.babelrc
.eslintrc.json
.gitignore
.mocharc.json
.nycrc
.pre-commit-config.yaml
.prettierrc
.yamllint.yml
LICENSE.md
README.md
build-config.js
build_runtime_data.js
create_materials.py
package-lock.json
package.json
pyproject.toml
tsconfig.json
.github/workflows/cicd.yml
applications/applicationVersionsMapByApplication.json
applications/executableFlavorMapByApplication.json
applications/modelMethodMapByApplication.json
applications/templatesList.json
applications/data/categories.yml
applications/data/espresso/espresso_gnu_6.3.json
applications/data/espresso/espresso_gnu_7.4.json
applications/data/espresso/espresso_intel_6.3.json
applications/scripts/build_applications.ts
applications/sources/applications/application_data.yml
applications/sources/applications/espresso.yml
applications/sources/assets/espresso/pw_scf.j2.in
applications/sources/assets/espresso/pw_vc_relax.j2.in
applications/sources/executables/tree.yml
applications/sources/executables/espresso/pw.x.yml
applications/sources/methods/espresso/6.3.yml
applications/sources/models/espresso/6.3.yml
applications/sources/templates/templates.yml
applications/sources/templates/espresso/pw.x.yml
materials/Al2O3-[Sapphire]-RHL_[R-3c]_3D_[Bulk]-[mp-1143].json
materials/AlN-[Aluminum_Nitride]-HEX_[P6_3mc]_3D_[Bulk]-[mp-661].json
materials/Au-[Gold]-FCC_[Fm-3m]_3D_[Bulk]-[mp-81].json
materials/BN-[Boron_Nitride]-HEX_[P6_3%2Fmmc]_3D_[Bulk]-[mp-7991].json
materials/BN-[Hexagonal_Boron_Nitride]-HEX_[P6%2Fmmm]_2D_[Monolayer]-[2dm-4991].json
materials/C-[Diamond]-FCC_[Fd-3m]_3D_[Bulk]-[mp-66].json
materials/C-[Graphene]-HEX_[P6%2Fmmm]_2D_[Monolayer]-[2dm-3993].json
materials/C-[Graphene_Zigzag_Nanoribbon_(W=4_L=10)]-ORC_[Pmm2]_2D_[Nanoribbon]-[m3-z53HK5wLAvRoWDwr6].json
materials/C-[Graphite]-HEX_[P6_3%2Fmmc]_3D_[Bulk]-[mp-48].json
materials/Cu-[Copper]-FCC_[Fm-3m]_3D_[Bulk]-[mp-30].json
materials/GaAs-[Gallium_Arsenide]-FCC_[F-43m]_3D_[Bulk]-[mp-2534].json
materials/GaN-[Gallium_Nitride]-HEX_[P6_3mc]_3D_[Bulk]-[mp-804].json
materials/Ge-[Germanium]-FCC_[Fd-3m]_3D_[Bulk]-[mp-32].json
materials/HfO2-[Hafnium_IV_Oxide]-FCC_[Fm-3m]_3D_[Bulk]-[mp-550893].json
materials/HfO2-[Hafnium_IV_Oxide]-MCL_[P2_1%2Fc]_3D_[Bulk]-[mp-352].json
materials/HfO2-[Hafnium_IV_Oxide]-ORC_[Pnma]_3D_[Bulk]-[mp-741].json
materials/MoS2-[Molybdenum_Disulfide]-HEX_[P-6m2]_2D_[Monolayer]-[2dm-3150].json
materials/MoS2-[Molybdenum_Disulfide]-HEX_[P_3%2Fmmc]_3D_[Bulk]-[mp-2815].json
materials/NaCl-[Sodium_Chloride]-FCC_[Fm-3m]_3D_[Bulk]-[mp-22862].json
materials/NbS2-[Niobium_Disulfide]-HEX_[P-6m2]_2D_[Monolayer]-[2dm-3019].json
materials/NbS2-[Niobium_Disulfide]-HEX_[P6_3%2Fmmc]_3D_[Bulk]-[mp-10033].json
materials/NbSe2-[Niobium_Diselenide]-HEX_[P-6m2]_2D_[Monolayer]-[2dm-3941].json
