgw_pbesol_soc.json
data/models/pb/qm/abin/gw/evgw0/evgw0_pbe.json
data/models/pb/qm/abin/gw/evgw0/evgw0_pbe_soc.json
data/models/pb/qm/abin/gw/evgw0/evgw0_pbesol.json
data/models/pb/qm/abin/gw/evgw0/evgw0_pbesol_soc.json
data/models/pb/qm/abin/gw/g0w0/g0w0_pbe.json
data/models/pb/qm/abin/gw/g0w0/g0w0_pbe_soc.json
data/models/pb/qm/abin/gw/g0w0/g0w0_pbesol.json
data/models/pb/qm/abin/gw/g0w0/g0w0_pbesol_soc.json
data/models/pb/qm/dft/ksdft/gga/dft_gga_pbe.json
data/models/pb/qm/dft/ksdft/gga/dft_gga_pbe_collinear.json
data/models/pb/qm/dft/ksdft/gga/dft_gga_pbe_d3.json
data/models/pb/qm/dft/ksdft/gga/dft_gga_pbe_d3_collinear.json
data/models/pb/qm/dft/ksdft/gga/dft_gga_pbe_d3_soc.json
data/models/pb/qm/dft/ksdft/gga/dft_gga_pbe_soc.json
data/models/pb/qm/dft/ksdft/gga/dft_gga_pbe_u.json
data/models/pb/qm/dft/ksdft/gga/dft_gga_pbe_u_collinear.json
data/models/pb/qm/dft/ksdft/gga/dft_gga_pbe_u_soc.json
data/models/pb/qm/dft/ksdft/gga/dft_gga_pbesol.json
data/models/pb/qm/dft/ksdft/gga/dft_gga_pbesol_collinear.json
data/models/pb/qm/dft/ksdft/gga/dft_gga_pbesol_d3.json
data/models/pb/qm/dft/ksdft/gga/dft_gga_pbesol_d3_collinear.json
data/models/pb/qm/dft/ksdft/gga/dft_gga_pbesol_d3_soc.json
data/models/pb/qm/dft/ksdft/gga/dft_gga_pbesol_soc.json
data/models/pb/qm/dft/ksdft/gga/dft_gga_pbesol_u.json
data/models/pb/qm/dft/ksdft/gga/dft_gga_pbesol_u_collinear.json
data/models/pb/qm/dft/ksdft/gga/dft_gga_pbesol_u_soc.json
data/models/pb/qm/dft/ksdft/hybrid/dft_hybrid_b3lyp.json
data/models/pb/qm/dft/ksdft/hybrid/dft_hybrid_b3lyp_collinear.json
data/models/pb/qm/dft/ksdft/hybrid/dft_hybrid_b3lyp_d3.json
data/models/pb/qm/dft/ksdft/hybrid/dft_hybrid_b3lyp_d3_collinear.json
data/models/pb/qm/dft/ksdft/hybrid/dft_hybrid_b3lyp_d3_soc.json
data/models/pb/qm/dft/ksdft/hybrid/dft_hybrid_b3lyp_soc.json
data/models/pb/qm/dft/ksdft/hybrid/dft_hybrid_hse.json
data/models/pb/qm/dft/ksdft/hybrid/dft_hybrid_hse_collinear.json
data/models/pb/qm/dft/ksdft/hybrid/dft_hybrid_hse_d3.json
data/models/pb/qm/dft/ksdft/hybrid/dft_hybrid_hse_d3_collinear.json
data/models/pb/qm/dft/ksdft/hybrid/dft_hybrid_hse_d3_soc.json
data/models/pb/qm/dft/ksdft/hybrid/dft_hybrid_hse_soc.json
data/models/pb/qm/dft/ksdft/lda/dft_lda_pz.json
data/models/pb/qm/dft/ksdft/lda/dft_lda_pz_collinear.json
data/models/pb/qm/dft/ksdft/lda/dft_lda_pz_d3.json
data/models/pb/qm/dft/ksdft/lda/dft_lda_pz_d3_collinear.json
data/models/pb/qm/dft/ksdft/lda/dft_lda_pz_d3_soc.json
data/models/pb/qm/dft/ksdft/lda/dft_lda_pz_soc.json
data/models/pb/qm/dft/ksdft/lda/dft_lda_pz_u.json
data/models/pb/qm/dft/ksdft/lda/dft_lda_pz_u_collinear.json
data/models/pb/qm/dft/ksdft/lda/dft_lda_pz_u_soc.json
data/models/st/det/ml/re/none/regression.json
data/properties/band_structure.json
data/properties/valence_band_offset.json
data/workflows/subworkflows/espresso/average_electrostatic_potential_find_minima.json
data/workflows/subworkflows/espresso/average_electrostatic_potential_via_band_structure.json
data/workflows/subworkflows/espresso/band_gap.json
data/workflows/subworkflows/espresso/band_gap_hse_dos.json
data/workflows/subworkflows/espresso/band_structure.json
data/workflows/subworkflows/espresso/band_structure_dos.json
data/workflows/subworkflows/espresso/band_structure_hse.json
data/workflows/subworkflows/espresso/band_structure_magn.json
data/workflows/subworkflows/espresso/band_structure_soc.json
