mat3ra-esse 2025.4.22.post0__tar.gz → 2025.5.16.post0__tar.gz

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  1. mat3ra_esse-2025.5.16.post0/.eslintrc.json +5 -0
  2. {mat3ra_esse-2025.4.22.post0 → mat3ra_esse-2025.5.16.post0}/.husky/pre-commit +2 -2
  3. {mat3ra_esse-2025.4.22.post0 → mat3ra_esse-2025.5.16.post0}/.prettierrc +2 -1
  4. {mat3ra_esse-2025.4.22.post0 → mat3ra_esse-2025.5.16.post0}/PKG-INFO +1 -1
  5. mat3ra_esse-2025.5.16.post0/example/apse/materials/builders/slab/pymatgen/parameters.json +6 -0
  6. mat3ra_esse-2025.5.16.post0/example/material/builders/base/selector_parameters.json +3 -0
  7. mat3ra_esse-2025.5.16.post0/example/material/builders/single_material/two_dimensional/slab/selector_parameters.json +6 -0
  8. mat3ra_esse-2025.5.16.post0/example/material/reusable/repetitions.json +1 -0
  9. mat3ra_esse-2025.5.16.post0/example/material/reusable/slab/miller_indices.json +5 -0
  10. mat3ra_esse-2025.5.16.post0/example/material/reusable/slab/number_of_layers.json +1 -0
  11. mat3ra_esse-2025.5.16.post0/example/material/reusable/slab/termination.json +4 -0
  12. mat3ra_esse-2025.5.16.post0/example/material/reusable/slab/vacuum.json +1 -0
  13. mat3ra_esse-2025.5.16.post0/example/material/reusable/supercell_matrix_2d.json +10 -0
  14. mat3ra_esse-2025.5.16.post0/example/material/reusable/supercell_matrix_3d.json +5 -0
  15. mat3ra_esse-2025.5.16.post0/example/materials_category/single_material/two_dimensional/slab/configuration.json +25 -0
  16. {mat3ra_esse-2025.4.22.post0 → mat3ra_esse-2025.5.16.post0}/package-lock.json +222 -7
  17. {mat3ra_esse-2025.4.22.post0 → mat3ra_esse-2025.5.16.post0}/package.json +9 -3
  18. mat3ra_esse-2025.5.16.post0/schema/apse/materials/builders/slab/pymatgen/parameters.json +33 -0
  19. mat3ra_esse-2025.5.16.post0/schema/core/abstract/coordinate_2d.json +11 -0
  20. mat3ra_esse-2025.5.16.post0/schema/material/builders/base/selector_parameters.json +15 -0
  21. mat3ra_esse-2025.5.16.post0/schema/material/builders/single_material/two_dimensional/slab/builder_parameters.json +12 -0
  22. mat3ra_esse-2025.5.16.post0/schema/material/builders/single_material/two_dimensional/slab/selector_parameters.json +12 -0
  23. mat3ra_esse-2025.5.16.post0/schema/material/reusable/repetitions.json +18 -0
  24. mat3ra_esse-2025.5.16.post0/schema/material/reusable/slab/enums.json +11 -0
  25. mat3ra_esse-2025.5.16.post0/schema/material/reusable/slab/miller_indices.json +17 -0
  26. mat3ra_esse-2025.5.16.post0/schema/material/reusable/slab/number_of_layers.json +9 -0
  27. mat3ra_esse-2025.5.16.post0/schema/material/reusable/slab/termination.json +23 -0
  28. mat3ra_esse-2025.5.16.post0/schema/material/reusable/slab/vacuum.json +9 -0
  29. mat3ra_esse-2025.5.16.post0/schema/material/reusable/supercell_matrix_2d.json +27 -0
  30. mat3ra_esse-2025.5.16.post0/schema/material/reusable/supercell_matrix_3d.json +34 -0
  31. mat3ra_esse-2025.5.16.post0/schema/materials_category/single_material/two_dimensional/slab/configuration.json +42 -0
  32. {mat3ra_esse-2025.4.22.post0 → mat3ra_esse-2025.5.16.post0}/src/js/esse/JSONSchemasGenerator.ts +11 -1
  33. {mat3ra_esse-2025.4.22.post0 → mat3ra_esse-2025.5.16.post0}/src/js/esse/utils.ts +8 -2
  34. mat3ra_esse-2025.5.16.post0/src/py/mat3ra/esse/data/examples.py +2 -0
  35. {mat3ra_esse-2025.4.22.post0 → mat3ra_esse-2025.5.16.post0}/src/py/mat3ra/esse/data/schemas.py +1 -1
  36. mat3ra_esse-2025.5.16.post0/src/py/mat3ra/esse/models/apse/materials/builders/slab/pymatgen/parameters.py +28 -0
  37. mat3ra_esse-2025.5.16.post0/src/py/mat3ra/esse/models/core/abstract/coordinate_2d.py +13 -0
  38. {mat3ra_esse-2025.4.22.post0 → mat3ra_esse-2025.5.16.post0}/src/py/mat3ra/esse/models/core/reusable/energy.py +2 -2
  39. {mat3ra_esse-2025.4.22.post0 → mat3ra_esse-2025.5.16.post0}/src/py/mat3ra/esse/models/element.py +6 -6
  40. {mat3ra_esse-2025.4.22.post0 → mat3ra_esse-2025.5.16.post0}/src/py/mat3ra/esse/models/material/__init__.py +12 -12
  41. mat3ra_esse-2025.5.16.post0/src/py/mat3ra/esse/models/material/builders/base/selector_parameters.py +16 -0
  42. mat3ra_esse-2025.5.16.post0/src/py/mat3ra/esse/models/material/builders/single_material/two_dimensional/slab/builder_parameters.py +28 -0
