mat3ra-esse 2024.4.8.post4__tar.gz → 2024.4.8.post6__tar.gz
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- {mat3ra-esse-2024.4.8.post4 → mat3ra-esse-2024.4.8.post6}/PKG-INFO +9 -7
- {mat3ra-esse-2024.4.8.post4 → mat3ra-esse-2024.4.8.post6}/README.md +8 -6
- {mat3ra-esse-2024.4.8.post4 → mat3ra-esse-2024.4.8.post6}/package.json +1 -1
- {mat3ra-esse-2024.4.8.post4 → mat3ra-esse-2024.4.8.post6}/schema/3pse/db/nist_jarvis/2024.3.13/db_entry.json +1 -1
- {mat3ra-esse-2024.4.8.post4 → mat3ra-esse-2024.4.8.post6}/schema/system/iframe_message.json +9 -0
- {mat3ra-esse-2024.4.8.post4 → mat3ra-esse-2024.4.8.post6}/src/py/mat3ra/esse/data/schemas.py +1 -1
- {mat3ra-esse-2024.4.8.post4 → mat3ra-esse-2024.4.8.post6}/src/py/mat3ra_esse.egg-info/PKG-INFO +9 -7
- {mat3ra-esse-2024.4.8.post4 → mat3ra-esse-2024.4.8.post6}/tests/js/validate.ts +4 -2
- {mat3ra-esse-2024.4.8.post4 → mat3ra-esse-2024.4.8.post6}/.babelrc +0 -0
- {mat3ra-esse-2024.4.8.post4 → mat3ra-esse-2024.4.8.post6}/.eslintrc.json +0 -0
- {mat3ra-esse-2024.4.8.post4 → mat3ra-esse-2024.4.8.post6}/.github/workflows/cicd.yml +0 -0
- {mat3ra-esse-2024.4.8.post4 → mat3ra-esse-2024.4.8.post6}/.gitignore +0 -0
- {mat3ra-esse-2024.4.8.post4 → mat3ra-esse-2024.4.8.post6}/.husky/pre-commit +0 -0
- {mat3ra-esse-2024.4.8.post4 → mat3ra-esse-2024.4.8.post6}/.mocharc.json +0 -0
- {mat3ra-esse-2024.4.8.post4 → mat3ra-esse-2024.4.8.post6}/.pre-commit-config.yaml +0 -0
- {mat3ra-esse-2024.4.8.post4 → mat3ra-esse-2024.4.8.post6}/.prettierrc +0 -0
- {mat3ra-esse-2024.4.8.post4 → mat3ra-esse-2024.4.8.post6}/LICENSE.md +0 -0
- {mat3ra-esse-2024.4.8.post4 → mat3ra-esse-2024.4.8.post6}/build_schemas.py +0 -0
- {mat3ra-esse-2024.4.8.post4 → mat3ra-esse-2024.4.8.post6}/build_schemas.ts +0 -0
- {mat3ra-esse-2024.4.8.post4 → mat3ra-esse-2024.4.8.post6}/compile_ts.ts +0 -0
- {mat3ra-esse-2024.4.8.post4 → mat3ra-esse-2024.4.8.post6}/docs/README.md +0 -0
- {mat3ra-esse-2024.4.8.post4 → mat3ra-esse-2024.4.8.post6}/example/3pse/db/nist_jarvis/2024.3.13/db_entry.json +0 -0
- {mat3ra-esse-2024.4.8.post4 → mat3ra-esse-2024.4.8.post6}/example/3pse/file/applications/espresso/7.2/pw.x.json +0 -0
- {mat3ra-esse-2024.4.8.post4 → mat3ra-esse-2024.4.8.post6}/example/core/abstract/2d_data.json +0 -0
- {mat3ra-esse-2024.4.8.post4 → mat3ra-esse-2024.4.8.post6}/example/core/abstract/2d_plot.json +0 -0
- {mat3ra-esse-2024.4.8.post4 → mat3ra-esse-2024.4.8.post6}/example/core/abstract/3d_grid.json +0 -0
- {mat3ra-esse-2024.4.8.post4 → mat3ra-esse-2024.4.8.post6}/example/core/abstract/3d_tensor.json +0 -0
- {mat3ra-esse-2024.4.8.post4 → mat3ra-esse-2024.4.8.post6}/example/core/abstract/3d_vector_basis.json +0 -0
- {mat3ra-esse-2024.4.8.post4 → mat3ra-esse-2024.4.8.post6}/example/core/abstract/point.json +0 -0
- {mat3ra-esse-2024.4.8.post4 → mat3ra-esse-2024.4.8.post6}/example/core/abstract/vector.json +0 -0
- {mat3ra-esse-2024.4.8.post4 → mat3ra-esse-2024.4.8.post6}/example/core/primitive/1d_data_series.json +0 -0
- {mat3ra-esse-2024.4.8.post4 → mat3ra-esse-2024.4.8.post6}/example/core/primitive/3d_lattice.json +0 -0
- {mat3ra-esse-2024.4.8.post4 → mat3ra-esse-2024.4.8.post6}/example/core/primitive/array_of_3_booleans.json +0 -0
- {mat3ra-esse-2024.4.8.post4 → mat3ra-esse-2024.4.8.post6}/example/core/primitive/array_of_3_numbers.json +0 -0
- {mat3ra-esse-2024.4.8.post4 → mat3ra-esse-2024.4.8.post6}/example/core/primitive/array_of_ids.json +0 -0
- {mat3ra-esse-2024.4.8.post4 → mat3ra-esse-2024.4.8.post6}/example/core/primitive/axis.json +0 -0
- {mat3ra-esse-2024.4.8.post4 → mat3ra-esse-2024.4.8.post6}/example/core/primitive/scalar.json +0 -0