data/workflows/subworkflows/espresso/dielectric_tensor.json
data/workflows/subworkflows/espresso/dos.json
data/workflows/subworkflows/espresso/electronic_density_mesh.json
data/workflows/subworkflows/espresso/esm.json
data/workflows/subworkflows/espresso/esm_relax.json
data/workflows/subworkflows/espresso/espresso_extract_kpoints.json
data/workflows/subworkflows/espresso/espresso_xml_get_qpt_irr.json
data/workflows/subworkflows/espresso/fixed_cell_relaxation.json
data/workflows/subworkflows/espresso/gw_band_structure_band_gap_full_frequency.json
data/workflows/subworkflows/espresso/gw_band_structure_band_gap_plasmon_pole.json
data/workflows/subworkflows/espresso/kpoint_convergence.json
data/workflows/subworkflows/espresso/neb.json
data/workflows/subworkflows/espresso/ph_init_qpoints.json
data/workflows/subworkflows/espresso/ph_single_irr_qpt.json
data/workflows/subworkflows/espresso/phonon_dispersions.json
data/workflows/subworkflows/espresso/phonon_dos.json
data/workflows/subworkflows/espresso/phonon_dos_dispersion.json
data/workflows/subworkflows/espresso/phonon_reduce.json
data/workflows/subworkflows/espresso/post_processor.json
data/workflows/subworkflows/espresso/pre_processor.json
data/workflows/subworkflows/espresso/pw_scf.json
data/workflows/subworkflows/espresso/recalculate_bands.json
data/workflows/subworkflows/espresso/surface_energy.json
data/workflows/subworkflows/espresso/total_energy.json
data/workflows/subworkflows/espresso/valence_band_offset_calc_from_previous_esp_vbm.json
data/workflows/subworkflows/espresso/variable_cell_relaxation.json
data/workflows/subworkflows/espresso/zero_point_energy.json
data/workflows/subworkflows/nwchem/total_energy.json
data/workflows/subworkflows/python/python_script.json
data/workflows/subworkflows/python/ml/classification_tail.json
data/workflows/subworkflows/python/ml/clustering_tail.json
data/workflows/subworkflows/python/ml/regression_tail.json
data/workflows/subworkflows/python/ml/train_head.json
data/workflows/subworkflows/shell/batch_espresso_pwscf.json
data/workflows/subworkflows/shell/hello_world.json
data/workflows/subworkflows/vasp/band_gap.json
data/workflows/subworkflows/vasp/band_structure.json
data/workflows/subworkflows/vasp/band_structure_dos.json
data/workflows/subworkflows/vasp/dos.json
data/workflows/subworkflows/vasp/fixed_cell_relaxation.json
data/workflows/subworkflows/vasp/initial_final_total_energies.json
data/workflows/subworkflows/vasp/kpoint_convergence.json
data/workflows/subworkflows/vasp/neb_subworkflow.json
data/workflows/subworkflows/vasp/prepare_images.json
data/workflows/subworkflows/vasp/recalculate_bands.json
data/workflows/subworkflows/vasp/surface_energy.json
data/workflows/subworkflows/vasp/total_energy.json
data/workflows/subworkflows/vasp/variable_cell_relaxation.json
data/workflows/subworkflows/vasp/zero_point_energy.json
data/workflows/workflows/espresso/band_gap.json
data/workflows/workflows/espresso/band_gap_dos_hse.json
data/workflows/workflows/espresso/band_structure.json
data/workflows/workflows/espresso/band_structure_dos.json
data/workflows/workflows/espresso/band_structure_hse.json
data/workflows/workflows/espresso/band_structure_magn.json
data/workflows/workflows/espresso/band_structure_soc.json
data/workflows/workflows/espresso/dielectric_tensor.json
data/workflows/workflows/espresso/dos.json
data/workflows/workflows/espresso/electronic_density_mesh.json