  43. mat3ra_esse-2025.5.16.post0/src/py/mat3ra/esse/models/material/builders/single_material/two_dimensional/slab/selector_parameters.py +27 -0
  44. mat3ra_esse-2025.5.16.post0/src/py/mat3ra/esse/models/material/reusable/repetitions.py +25 -0
  45. mat3ra_esse-2025.5.16.post0/src/py/mat3ra/esse/models/material/reusable/slab/enums.py +13 -0
  46. mat3ra_esse-2025.5.16.post0/src/py/mat3ra/esse/models/material/reusable/slab/miller_indices.py +16 -0
  47. mat3ra_esse-2025.5.16.post0/src/py/mat3ra/esse/models/material/reusable/slab/number_of_layers.py +16 -0
  48. mat3ra_esse-2025.5.16.post0/src/py/mat3ra/esse/models/material/reusable/slab/termination.py +18 -0
  49. mat3ra_esse-2025.5.16.post0/src/py/mat3ra/esse/models/material/reusable/slab/vacuum.py +16 -0
  50. mat3ra_esse-2025.5.16.post0/src/py/mat3ra/esse/models/material/reusable/supercell_matrix_2d.py +25 -0
  51. mat3ra_esse-2025.5.16.post0/src/py/mat3ra/esse/models/material/reusable/supercell_matrix_3d.py +27 -0
  52. mat3ra_esse-2025.5.16.post0/src/py/mat3ra/esse/models/materials_category/single_material/two_dimensional/slab/configuration.py +445 -0
  53. {mat3ra_esse-2025.4.22.post0 → mat3ra_esse-2025.5.16.post0}/src/py/mat3ra/esse/models/properties_directory/derived_properties.py +13 -13
  54. {mat3ra_esse-2025.4.22.post0 → mat3ra_esse-2025.5.16.post0}/src/py/mat3ra/esse/models/properties_directory/non_scalar/density_of_states.py +2 -2
  55. {mat3ra_esse-2025.4.22.post0 → mat3ra_esse-2025.5.16.post0}/src/py/mat3ra/esse/models/properties_directory/non_scalar/phonon_dispersions.py +2 -2
  56. {mat3ra_esse-2025.4.22.post0 → mat3ra_esse-2025.5.16.post0}/src/py/mat3ra/esse/models/properties_directory/non_scalar/phonon_dos.py +2 -2
  57. {mat3ra_esse-2025.4.22.post0 → mat3ra_esse-2025.5.16.post0}/src/py/mat3ra/esse/models/properties_directory/non_scalar/total_energy_contributions.py +50 -50
  58. {mat3ra_esse-2025.4.22.post0 → mat3ra_esse-2025.5.16.post0}/src/py/mat3ra/esse/models/properties_directory/non_scalar/vibrational_spectrum.py +2 -2
  59. {mat3ra_esse-2025.4.22.post0 → mat3ra_esse-2025.5.16.post0}/src/py/mat3ra/esse/models/properties_directory/scalar/electron_affinity.py +2 -2
  60. {mat3ra_esse-2025.4.22.post0 → mat3ra_esse-2025.5.16.post0}/src/py/mat3ra/esse/models/properties_directory/scalar/fermi_energy.py +2 -2
  61. {mat3ra_esse-2025.4.22.post0 → mat3ra_esse-2025.5.16.post0}/src/py/mat3ra/esse/models/properties_directory/scalar/formation_energy.py +2 -2
  62. {mat3ra_esse-2025.4.22.post0 → mat3ra_esse-2025.5.16.post0}/src/py/mat3ra/esse/models/properties_directory/scalar/ionization_potential.py +2 -2
  63. {mat3ra_esse-2025.4.22.post0 → mat3ra_esse-2025.5.16.post0}/src/py/mat3ra/esse/models/properties_directory/scalar/reaction_energy_barrier.py +2 -2
  64. {mat3ra_esse-2025.4.22.post0 → mat3ra_esse-2025.5.16.post0}/src/py/mat3ra/esse/models/properties_directory/scalar/surface_energy.py +2 -2
  65. {mat3ra_esse-2025.4.22.post0 → mat3ra_esse-2025.5.16.post0}/src/py/mat3ra/esse/models/properties_directory/scalar/total_energy.py +2 -2
  66. {mat3ra_esse-2025.4.22.post0 → mat3ra_esse-2025.5.16.post0}/src/py/mat3ra/esse/models/properties_directory/scalar/valence_band_offset.py +2 -2
  67. {mat3ra_esse-2025.4.22.post0 → mat3ra_esse-2025.5.16.post0}/src/py/mat3ra/esse/models/properties_directory/scalar/zero_point_energy.py +2 -2
  68. {mat3ra_esse-2025.4.22.post0 → mat3ra_esse-2025.5.16.post0}/src/py/mat3ra/esse/models/properties_directory/structural/molecular_pattern.py +4 -4
  69. {mat3ra_esse-2025.4.22.post0 → mat3ra_esse-2025.5.16.post0}/src/py/mat3ra/esse/models/properties_directory/workflow/convergence/ionic.py +2 -2
  70. mat3ra_esse-2025.5.16.post0/src/py/mat3ra/esse/models/system/__init__.py +3 -0
  71. mat3ra_esse-2025.5.16.post0/src/py/mat3ra/esse/models/third_party/db/nist_jarvis/2024_3.13/__init__.py +3 -0
  72. mat3ra_esse-2025.5.16.post0/src/py/mat3ra/esse/models/third_party/file/applications/espresso/7.2/__init__.py +3 -0
  73. mat3ra_esse-2025.5.16.post0/src/py/mat3ra/esse/models/third_party/file/applications/espresso/7.2/pw.x/__init__.py +3 -0
  74. mat3ra_esse-2025.5.16.post0/src/py/mat3ra/esse/models/workflow/unit/input/__init__.py +3 -0
  75. mat3ra_esse-2025.5.16.post0/src/py/mat3ra/esse/models/workflow/unit/runtime/__init__.py +3 -0