- {mat3ra-esse-2024.4.8.post4 → mat3ra-esse-2024.4.8.post6}/example/core/primitive/string.json +0 -0
- {mat3ra-esse-2024.4.8.post4 → mat3ra-esse-2024.4.8.post6}/example/core/reference/experiment/condition.json +0 -0
- {mat3ra-esse-2024.4.8.post4 → mat3ra-esse-2024.4.8.post6}/example/core/reference/experiment/location.json +0 -0
- {mat3ra-esse-2024.4.8.post4 → mat3ra-esse-2024.4.8.post6}/example/core/reference/experiment.json +0 -0
- {mat3ra-esse-2024.4.8.post4 → mat3ra-esse-2024.4.8.post6}/example/core/reference/literature/name.json +0 -0
- {mat3ra-esse-2024.4.8.post4 → mat3ra-esse-2024.4.8.post6}/example/core/reference/literature/pages.json +0 -0
- {mat3ra-esse-2024.4.8.post4 → mat3ra-esse-2024.4.8.post6}/example/core/reference/literature.json +0 -0
- {mat3ra-esse-2024.4.8.post4 → mat3ra-esse-2024.4.8.post6}/example/core/reference/modeling/exabyte.json +0 -0
- {mat3ra-esse-2024.4.8.post4 → mat3ra-esse-2024.4.8.post6}/example/core/reference/modeling.json +0 -0
- {mat3ra-esse-2024.4.8.post4 → mat3ra-esse-2024.4.8.post6}/example/core/reference.json +0 -0
- {mat3ra-esse-2024.4.8.post4 → mat3ra-esse-2024.4.8.post6}/example/core/reusable/atomic_vectors.json +0 -0
- {mat3ra-esse-2024.4.8.post4 → mat3ra-esse-2024.4.8.post6}/example/core/reusable/band_gap.json +0 -0
- {mat3ra-esse-2024.4.8.post4 → mat3ra-esse-2024.4.8.post6}/example/core/reusable/energy.json +0 -0
- {mat3ra-esse-2024.4.8.post4 → mat3ra-esse-2024.4.8.post6}/example/core/reusable/file_metadata.json +0 -0
- {mat3ra-esse-2024.4.8.post4 → mat3ra-esse-2024.4.8.post6}/example/core/reusable/object_storage_container_data.json +0 -0
- {mat3ra-esse-2024.4.8.post4 → mat3ra-esse-2024.4.8.post6}/example/element.json +0 -0
- {mat3ra-esse-2024.4.8.post4 → mat3ra-esse-2024.4.8.post6}/example/job/compute.json +0 -0
- {mat3ra-esse-2024.4.8.post4 → mat3ra-esse-2024.4.8.post6}/example/job.json +0 -0
- {mat3ra-esse-2024.4.8.post4 → mat3ra-esse-2024.4.8.post6}/example/material.json +0 -0
- {mat3ra-esse-2024.4.8.post4 → mat3ra-esse-2024.4.8.post6}/example/method/categorized_method.json +0 -0
- {mat3ra-esse-2024.4.8.post4 → mat3ra-esse-2024.4.8.post6}/example/method/method_parameters.json +0 -0
- {mat3ra-esse-2024.4.8.post4 → mat3ra-esse-2024.4.8.post6}/example/method.json +0 -0
- {mat3ra-esse-2024.4.8.post4 → mat3ra-esse-2024.4.8.post6}/example/methods_directory/legacy/localorbital.json +0 -0
- {mat3ra-esse-2024.4.8.post4 → mat3ra-esse-2024.4.8.post6}/example/methods_directory/legacy/pseudopotential.json +0 -0
- {mat3ra-esse-2024.4.8.post4 → mat3ra-esse-2024.4.8.post6}/example/methods_directory/legacy/regression.json +0 -0
- {mat3ra-esse-2024.4.8.post4 → mat3ra-esse-2024.4.8.post6}/example/methods_directory/legacy/unknown.json +0 -0
- {mat3ra-esse-2024.4.8.post4 → mat3ra-esse-2024.4.8.post6}/example/methods_directory/mathematical/cg.json +0 -0
- {mat3ra-esse-2024.4.8.post4 → mat3ra-esse-2024.4.8.post6}/example/methods_directory/mathematical/regression.json +0 -0
- {mat3ra-esse-2024.4.8.post4 → mat3ra-esse-2024.4.8.post6}/example/methods_directory/physical/ao/dunning.json +0 -0
- {mat3ra-esse-2024.4.8.post4 → mat3ra-esse-2024.4.8.post6}/example/methods_directory/physical/psp/file.json +0 -0
- {mat3ra-esse-2024.4.8.post4 → mat3ra-esse-2024.4.8.post6}/example/methods_directory/physical/psp.json +0 -0
- {mat3ra-esse-2024.4.8.post4 → mat3ra-esse-2024.4.8.post6}/example/methods_directory/physical/pw.json +0 -0
- {mat3ra-esse-2024.4.8.post4 → mat3ra-esse-2024.4.8.post6}/example/methods_directory/physical/smearing.json +0 -0