data/workflows/workflows/espresso/esm.json
data/workflows/workflows/espresso/esm_relax.json
data/workflows/workflows/espresso/fixed_cell_relaxation.json
data/workflows/workflows/espresso/gw_band_structure_band_gap_full_frequency.json
data/workflows/workflows/espresso/gw_band_structure_band_gap_plasmon_pole.json
data/workflows/workflows/espresso/kpoint_convergence.json
data/workflows/workflows/espresso/neb.json
data/workflows/workflows/espresso/phonon_dispersions.json
data/workflows/workflows/espresso/phonon_dos.json
data/workflows/workflows/espresso/phonon_dos_dispersion.json
data/workflows/workflows/espresso/phonon_map.json
data/workflows/workflows/espresso/recalculate_bands.json
data/workflows/workflows/espresso/surface_energy.json
data/workflows/workflows/espresso/total_energy.json
data/workflows/workflows/espresso/valence_band_offset.json
data/workflows/workflows/espresso/variable_cell_relaxation.json
data/workflows/workflows/espresso/zero_point_energy.json
data/workflows/workflows/nwchem/total_energy.json
data/workflows/workflows/python/python_script.json
data/workflows/workflows/python/ml/classification_workflow.json
data/workflows/workflows/python/ml/clustering_workflow.json
data/workflows/workflows/python/ml/regression_workflow.json
data/workflows/workflows/shell/batch_espresso_pwscf.json
data/workflows/workflows/shell/hello_world.json
data/workflows/workflows/vasp/band_gap.json
data/workflows/workflows/vasp/band_structure.json
data/workflows/workflows/vasp/band_structure_dos.json
data/workflows/workflows/vasp/dos.json
data/workflows/workflows/vasp/fixed_cell_relaxation.json
data/workflows/workflows/vasp/kpoint_convergence.json
data/workflows/workflows/vasp/neb.json
data/workflows/workflows/vasp/recalculate_bands.json
data/workflows/workflows/vasp/surface_energy.json
data/workflows/workflows/vasp/total_energy.json
data/workflows/workflows/vasp/variable_cell_relaxation.json
data/workflows/workflows/vasp/zero_point_energy.json
scripts/utils.ts
scripts/applications/build_applications.ts
scripts/materials/build_materials.ts
scripts/materials/create_materials.py
scripts/methods/build_methods.ts
scripts/models/build_model_method_map.ts
scripts/models/build_models.ts
scripts/processors/ApplicationsProcessor.ts
scripts/processors/BaseModelMethodProcessor.ts
scripts/processors/BaseWorkflowSubworkflowProcessor.ts
scripts/processors/CategorizedEntityProcessor.ts
scripts/processors/EntityProcessor.ts
scripts/processors/MaterialsProcessor.ts
scripts/processors/MethodsProcessor.ts
scripts/processors/ModelsProcessor.ts
scripts/processors/PropertiesProcessor.ts
scripts/processors/SubworkflowsProcessor.ts
scripts/processors/WorkflowsProcessor.ts
scripts/properties/build_properties.ts
scripts/workflows/build_workflows.ts
src/__init__.py
src/js/application.ts
src/js/applicationMethod.ts
src/js/applicationModel.ts
src/js/base.ts
src/js/cli.ts
src/js/index.ts
src/js/material.ts
src/js/method.ts
src/js/model.ts
src/js/modelMethodFilter.ts
src/js/property.ts
src/js/workflow.ts
src/js/types/application.ts
src/js/types/applicationFilter.ts
src/js/types/method.ts
src/js/types/model.ts
src/js/types/modelMethodFilter.ts
src/js/types/standata.ts
src/js/utils/applicationFilter.ts
src/js/utils/applicationVersionMap.ts
src/js/utils/category.ts
src/py/__init__.py
src/py/mat3ra/standata/__init__.py
src/py/mat3ra/standata/base.py