  76. {mat3ra_esse-2025.4.22.post0 → mat3ra_esse-2025.5.16.post0}/src/py/mat3ra_esse.egg-info/PKG-INFO +1 -1
  77. {mat3ra_esse-2025.4.22.post0 → mat3ra_esse-2025.5.16.post0}/src/py/mat3ra_esse.egg-info/SOURCES.txt +45 -0
  78. mat3ra_esse-2025.4.22.post0/.eslintrc.json +0 -11
  79. mat3ra_esse-2025.4.22.post0/src/py/mat3ra/esse/data/examples.py +0 -2
  80. {mat3ra_esse-2025.4.22.post0 → mat3ra_esse-2025.5.16.post0}/.babelrc +0 -0
  81. {mat3ra_esse-2025.4.22.post0 → mat3ra_esse-2025.5.16.post0}/.github/workflows/cicd.yml +0 -0
  82. {mat3ra_esse-2025.4.22.post0 → mat3ra_esse-2025.5.16.post0}/.gitignore +0 -0
  83. {mat3ra_esse-2025.4.22.post0 → mat3ra_esse-2025.5.16.post0}/.mocharc.json +0 -0
  84. {mat3ra_esse-2025.4.22.post0 → mat3ra_esse-2025.5.16.post0}/.pre-commit-config.yaml +0 -0
  85. {mat3ra_esse-2025.4.22.post0 → mat3ra_esse-2025.5.16.post0}/LICENSE.md +0 -0
  86. {mat3ra_esse-2025.4.22.post0 → mat3ra_esse-2025.5.16.post0}/README.md +0 -0
  87. {mat3ra_esse-2025.4.22.post0 → mat3ra_esse-2025.5.16.post0}/build_schemas.py +0 -0
  88. {mat3ra_esse-2025.4.22.post0 → mat3ra_esse-2025.5.16.post0}/build_schemas.ts +0 -0
  89. {mat3ra_esse-2025.4.22.post0 → mat3ra_esse-2025.5.16.post0}/compile_ts.ts +0 -0
  90. {mat3ra_esse-2025.4.22.post0 → mat3ra_esse-2025.5.16.post0}/docs/README.md +0 -0
  91. {mat3ra_esse-2025.4.22.post0 → mat3ra_esse-2025.5.16.post0}/example/apse/db/nist_jarvis/2024.3.13/db_entry.json +0 -0
  92. {mat3ra_esse-2025.4.22.post0 → mat3ra_esse-2025.5.16.post0}/example/apse/file/applications/espresso/7.2/pw.x.json +0 -0
  93. {mat3ra_esse-2025.4.22.post0 → mat3ra_esse-2025.5.16.post0}/example/core/abstract/2d_data.json +0 -0
  94. {mat3ra_esse-2025.4.22.post0 → mat3ra_esse-2025.5.16.post0}/example/core/abstract/2d_plot.json +0 -0
  95. {mat3ra_esse-2025.4.22.post0 → mat3ra_esse-2025.5.16.post0}/example/core/abstract/3d_grid.json +0 -0
  96. {mat3ra_esse-2025.4.22.post0 → mat3ra_esse-2025.5.16.post0}/example/core/abstract/coordinate_3d.json +0 -0
  97. {mat3ra_esse-2025.4.22.post0 → mat3ra_esse-2025.5.16.post0}/example/core/abstract/matrix_3x3.json +0 -0
  98. {mat3ra_esse-2025.4.22.post0 → mat3ra_esse-2025.5.16.post0}/example/core/abstract/vector_3d.json +0 -0
  99. {mat3ra_esse-2025.4.22.post0 → mat3ra_esse-2025.5.16.post0}/example/core/abstract/vector_boolean_3d.json +0 -0
  100. {mat3ra_esse-2025.4.22.post0 → mat3ra_esse-2025.5.16.post0}/example/core/primitive/1d_data_series.json +0 -0
  101. {mat3ra_esse-2025.4.22.post0 → mat3ra_esse-2025.5.16.post0}/example/core/primitive/array_of_3_booleans.json +0 -0
  102. {mat3ra_esse-2025.4.22.post0 → mat3ra_esse-2025.5.16.post0}/example/core/primitive/array_of_3_numbers.json +0 -0
  103. {mat3ra_esse-2025.4.22.post0 → mat3ra_esse-2025.5.16.post0}/example/core/primitive/array_of_ids.json +0 -0
  104. {mat3ra_esse-2025.4.22.post0 → mat3ra_esse-2025.5.16.post0}/example/core/primitive/axis.json +0 -0
  105. {mat3ra_esse-2025.4.22.post0 → mat3ra_esse-2025.5.16.post0}/example/core/primitive/scalar.json +0 -0
  106. {mat3ra_esse-2025.4.22.post0 → mat3ra_esse-2025.5.16.post0}/example/core/primitive/string.json +0 -0
  107. {mat3ra_esse-2025.4.22.post0 → mat3ra_esse-2025.5.16.post0}/example/core/reference/experiment/condition.json +0 -0
  108. {mat3ra_esse-2025.4.22.post0 → mat3ra_esse-2025.5.16.post0}/example/core/reference/experiment/location.json +0 -0
  109. {mat3ra_esse-2025.4.22.post0 → mat3ra_esse-2025.5.16.post0}/example/core/reference/experiment.json +0 -0
  110. {mat3ra_esse-2025.4.22.post0 → mat3ra_esse-2025.5.16.post0}/example/core/reference/literature/name.json +0 -0
  111. {mat3ra_esse-2025.4.22.post0 → mat3ra_esse-2025.5.16.post0}/example/core/reference/literature/pages.json +0 -0
  112. {mat3ra_esse-2025.4.22.post0 → mat3ra_esse-2025.5.16.post0}/example/core/reference/literature.json +0 -0
  113. {mat3ra_esse-2025.4.22.post0 → mat3ra_esse-2025.5.16.post0}/example/core/reference/modeling/exabyte.json +0 -0
  114. {mat3ra_esse-2025.4.22.post0 → mat3ra_esse-2025.5.16.post0}/example/core/reference/modeling.json +0 -0
  115. {mat3ra_esse-2025.4.22.post0 → mat3ra_esse-2025.5.16.post0}/example/core/reference.json +0 -0