materials/NbSe2-[Niobium_Diselenide]-HEX_[P6_3%2Fmmc]_3D_[Bulk]-[mp-2207].json
materials/Ni-[Nickel]-FCC_[Fm-3m]_3D_[Bulk]-[mp-23].json
materials/Pt-[Platinum]-FCC_[Fm-3m]_3D_[Bulk]-[mp-126].json
materials/Si-[Silicene]-HEX_[P-3m1]_2D_[Monolayer]-[2dm-5934].json
materials/Si-[Silicon]-FCC_[Fd-3m]_3D_[Bulk]-[mp-149].json
materials/Si-[Silicon_(100)_surface]-TRI_[P1]_2D_[Surface]-[mavrl-si-100].json
materials/Si-[Silicon_(100)_surface_(reconstructed)]-TRI_[P1]_2D_[Surface]-[mavrl-si-100-r].json
materials/SiGe-[Silicon-Germanium]-FCC_[F-43m]_3D_[Bulk]-[mp-1219182].json
materials/SiO2-[Cristobalite]-TET_[I-42d]_3D_[Bulk]-[mp-546794].json
materials/SiO2-[Quartz]-HEX_[P3_121]_3D_[Bulk]-[mp-7000].json
materials/SnO-[Tin_Oxide]-TET_[P4%2Fnmm]_3D_[Bulk]-[mp-2097].json
materials/SrTiO3-[Strontium_Titanate]-CUB_[Pm-3m]_3D_[Bulk]-[mp-5229].json
materials/Te2Mo-[Molybdenum_Telluride]-HEX_[P-6m2]_2D_[Monolayer]-[2dm-5370].json
materials/Te2Mo-[Molybdenum_Telluride]-HEX_[P6_3%2Fmmc]_3D_[Bulk]-[mp-602].json
materials/TiN-[Titanium_Nitride]-FCC_[Fm-3m]_3D_[Bulk]-[mp-492].json
materials/TiO2-[Titanium_Oxide]-TET_[P4_2%2Fmnm]_3D_[Bulk]-[mp-2657].json
materials/VO2-[Vanadium_IV_Oxide]-TET_[P4_2%2Fmnm]_3D_[Bulk]-[mp-19094].json
materials/WS2-[Tungsten_Disulfide]-HEX_[P-6m2]_2D_[Monolayer]-[2dm-3749].json
materials/WS2-[Tungsten_Disulfide]-HEX_[P6_3%2Fmmc]_3D_[Bulk]-[mp-224].json
materials/WSe2-[Tungsten_Diselenide]-HEX_[P-6m2]_2D_[Monolayer]-[2dm-3594].json
materials/WSe2-[Tungsten_Diselenide]-HEX_[P6_3%2Fmmc]_3D_[Bulk]-[mp-1821].json
materials/Y2O3-[Yttrium_III_Oxide]-MCLC_[C2%2Fm]_3D_[Bulk]-[mp-558573].json
materials/ZnO-[Zinc_Oxide]-HEX_[P6_3mc]_3D_[Bulk]-[mp-2133].json
materials/ZrO2-[Zirconium_Dioxide]-MCL_[P2_1%2Fc]_3D_[Bulk]-[mp-2858].json
materials/categories.yml
materials/sources/2dm-3019.poscar
materials/sources/2dm-3150.poscar
materials/sources/2dm-3594.poscar
materials/sources/2dm-3749.poscar
materials/sources/2dm-3941.poscar
materials/sources/2dm-3993.poscar
materials/sources/2dm-4991.poscar
materials/sources/2dm-5370.poscar
materials/sources/2dm-5934.poscar
materials/sources/m3-z53HK5wLAvRoWDwr6.poscar
materials/sources/manifest.yml
materials/sources/mavrl-si-100-r.poscar
materials/sources/mavrl-si-100.poscar
materials/sources/mp-10033.poscar
materials/sources/mp-1143.poscar
materials/sources/mp-1219182.poscar
materials/sources/mp-126.poscar
materials/sources/mp-149.poscar
materials/sources/mp-1821.poscar
materials/sources/mp-19094.poscar
materials/sources/mp-2097.poscar
materials/sources/mp-2133.poscar
materials/sources/mp-2207.poscar
materials/sources/mp-224.poscar
materials/sources/mp-22862.poscar
materials/sources/mp-23.poscar
materials/sources/mp-2534.poscar
materials/sources/mp-2657.poscar
materials/sources/mp-2815.poscar