- {mat3ra-esse-2024.4.8.post4 → mat3ra-esse-2024.4.8.post6}/example/methods_directory/physical/tetrahedron.json +0 -0
- {mat3ra-esse-2024.4.8.post4 → mat3ra-esse-2024.4.8.post6}/example/model/categorized_model.json +0 -0
- {mat3ra-esse-2024.4.8.post4 → mat3ra-esse-2024.4.8.post6}/example/model/model_parameters.json +0 -0
- {mat3ra-esse-2024.4.8.post4 → mat3ra-esse-2024.4.8.post6}/example/model.json +0 -0
- {mat3ra-esse-2024.4.8.post4 → mat3ra-esse-2024.4.8.post6}/example/models_category/pb/qm/abin/gw.json +0 -0
- {mat3ra-esse-2024.4.8.post4 → mat3ra-esse-2024.4.8.post6}/example/models_category/pb/qm/dft/ksdft.json +0 -0
- {mat3ra-esse-2024.4.8.post4 → mat3ra-esse-2024.4.8.post6}/example/models_category/pb/qm/semp.json +0 -0
- {mat3ra-esse-2024.4.8.post4 → mat3ra-esse-2024.4.8.post6}/example/models_directory/gga.json +0 -0
- {mat3ra-esse-2024.4.8.post4 → mat3ra-esse-2024.4.8.post6}/example/models_directory/gw.json +0 -0
- {mat3ra-esse-2024.4.8.post4 → mat3ra-esse-2024.4.8.post6}/example/models_directory/hybrid.json +0 -0
- {mat3ra-esse-2024.4.8.post4 → mat3ra-esse-2024.4.8.post6}/example/models_directory/lda.json +0 -0
- {mat3ra-esse-2024.4.8.post4 → mat3ra-esse-2024.4.8.post6}/example/models_directory/legacy/dft.json +0 -0
- {mat3ra-esse-2024.4.8.post4 → mat3ra-esse-2024.4.8.post6}/example/models_directory/legacy/ml.json +0 -0
- {mat3ra-esse-2024.4.8.post4 → mat3ra-esse-2024.4.8.post6}/example/models_directory/legacy/unknown.json +0 -0
- {mat3ra-esse-2024.4.8.post4 → mat3ra-esse-2024.4.8.post6}/example/models_directory/re.json +0 -0
- {mat3ra-esse-2024.4.8.post4 → mat3ra-esse-2024.4.8.post6}/example/project.json +0 -0
- {mat3ra-esse-2024.4.8.post4 → mat3ra-esse-2024.4.8.post6}/example/properties_directory/electronic_configuration.json +0 -0
- {mat3ra-esse-2024.4.8.post4 → mat3ra-esse-2024.4.8.post6}/example/properties_directory/elemental/atomic_radius.json +0 -0
- {mat3ra-esse-2024.4.8.post4 → mat3ra-esse-2024.4.8.post6}/example/properties_directory/elemental/electronegativity.json +0 -0
- {mat3ra-esse-2024.4.8.post4 → mat3ra-esse-2024.4.8.post6}/example/properties_directory/elemental/ionization_potential.json +0 -0
- {mat3ra-esse-2024.4.8.post4 → mat3ra-esse-2024.4.8.post6}/example/properties_directory/non-scalar/band_gaps.json +0 -0
- {mat3ra-esse-2024.4.8.post4 → mat3ra-esse-2024.4.8.post6}/example/properties_directory/non-scalar/band_structure.json +0 -0
- {mat3ra-esse-2024.4.8.post4 → mat3ra-esse-2024.4.8.post6}/example/properties_directory/non-scalar/charge_density_profile.json +0 -0
- {mat3ra-esse-2024.4.8.post4 → mat3ra-esse-2024.4.8.post6}/example/properties_directory/non-scalar/density_of_states.json +0 -0
- {mat3ra-esse-2024.4.8.post4 → mat3ra-esse-2024.4.8.post6}/example/properties_directory/non-scalar/dielectric_tensor.json +0 -0
- {mat3ra-esse-2024.4.8.post4 → mat3ra-esse-2024.4.8.post6}/example/properties_directory/non-scalar/file_content.json +0 -0
- {mat3ra-esse-2024.4.8.post4 → mat3ra-esse-2024.4.8.post6}/example/properties_directory/non-scalar/hubbard_u.json +0 -0
- {mat3ra-esse-2024.4.8.post4 → mat3ra-esse-2024.4.8.post6}/example/properties_directory/non-scalar/hubbard_v.json +0 -0
- {mat3ra-esse-2024.4.8.post4 → mat3ra-esse-2024.4.8.post6}/example/properties_directory/non-scalar/hubbard_v_nn.json +0 -0
- {mat3ra-esse-2024.4.8.post4 → mat3ra-esse-2024.4.8.post6}/example/properties_directory/non-scalar/phonon_dispersions.json +0 -0
- {mat3ra-esse-2024.4.8.post4 → mat3ra-esse-2024.4.8.post6}/example/properties_directory/non-scalar/phonon_dos.json +0 -0