  116. {mat3ra_esse-2025.4.22.post0 → mat3ra_esse-2025.5.16.post0}/example/core/reusable/atomic_vectors.json +0 -0
  117. {mat3ra_esse-2025.4.22.post0 → mat3ra_esse-2025.5.16.post0}/example/core/reusable/band_gap.json +0 -0
  118. {mat3ra_esse-2025.4.22.post0 → mat3ra_esse-2025.5.16.post0}/example/core/reusable/energy.json +0 -0
  119. {mat3ra_esse-2025.4.22.post0 → mat3ra_esse-2025.5.16.post0}/example/core/reusable/file_metadata.json +0 -0
  120. {mat3ra_esse-2025.4.22.post0 → mat3ra_esse-2025.5.16.post0}/example/core/reusable/object_storage_container_data.json +0 -0
  121. {mat3ra_esse-2025.4.22.post0 → mat3ra_esse-2025.5.16.post0}/example/element.json +0 -0
  122. {mat3ra_esse-2025.4.22.post0 → mat3ra_esse-2025.5.16.post0}/example/job/compute.json +0 -0
  123. {mat3ra_esse-2025.4.22.post0 → mat3ra_esse-2025.5.16.post0}/example/job.json +0 -0
  124. {mat3ra_esse-2025.4.22.post0 → mat3ra_esse-2025.5.16.post0}/example/material.json +0 -0
  125. {mat3ra_esse-2025.4.22.post0 → mat3ra_esse-2025.5.16.post0}/example/method/categorized_method.json +0 -0
  126. {mat3ra_esse-2025.4.22.post0 → mat3ra_esse-2025.5.16.post0}/example/method/method_parameters.json +0 -0
  127. {mat3ra_esse-2025.4.22.post0 → mat3ra_esse-2025.5.16.post0}/example/method.json +0 -0
  128. {mat3ra_esse-2025.4.22.post0 → mat3ra_esse-2025.5.16.post0}/example/methods_directory/legacy/localorbital.json +0 -0
  129. {mat3ra_esse-2025.4.22.post0 → mat3ra_esse-2025.5.16.post0}/example/methods_directory/legacy/pseudopotential.json +0 -0
  130. {mat3ra_esse-2025.4.22.post0 → mat3ra_esse-2025.5.16.post0}/example/methods_directory/legacy/regression.json +0 -0
  131. {mat3ra_esse-2025.4.22.post0 → mat3ra_esse-2025.5.16.post0}/example/methods_directory/legacy/unknown.json +0 -0
  132. {mat3ra_esse-2025.4.22.post0 → mat3ra_esse-2025.5.16.post0}/example/methods_directory/mathematical/cg.json +0 -0
  133. {mat3ra_esse-2025.4.22.post0 → mat3ra_esse-2025.5.16.post0}/example/methods_directory/mathematical/regression.json +0 -0
  134. {mat3ra_esse-2025.4.22.post0 → mat3ra_esse-2025.5.16.post0}/example/methods_directory/physical/ao/dunning.json +0 -0
  135. {mat3ra_esse-2025.4.22.post0 → mat3ra_esse-2025.5.16.post0}/example/methods_directory/physical/psp/file.json +0 -0
  136. {mat3ra_esse-2025.4.22.post0 → mat3ra_esse-2025.5.16.post0}/example/methods_directory/physical/psp.json +0 -0
  137. {mat3ra_esse-2025.4.22.post0 → mat3ra_esse-2025.5.16.post0}/example/methods_directory/physical/pw.json +0 -0
  138. {mat3ra_esse-2025.4.22.post0 → mat3ra_esse-2025.5.16.post0}/example/methods_directory/physical/smearing.json +0 -0
  139. {mat3ra_esse-2025.4.22.post0 → mat3ra_esse-2025.5.16.post0}/example/methods_directory/physical/tetrahedron.json +0 -0
  140. {mat3ra_esse-2025.4.22.post0 → mat3ra_esse-2025.5.16.post0}/example/model/categorized_model.json +0 -0
  141. {mat3ra_esse-2025.4.22.post0 → mat3ra_esse-2025.5.16.post0}/example/model/model_parameters.json +0 -0
  142. {mat3ra_esse-2025.4.22.post0 → mat3ra_esse-2025.5.16.post0}/example/model.json +0 -0
  143. {mat3ra_esse-2025.4.22.post0 → mat3ra_esse-2025.5.16.post0}/example/models_category/pb/qm/abin/gw.json +0 -0
  144. {mat3ra_esse-2025.4.22.post0 → mat3ra_esse-2025.5.16.post0}/example/models_category/pb/qm/dft/ksdft.json +0 -0
  145. {mat3ra_esse-2025.4.22.post0 → mat3ra_esse-2025.5.16.post0}/example/models_category/pb/qm/semp.json +0 -0
  146. {mat3ra_esse-2025.4.22.post0 → mat3ra_esse-2025.5.16.post0}/example/models_directory/gga.json +0 -0
  147. {mat3ra_esse-2025.4.22.post0 → mat3ra_esse-2025.5.16.post0}/example/models_directory/gw.json +0 -0
  148. {mat3ra_esse-2025.4.22.post0 → mat3ra_esse-2025.5.16.post0}/example/models_directory/hybrid.json +0 -0
  149. {mat3ra_esse-2025.4.22.post0 → mat3ra_esse-2025.5.16.post0}/example/models_directory/lda.json +0 -0
  150. {mat3ra_esse-2025.4.22.post0 → mat3ra_esse-2025.5.16.post0}/example/models_directory/legacy/dft.json +0 -0
  151. {mat3ra_esse-2025.4.22.post0 → mat3ra_esse-2025.5.16.post0}/example/models_directory/legacy/ml.json +0 -0
  152. {mat3ra_esse-2025.4.22.post0 → mat3ra_esse-2025.5.16.post0}/example/models_directory/legacy/unknown.json +0 -0
  153. {mat3ra_esse-2025.4.22.post0 → mat3ra_esse-2025.5.16.post0}/example/models_directory/re.json +0 -0