src/py/mat3ra/standata/core.py
src/py/mat3ra/standata/materials.py
src/py/mat3ra/standata/workflows.py
src/py/mat3ra/standata/build/__init__.py
src/py/mat3ra/standata/build/builder.py
src/py/mat3ra/standata/build/cli.py
src/py/mat3ra/standata/data/__init__.py
src/py/mat3ra/standata/data/applications.py
src/py/mat3ra/standata/data/materials.py
src/py/mat3ra/standata/data/methods.py
src/py/mat3ra/standata/data/models.py
src/py/mat3ra/standata/data/properties.py
src/py/mat3ra/standata/data/subworkflows.py
src/py/mat3ra/standata/data/workflows.py
src/py/mat3ra_standata.egg-info/PKG-INFO
src/py/mat3ra_standata.egg-info/SOURCES.txt
src/py/mat3ra_standata.egg-info/dependency_links.txt
src/py/mat3ra_standata.egg-info/entry_points.txt
src/py/mat3ra_standata.egg-info/requires.txt
src/py/mat3ra_standata.egg-info/top_level.txt
tests/js/application.test.ts
tests/js/applicationMethod.test.ts
tests/js/applicationModel.test.ts
tests/js/babel-register.js
tests/js/base.test.ts
tests/js/material.test.ts
tests/js/method.test.ts
tests/js/model.test.ts
tests/js/modelMethodFilter.test.ts
tests/js/property.test.ts
tests/js/ui.test.ts
tests/js/workflow.test.ts
tests/js/fixtures/BN-[Hexagonal_Boron_Nitride]-HEX_[P6%2Fmmm]_2D_[Monolayer]-[2dm-4991].json
tests/js/fixtures/C-[Graphene]-HEX_[P6%2Fmmm]_2D_[Monolayer]-[2dm-3993].json
tests/js/fixtures/NaCl-[Sodium_Chloride]-FCC_[Fm-3m]_3D_[Bulk]-[mp-22862].json
tests/js/fixtures/Si-[Silicon]-FCC_[Fd-3m]_3D_[Bulk]-[mp-149].json
tests/js/fixtures/WS2-[Tungsten_Disulfide]-HEX_[P-6m2]_2D_[Monolayer]-[2dm-3749].json
tests/js/fixtures/band_structure.json
tests/js/fixtures/espresso_gnu_6.3.json
tests/js/fixtures/total_energy.json
tests/py/unit/__init__.py
tests/py/unit/conftest.py
tests/py/unit/test_cli.py
tests/py/unit/test_data.py
tests/py/unit/test_materials_data.py
tests/py/unit/test_standata_build.py
ui/build-config.ts
ui/assets/method.yml
ui/assets/model.yml
ui/assets/manifest/names_map.yml
ui/assets/manifest/ui_schema_titles.yml
ui/assets/method/linalg.yml
ui/assets/method/opt.yml
ui/assets/method/qm.yml
ui/assets/method/linalg/diag.yml
ui/assets/method/linalg/diag/davidson.yml
ui/assets/method/opt/diff.yml
ui/assets/method/opt/diff/ordern.yml
ui/assets/method/opt/diff/ordern/cg.yml
ui/assets/method/qm/wf.yml
ui/assets/method/qm/wf/ao.yml
ui/assets/method/qm/wf/psp.yml
ui/assets/method/qm/wf/pw.yml
ui/assets/method/qm/wf/smearing.yml
ui/assets/method/qm/wf/tetrahedron.yml
ui/assets/method/qm/wf/psp/nc-fr.yml
ui/assets/method/qm/wf/psp/nc.yml
ui/assets/method/qm/wf/psp/paw.yml
ui/assets/method/qm/wf/psp/us.yml
ui/assets/method/qm/wf/smearing/gaussian.yml
ui/assets/method/qm/wf/smearing/methfessel_paxton.yml
ui/assets/method/qm/wf/tetrahedron/bloechl.yml
ui/assets/method/qm/wf/tetrahedron/linear.yml
ui/assets/method/qm/wf/tetrahedron/optimized.yml
ui/assets/model/pb.yml
ui/assets/model/pb/qm.yml
ui/assets/model/pb/qm/abin.yml
ui/assets/model/pb/qm/dft.yml
ui/assets/model/pb/qm/abin/gw.yml
ui/assets/model/pb/qm/abin/gw/evgw.yml
ui/assets/model/pb/qm/abin/gw/evgw0.yml
ui/assets/model/pb/qm/abin/gw/g0w0.yml
ui/assets/model/pb/qm/dft/ksdft.yml
ui/assets/model/pb/qm/dft/ksdft/gga.yml
ui/assets/model/pb/qm/dft/ksdft/hybrid.yml
ui/assets/model/pb/qm/dft/ksdft/lda.yml
ui/assets/model/pb/qm/dft/ksdft/mgga.yml
ui/data/methodTree.json
ui/data/modelTree.json
ui/data/schemas.json
ui/scripts/build_ui_trees.ts
ui/types/uiTree.ts