- {mat3ra-esse-2024.4.8.post4 → mat3ra-esse-2024.4.8.post6}/example/properties_directory/non-scalar/potential_profile.json +0 -0
- {mat3ra-esse-2024.4.8.post4 → mat3ra-esse-2024.4.8.post6}/example/properties_directory/non-scalar/reaction_energy_profile.json +0 -0
- {mat3ra-esse-2024.4.8.post4 → mat3ra-esse-2024.4.8.post6}/example/properties_directory/non-scalar/stress_tensor.json +0 -0
- {mat3ra-esse-2024.4.8.post4 → mat3ra-esse-2024.4.8.post6}/example/properties_directory/non-scalar/total_energy_contributions.json +0 -0
- {mat3ra-esse-2024.4.8.post4 → mat3ra-esse-2024.4.8.post6}/example/properties_directory/non-scalar/vibrational_spectrum.json +0 -0
- {mat3ra-esse-2024.4.8.post4 → mat3ra-esse-2024.4.8.post6}/example/properties_directory/scalar/electron_affinity.json +0 -0
- {mat3ra-esse-2024.4.8.post4 → mat3ra-esse-2024.4.8.post6}/example/properties_directory/scalar/fermi_energy.json +0 -0
- {mat3ra-esse-2024.4.8.post4 → mat3ra-esse-2024.4.8.post6}/example/properties_directory/scalar/formation_energy.json +0 -0
- {mat3ra-esse-2024.4.8.post4 → mat3ra-esse-2024.4.8.post6}/example/properties_directory/scalar/ionization_potential.json +0 -0
- {mat3ra-esse-2024.4.8.post4 → mat3ra-esse-2024.4.8.post6}/example/properties_directory/scalar/pressure.json +0 -0
- {mat3ra-esse-2024.4.8.post4 → mat3ra-esse-2024.4.8.post6}/example/properties_directory/scalar/reaction_energy_barrier.json +0 -0
- {mat3ra-esse-2024.4.8.post4 → mat3ra-esse-2024.4.8.post6}/example/properties_directory/scalar/surface_energy.json +0 -0
- {mat3ra-esse-2024.4.8.post4 → mat3ra-esse-2024.4.8.post6}/example/properties_directory/scalar/total_energy.json +0 -0
- {mat3ra-esse-2024.4.8.post4 → mat3ra-esse-2024.4.8.post6}/example/properties_directory/scalar/total_force.json +0 -0
- {mat3ra-esse-2024.4.8.post4 → mat3ra-esse-2024.4.8.post6}/example/properties_directory/scalar/valence_band_offset.json +0 -0
- {mat3ra-esse-2024.4.8.post4 → mat3ra-esse-2024.4.8.post6}/example/properties_directory/scalar/zero_point_energy.json +0 -0
- {mat3ra-esse-2024.4.8.post4 → mat3ra-esse-2024.4.8.post6}/example/properties_directory/structural/atomic_forces.json +0 -0
- {mat3ra-esse-2024.4.8.post4 → mat3ra-esse-2024.4.8.post6}/example/properties_directory/structural/basis/atomic_constraints.json +0 -0
- {mat3ra-esse-2024.4.8.post4 → mat3ra-esse-2024.4.8.post6}/example/properties_directory/structural/basis/atomic_coordinate.json +0 -0
- {mat3ra-esse-2024.4.8.post4 → mat3ra-esse-2024.4.8.post6}/example/properties_directory/structural/basis/atomic_coordinates.json +0 -0
- {mat3ra-esse-2024.4.8.post4 → mat3ra-esse-2024.4.8.post6}/example/properties_directory/structural/basis/atomic_element.json +0 -0
- {mat3ra-esse-2024.4.8.post4 → mat3ra-esse-2024.4.8.post6}/example/properties_directory/structural/basis/bonds.json +0 -0
- {mat3ra-esse-2024.4.8.post4 → mat3ra-esse-2024.4.8.post6}/example/properties_directory/structural/basis.json +0 -0
- {mat3ra-esse-2024.4.8.post4 → mat3ra-esse-2024.4.8.post6}/example/properties_directory/structural/density.json +0 -0
- {mat3ra-esse-2024.4.8.post4 → mat3ra-esse-2024.4.8.post6}/example/properties_directory/structural/elemental_ratio.json +0 -0
- {mat3ra-esse-2024.4.8.post4 → mat3ra-esse-2024.4.8.post6}/example/properties_directory/structural/inchi.json +0 -0
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- {mat3ra-esse-2024.4.8.post4 → mat3ra-esse-2024.4.8.post6}/example/properties_directory/structural/magnetic_moments.json +0 -0
- {mat3ra-esse-2024.4.8.post4 → mat3ra-esse-2024.4.8.post6}/example/properties_directory/structural/molecular_pattern.json +0 -0