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  844. {mat3ra_esse-2025.4.22.post0/src/py/mat3ra/esse/models/methods_directory/mathematical/regression/kernel_ridge → mat3ra_esse-2025.5.16.post0/src/py/mat3ra/esse/models/material/reusable/slab}/__init__.py +0 -0
  845. {mat3ra_esse-2025.4.22.post0/src/py/mat3ra/esse/models/methods_directory/mathematical/regression/linear → mat3ra_esse-2025.5.16.post0/src/py/mat3ra/esse/models/materials_category/single_material/two_dimensional/slab}/__init__.py +0 -0
  846. {mat3ra_esse-2025.4.22.post0 → mat3ra_esse-2025.5.16.post0}/src/py/mat3ra/esse/models/method/__init__.py +0 -0
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  850. {mat3ra_esse-2025.4.22.post0/src/py/mat3ra/esse/models/methods_directory/physical → mat3ra_esse-2025.5.16.post0/src/py/mat3ra/esse/models/methods_category/mathematical}/__init__.py +0 -0
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  857. {mat3ra_esse-2025.4.22.post0 → mat3ra_esse-2025.5.16.post0}/src/py/mat3ra/esse/models/methods_category/mathematical/discr/mesh/enum_options.py +0 -0
  858. {mat3ra_esse-2025.4.22.post0 → mat3ra_esse-2025.5.16.post0}/src/py/mat3ra/esse/models/methods_category/mathematical/discr/mesh/hybrid.py +0 -0
  859. {mat3ra_esse-2025.4.22.post0 → mat3ra_esse-2025.5.16.post0}/src/py/mat3ra/esse/models/methods_category/mathematical/discr/mesh/nstruct.py +0 -0
  860. {mat3ra_esse-2025.4.22.post0 → mat3ra_esse-2025.5.16.post0}/src/py/mat3ra/esse/models/methods_category/mathematical/discr/mesh/struct/__init__.py +0 -0
  861. {mat3ra_esse-2025.4.22.post0 → mat3ra_esse-2025.5.16.post0}/src/py/mat3ra/esse/models/methods_category/mathematical/discr/mesh/struct/cartesian.py +0 -0
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  917. {mat3ra_esse-2025.4.22.post0/src/py/mat3ra/esse/models/methods_directory/physical/ao → mat3ra_esse-2025.5.16.post0/src/py/mat3ra/esse/models/methods_category/physical}/__init__.py +0 -0
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  955. {mat3ra_esse-2025.4.22.post0/src/py/mat3ra/esse/models/models_directory → mat3ra_esse-2025.5.16.post0/src/py/mat3ra/esse/models/methods_directory/physical/psp/Reusable_schema_for_energy_value_with_unit_corresponding_to_a_specific_accuracy_level__e}/__init__.py +0 -0
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  962. {mat3ra_esse-2025.4.22.post0/src/py/mat3ra/esse/models/properties_directory → mat3ra_esse-2025.5.16.post0/src/py/mat3ra/esse/models/methods_directory/physical/psp/file_data_item/Reusable_schema_for_energy_value_with_unit_corresponding_to_a_specific_accuracy_level__e}/__init__.py +0 -0
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  1027. {mat3ra_esse-2025.4.22.post0/src/py/mat3ra/esse/models/properties_directory/workflow/convergence → mat3ra_esse-2025.5.16.post0/src/py/mat3ra/esse/models/properties_directory/elemental}/__init__.py +0 -0
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  1031. {mat3ra_esse-2025.4.22.post0/src/py/mat3ra/esse/models/property → mat3ra_esse-2025.5.16.post0/src/py/mat3ra/esse/models/properties_directory/non_scalar}/__init__.py +0 -0
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  1065. {mat3ra_esse-2025.4.22.post0 → mat3ra_esse-2025.5.16.post0}/src/py/mat3ra/esse/models/properties_directory/structural/lattice/__init__.py +0 -0
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  1067. {mat3ra_esse-2025.4.22.post0 → mat3ra_esse-2025.5.16.post0}/src/py/mat3ra/esse/models/properties_directory/structural/lattice/lattice_vectors.py +0 -0
  1068. {mat3ra_esse-2025.4.22.post0 → mat3ra_esse-2025.5.16.post0}/src/py/mat3ra/esse/models/properties_directory/structural/lattice/type_enum.py +0 -0
  1069. {mat3ra_esse-2025.4.22.post0 → mat3ra_esse-2025.5.16.post0}/src/py/mat3ra/esse/models/properties_directory/structural/lattice/type_extended_enum.py +0 -0
  1070. {mat3ra_esse-2025.4.22.post0/src/py/mat3ra/esse/models/property/raw/The_source_of_a_property → mat3ra_esse-2025.5.16.post0/src/py/mat3ra/esse/models/properties_directory/structural/lattice/units}/__init__.py +0 -0
  1071. {mat3ra_esse-2025.4.22.post0 → mat3ra_esse-2025.5.16.post0}/src/py/mat3ra/esse/models/properties_directory/structural/lattice/units/angle_enum.py +0 -0