materials/sources/mp-2858.poscar
materials/sources/mp-30.poscar
materials/sources/mp-32.poscar
materials/sources/mp-352.poscar
materials/sources/mp-48.poscar
materials/sources/mp-492.poscar
materials/sources/mp-5229.poscar
materials/sources/mp-546794.poscar
materials/sources/mp-550893.poscar
materials/sources/mp-558573.poscar
materials/sources/mp-602.poscar
materials/sources/mp-66.poscar
materials/sources/mp-661.poscar
materials/sources/mp-7000.poscar
materials/sources/mp-741.poscar
materials/sources/mp-7991.poscar
materials/sources/mp-804.poscar
materials/sources/mp-81.poscar
methods/data/categories.yml
methods/data/pw/plane_wave_norm_conserving_pseudopotential_conjugate_gradient_diagonalization_gaussian_smearing.json
methods/data/pw/plane_wave_norm_conserving_pseudopotential_conjugate_gradient_diagonalization_linear_tetrahedron_method.json
methods/scripts/buildUtils.ts
methods/scripts/build_methods.ts
methods/sources/pw_methods.yml
methods/sources/units/diagonalization.yml
methods/sources/units/occupations.yml
methods/sources/units/psp.yml
methods/sources/units/pw.yml
models/data/categories.yml
models/data/modelMethodMap.json
models/data/lda/dft_lda_pz.json
models/data/lda/dft_lda_pz_collinear.json
models/data/lda/dft_lda_pz_d3.json
models/data/lda/dft_lda_pz_d3_collinear.json
models/data/lda/dft_lda_pz_d3_soc.json
models/data/lda/dft_lda_pz_soc.json
models/data/lda/dft_lda_pz_u.json
models/data/lda/dft_lda_pz_u_collinear.json
models/data/lda/dft_lda_pz_u_soc.json
models/scripts/build_model_method_map.ts
models/scripts/build_models.ts
models/sources/lda.yml
models/sources/modelMethodMap.yml
properties/band_structure.json
properties/categories.yml
properties/valence_band_offset.json
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/utils/applicationFilter.ts
src/js/utils/applicationVersionMap.ts
src/js/utils/category.ts
src/js/utils/modelMethodMapConverter.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/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/applicationVersionsMapByApplication.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_materials_data.py
tests/py/unit/test_standata_build.py
workflows/workflowSubforkflowMapByApplication.json
workflows/scripts/build_workflows.js
workflows/sources/subworkflows/espresso/total_energy.yml
workflows/sources/subworkflows/espresso/variable_cell_relaxation.yml
workflows/sources/workflows/espresso/total_energy.yml
workflows/sources/workflows/espresso/variable_cell_relaxation.yml
workflows/subworkflows/categories.yml
workflows/subworkflows/espresso/total_energy.json
workflows/subworkflows/espresso/variable_cell_relaxation.json
workflows/workflows/categories.yml
workflows/workflows/espresso/total_energy.json
workflows/workflows/espresso/variable_cell_relaxation.json