- {mat3ra-esse-2024.4.8.post4 → mat3ra-esse-2024.4.8.post6}/example/properties_directory/structural/p-norm.json +0 -0
- {mat3ra-esse-2024.4.8.post4 → mat3ra-esse-2024.4.8.post6}/example/properties_directory/structural/symmetry.json +0 -0
- {mat3ra-esse-2024.4.8.post4 → mat3ra-esse-2024.4.8.post6}/example/properties_directory/structural/volume.json +0 -0
- {mat3ra-esse-2024.4.8.post4 → mat3ra-esse-2024.4.8.post6}/example/properties_directory/workflow/convergence/electronic.json +0 -0
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- {mat3ra-esse-2024.4.8.post4 → mat3ra-esse-2024.4.8.post6}/example/software_directory/ml/exabyteml.json +0 -0
- {mat3ra-esse-2024.4.8.post4 → mat3ra-esse-2024.4.8.post6}/example/software_directory/ml/unit/execution/evaluate/cross-validate.json +0 -0
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- {mat3ra-esse-2024.4.8.post4 → mat3ra-esse-2024.4.8.post6}/example/software_directory/ml/unit/processing/data_transformation/scale_and_reduce.json +0 -0
- {mat3ra-esse-2024.4.8.post4 → mat3ra-esse-2024.4.8.post6}/example/software_directory/ml/unit/processing/feature_selection/filter_based.json +0 -0
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[^1]: [Data-centric online ecosystem for digital materials science](https://arxiv.org/pdf/1902.10838.pdf)
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Generative keys are the fields which allow for user input prior to calculation of the final property values. A flag is included in the schema comments on the fields in [property schemas](schema/properties_directory): `isGenerative:true` marks which fields to use as subschemas in the generation of a user input schema. On properties allowing user inputs, additional fields may be tagged, as in [the `file_content` property](schema/properties_directory/non-scalar/file_content.json)
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Generative keys are the fields which allow for user input prior to calculation of the final property values. A flag is included in the schema comments on the fields in [property schemas](schema/properties_directory): `isGenerative:true` marks which fields to use as subschemas in the generation of a user input schema. On properties allowing user inputs, additional fields may be tagged, as in [the `file_content` property](schema/properties_directory/non-scalar/file_content.json)
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1. The modules containing the schemas and examples are generated using the [build-schemas.py](./build_schemas.py) script. There is a setup for it to be run automatically on every commit, but it is recommended to run it manually before committing to make sure that the changes are reflected in the modules. This can be done with `pre-commit run --all-files`. The pre-commit package can be installed with `pip install pre-commit`. To rebuild schemas manually, run (note `-e` in install):
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2. Tests can be run using the following commands:
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### 5.2. Development in Javascript/Typescript
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See [package.json](package.json) for the list of available npm commands. The JS modules are generated using the [build_schema.js](./build_schema.js) script. There is a setup for it to be run automatically when the package is installed (see "transpile" directive). To rebuild schemas manually, run:
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## Links