  1072. {mat3ra_esse-2025.4.22.post0 → mat3ra_esse-2025.5.16.post0}/src/py/mat3ra/esse/models/properties_directory/structural/lattice/units/length_enum.py +0 -0
  1073. {mat3ra_esse-2025.4.22.post0 → mat3ra_esse-2025.5.16.post0}/src/py/mat3ra/esse/models/properties_directory/structural/lattice/vectors/__init__.py +0 -0
  1074. {mat3ra_esse-2025.4.22.post0 → mat3ra_esse-2025.5.16.post0}/src/py/mat3ra/esse/models/properties_directory/structural/lattice/vectors/units_enum.py +0 -0
  1075. {mat3ra_esse-2025.4.22.post0 → mat3ra_esse-2025.5.16.post0}/src/py/mat3ra/esse/models/properties_directory/structural/magnetic_moments.py +0 -0
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  1077. {mat3ra_esse-2025.4.22.post0/src/py/mat3ra/esse/models/property/source/The_source_of_a_property → mat3ra_esse-2025.5.16.post0/src/py/mat3ra/esse/models/properties_directory/structural/patterns}/__init__.py +0 -0
  1078. {mat3ra_esse-2025.4.22.post0 → mat3ra_esse-2025.5.16.post0}/src/py/mat3ra/esse/models/properties_directory/structural/patterns/functional_group.py +0 -0
  1079. {mat3ra_esse-2025.4.22.post0 → mat3ra_esse-2025.5.16.post0}/src/py/mat3ra/esse/models/properties_directory/structural/patterns/ring.py +0 -0
  1080. {mat3ra_esse-2025.4.22.post0 → mat3ra_esse-2025.5.16.post0}/src/py/mat3ra/esse/models/properties_directory/structural/patterns/special_bond.py +0 -0
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  1083. {mat3ra_esse-2025.4.22.post0/src/py/mat3ra/esse/models/software → mat3ra_esse-2025.5.16.post0/src/py/mat3ra/esse/models/properties_directory/workflow/convergence}/__init__.py +0 -0
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  1180. {mat3ra_esse-2025.4.22.post0 → mat3ra_esse-2025.5.16.post0}/src/py/mat3ra/esse/models/third_party/file/applications/espresso/7.2/pw.x/ions.py +0 -0
  1181. {mat3ra_esse-2025.4.22.post0 → mat3ra_esse-2025.5.16.post0}/src/py/mat3ra/esse/models/third_party/file/applications/espresso/7.2/pw.x/k_points.py +0 -0
  1182. {mat3ra_esse-2025.4.22.post0 → mat3ra_esse-2025.5.16.post0}/src/py/mat3ra/esse/models/third_party/file/applications/espresso/7.2/pw.x/system.py +0 -0
  1183. {mat3ra_esse-2025.4.22.post0 → mat3ra_esse-2025.5.16.post0}/src/py/mat3ra/esse/models/third_party/file/applications/espresso/7.2/pw_x.py +0 -0
  1184. {mat3ra_esse-2025.4.22.post0 → mat3ra_esse-2025.5.16.post0}/src/py/mat3ra/esse/models/workflow/__init__.py +0 -0
  1185. {mat3ra_esse-2025.4.22.post0 → mat3ra_esse-2025.5.16.post0}/src/py/mat3ra/esse/models/workflow/base.py +0 -0
  1186. {mat3ra_esse-2025.4.22.post0 → mat3ra_esse-2025.5.16.post0}/src/py/mat3ra/esse/models/workflow/base_flow.py +0 -0
  1187. {mat3ra_esse-2025.4.22.post0 → mat3ra_esse-2025.5.16.post0}/src/py/mat3ra/esse/models/workflow/scope.py +0 -0
  1188. {mat3ra_esse-2025.4.22.post0 → mat3ra_esse-2025.5.16.post0}/src/py/mat3ra/esse/models/workflow/subworkflow/__init__.py +0 -0
  1189. {mat3ra_esse-2025.4.22.post0 → mat3ra_esse-2025.5.16.post0}/src/py/mat3ra/esse/models/workflow/subworkflow/unit.py +0 -0
  1190. {mat3ra_esse-2025.4.22.post0 → mat3ra_esse-2025.5.16.post0}/src/py/mat3ra/esse/models/workflow/unit/__init__.py +0 -0
  1191. {mat3ra_esse-2025.4.22.post0 → mat3ra_esse-2025.5.16.post0}/src/py/mat3ra/esse/models/workflow/unit/assertion.py +0 -0
  1192. {mat3ra_esse-2025.4.22.post0 → mat3ra_esse-2025.5.16.post0}/src/py/mat3ra/esse/models/workflow/unit/assignment.py +0 -0
  1193. {mat3ra_esse-2025.4.22.post0 → mat3ra_esse-2025.5.16.post0}/src/py/mat3ra/esse/models/workflow/unit/base.py +0 -0
  1194. {mat3ra_esse-2025.4.22.post0 → mat3ra_esse-2025.5.16.post0}/src/py/mat3ra/esse/models/workflow/unit/condition.py +0 -0
  1195. {mat3ra_esse-2025.4.22.post0 → mat3ra_esse-2025.5.16.post0}/src/py/mat3ra/esse/models/workflow/unit/execution.py +0 -0
  1196. {mat3ra_esse-2025.4.22.post0 → mat3ra_esse-2025.5.16.post0}/src/py/mat3ra/esse/models/workflow/unit/input/_input.py +0 -0
  1197. {mat3ra_esse-2025.4.22.post0 → mat3ra_esse-2025.5.16.post0}/src/py/mat3ra/esse/models/workflow/unit/input/_inputItem.py +0 -0
  1198. {mat3ra_esse-2025.4.22.post0 → mat3ra_esse-2025.5.16.post0}/src/py/mat3ra/esse/models/workflow/unit/input/_inputItemId.py +0 -0
  1199. {mat3ra_esse-2025.4.22.post0 → mat3ra_esse-2025.5.16.post0}/src/py/mat3ra/esse/models/workflow/unit/input/_inputItemScope.py +0 -0
  1200. {mat3ra_esse-2025.4.22.post0 → mat3ra_esse-2025.5.16.post0}/src/py/mat3ra/esse/models/workflow/unit/input/_map_input/__init__.py +0 -0
  1201. {mat3ra_esse-2025.4.22.post0 → mat3ra_esse-2025.5.16.post0}/src/py/mat3ra/esse/models/workflow/unit/input/_map_input/values.py +0 -0
  1202. {mat3ra_esse-2025.4.22.post0 → mat3ra_esse-2025.5.16.post0}/src/py/mat3ra/esse/models/workflow/unit/io/__init__.py +0 -0
  1203. {mat3ra_esse-2025.4.22.post0 → mat3ra_esse-2025.5.16.post0}/src/py/mat3ra/esse/models/workflow/unit/io/api.py +0 -0
  1204. {mat3ra_esse-2025.4.22.post0 → mat3ra_esse-2025.5.16.post0}/src/py/mat3ra/esse/models/workflow/unit/io/db.py +0 -0
  1205. {mat3ra_esse-2025.4.22.post0 → mat3ra_esse-2025.5.16.post0}/src/py/mat3ra/esse/models/workflow/unit/io/object_storage.py +0 -0
  1206. {mat3ra_esse-2025.4.22.post0 → mat3ra_esse-2025.5.16.post0}/src/py/mat3ra/esse/models/workflow/unit/map.py +0 -0
  1207. {mat3ra_esse-2025.4.22.post0 → mat3ra_esse-2025.5.16.post0}/src/py/mat3ra/esse/models/workflow/unit/processing.py +0 -0
  1208. {mat3ra_esse-2025.4.22.post0 → mat3ra_esse-2025.5.16.post0}/src/py/mat3ra/esse/models/workflow/unit/reduce.py +0 -0
  1209. {mat3ra_esse-2025.4.22.post0 → mat3ra_esse-2025.5.16.post0}/src/py/mat3ra/esse/models/workflow/unit/runtime/_runtime_item_full_object.py +0 -0
  1210. {mat3ra_esse-2025.4.22.post0 → mat3ra_esse-2025.5.16.post0}/src/py/mat3ra/esse/models/workflow/unit/runtime/_runtime_item_name_object.py +0 -0
  1211. {mat3ra_esse-2025.4.22.post0 → mat3ra_esse-2025.5.16.post0}/src/py/mat3ra/esse/models/workflow/unit/runtime/_runtime_item_string.py +0 -0
  1212. {mat3ra_esse-2025.4.22.post0 → mat3ra_esse-2025.5.16.post0}/src/py/mat3ra/esse/models/workflow/unit/runtime/runtime_item.py +0 -0
  1213. {mat3ra_esse-2025.4.22.post0 → mat3ra_esse-2025.5.16.post0}/src/py/mat3ra/esse/models/workflow/unit/runtime/runtime_items.py +0 -0
  1214. {mat3ra_esse-2025.4.22.post0 → mat3ra_esse-2025.5.16.post0}/src/py/mat3ra/esse/models/workflow/unit/subworkflow.py +0 -0
  1215. {mat3ra_esse-2025.4.22.post0 → mat3ra_esse-2025.5.16.post0}/src/py/mat3ra/esse/utils.py +0 -0
  1216. {mat3ra_esse-2025.4.22.post0 → mat3ra_esse-2025.5.16.post0}/src/py/mat3ra_esse.egg-info/dependency_links.txt +0 -0
  1217. {mat3ra_esse-2025.4.22.post0 → mat3ra_esse-2025.5.16.post0}/src/py/mat3ra_esse.egg-info/requires.txt +0 -0
  1218. {mat3ra_esse-2025.4.22.post0 → mat3ra_esse-2025.5.16.post0}/src/py/mat3ra_esse.egg-info/top_level.txt +0 -0
  1219. {mat3ra_esse-2025.4.22.post0 → mat3ra_esse-2025.5.16.post0}/tests/js/JSONSchemasInterface.tests.ts +0 -0
  1220. {mat3ra_esse-2025.4.22.post0 → mat3ra_esse-2025.5.16.post0}/tests/js/fixtures/json/1.json +0 -0
  1221. {mat3ra_esse-2025.4.22.post0 → mat3ra_esse-2025.5.16.post0}/tests/js/fixtures/json/2.json +0 -0
  1222. {mat3ra_esse-2025.4.22.post0 → mat3ra_esse-2025.5.16.post0}/tests/js/validate.ts +0 -0
  1223. {mat3ra_esse-2025.4.22.post0 → mat3ra_esse-2025.5.16.post0}/tests/py/__init__.py +0 -0
  1224. {mat3ra_esse-2025.4.22.post0 → mat3ra_esse-2025.5.16.post0}/tests/py/esse/__init__.py +0 -0
  1225. {mat3ra_esse-2025.4.22.post0 → mat3ra_esse-2025.5.16.post0}/tests/py/esse/test_validate.py +0 -0
  1226. {mat3ra_esse-2025.4.22.post0 → mat3ra_esse-2025.5.16.post0}/tsconfig-transpile.json +0 -0
  1227. {mat3ra_esse-2025.4.22.post0 → mat3ra_esse-2025.5.16.post0}/tsconfig.json +0 -0
@@ -0,0 +1,5 @@
1
+ {
2
+ "extends": [
3
+ "@exabyte-io/eslint-config/json"
4
+ ]
5
+ }
@@ -22,10 +22,10 @@ else
22
22
  echo "ERROR: Python virtual environment found. Create one in '.venv' and install '.[all]'"
23
23
  exit 1
24
24
  fi
25
-
26
25
  npx lint-staged --allow-empty
27
26
 
28
- npm run lint:fix
27
+ # Skip linting after build to preserve generated files
28
+ # npm run lint:fix
29
29
  npm run transpile
30
30
  #git add dist/js
31
31
 
@@ -2,5 +2,6 @@
2
2
  "singleQuote": false,
3
3
  "printWidth": 100,
4
4
  "trailingComma": "all",
5
- "tabWidth": 4
5
+ "tabWidth": 4,
6
+ "bracketSpacing": true
6
7
  }
@@ -1,6 +1,6 @@
1
1
  Metadata-Version: 2.4
2
2
  Name: mat3ra-esse
3
- Version: 2025.4.22.post0
3
+ Version: 2025.5.16.post0
4
4
  Summary: Excellent Source of Schemas and Examples.