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[^1]: [Data-centric online ecosystem for digital materials science](https://arxiv.org/pdf/1902.10838.pdf)
|
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@@ -7,7 +7,7 @@
|
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7
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|
"build-schemas": "BUILD_ASSETS=true BUILD_PYTHON_MODULES=true BUILD_PATH='./dist/js' ts-node build_schemas.ts",
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|
"compile-types": "ts-node compile_ts.ts",
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|
"transpile-and-build-assets": "npm run transpile && npm run build-schemas && npm run compile-types",
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|
-
"test": "npm run build-schemas && nyc --reporter=text mocha --recursive --bail tests/js",
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|
+
"test": "npm run build-schemas && nyc --reporter=text mocha --recursive --timeout 15000 --bail tests/js",
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|
"test-only": "nyc --reporter=text mocha --recursive --bail tests/js",
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"lint": "eslint src/js && prettier --write src/js",
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"lint:fix": "eslint --fix --cache src/js && prettier --write src/js",
|
|
@@ -1,7 +1,7 @@
|
|
|
1
1
|
{
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|
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|
"$id": "3pse/db/nist-jarvis/2024.3.13/db-entry",
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|
"$schema": "http://json-schema.org/draft-07/schema#",
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-
"title": "NIST JARVIS
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"title": "NIST JARVIS db entry schema",
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|
"description": "NIST J.A.R.V.I.S. db entry `atoms` key schema. Based on https://figshare.com/articles/dataset/Monolayer_data_for_heterostructure/22344571",
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"additionalProperties": true,
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|
"type": "object",
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@@ -11,6 +11,10 @@
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"enum": [
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"from-iframe-to-host",
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|
"from-host-to-iframe"
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14
|
+
],
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+
"tsEnumNames": [
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"fromIframeToHost",
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+
"fromHostToIframe"
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]
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},
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"action": {
|
|
@@ -20,6 +24,11 @@
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|
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|
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|
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|
+
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"tsEnumNames": [
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|
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|
23
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|
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|
|
24
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|
},
|
|
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|
"payload": {
|