5
5
  Author-email: "Exabyte Inc." <info@mat3ra.com>
6
6
  License: # LICENSE
@@ -0,0 +1,6 @@
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+ {
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+ "in_unit_planes": true,
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+ "reorient_lattice": true,
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+ "symmetrize": false
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+ }
@@ -0,0 +1,6 @@
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+ {
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+ "termination": {
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+ "chemical_elements": "C",
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+ "space_group_symmetry_label": "P6/mmm"
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+ }
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+ }
@@ -0,0 +1,4 @@
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+ {
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+ "chemical_elements": "Si",
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+ "space_group_symmetry_label": "P4/mmm_2"
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+ }
@@ -0,0 +1,5 @@
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+ [
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+ [1, 0, 0],
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+ [0, 2, 0],
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+ [0, 0, 3]
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@@ -0,0 +1,25 @@
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+ {
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+ "bulk": {
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+ "...": "include(../../../../material.json)"
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+ },
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+ "miller_indices": [
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+ 0,
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+ 0,
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+ 1
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+ ],
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+ "number_of_layers": 3,
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+ "vacuum": 15.0,
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+ "xy_supercell_matrix": [
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+ [
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+ 1,
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+ 0
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+ [
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+ ],
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+ "use_conventional_cell": true,
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+ "use_orthogonal_z": true,
24
+ "make_primitive": true
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+ }
@@ -32,7 +32,7 @@
32
32
  "lodash": "4.17.21"
33
33
  },
34
34
  "devDependencies": {
35
- "@exabyte-io/eslint-config": "^2025.1.15-0",
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+ "@exabyte-io/eslint-config": "2025.5.13-0",
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36
  "@mat3ra/tsconfig": "^2024.6.3-0",
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38
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@@ -45,6 +45,7 @@
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2024
  "node_modules/@exabyte-io/eslint-config": {
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+ "version": "2025.5.13-0",
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2027
2028
  "dev": true,
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- "license": "Apache-2.0",
2029
2029
  "engines": {
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+ }
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  "version": "6.10.2",
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  "node": ">=6"
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+ "acorn": "^8.5.0",
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+ "eslint-visitor-keys": "^3.0.0",
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+ "espree": "^9.0.0",
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+ "semver": "^7.3.5"
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+ },
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+ "engines": {
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+ "node": "^12.22.0 || ^14.17.0 || >=16.0.0"
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+ },
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+ "funding": {
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+ "url": "https://github.com/sponsors/ota-meshi"
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+ }
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+ "node_modules/jsonc-eslint-parser/node_modules/acorn": {
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+ "resolved": "https://registry.npmjs.org/acorn/-/acorn-8.14.1.tgz",
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+ }
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+ "version": "3.4.3",
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+ "url": "https://opencollective.com/eslint"
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+ }
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+ }
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6848
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6849
  "version": "3.3.5",
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6850
  "resolved": "https://registry.npmjs.org/jsx-ast-utils/-/jsx-ast-utils-3.3.5.tgz",
@@ -27,7 +27,7 @@
27
27
  },
28
28
  "homepage": "https://github.com/Exabyte-io/esse",
29
29
  "devDependencies": {
30
- "@exabyte-io/eslint-config": "^2025.1.15-0",
30
+ "@exabyte-io/eslint-config": "2025.5.13-0",
31
31
  "@mat3ra/tsconfig": "^2024.6.3-0",
32
32
  "@typescript-eslint/eslint-plugin": "^5.62.0",
33
33
  "@typescript-eslint/parser": "^5.62.0",
@@ -40,6 +40,7 @@
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  "eslint-import-resolver-node": "^0.3.9",
41
41
  "eslint-plugin-import": "^2.31.0",
42
42
  "eslint-plugin-jsdoc": "^50.6.9",
43
+ "eslint-plugin-jsonc": "^2.20.0",
43
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  "eslint-plugin-jsx-a11y": "^6.10.2",
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  "eslint-plugin-mui-path-imports": "0.0.15",
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  "eslint-plugin-prettier": "^4.2.1",
@@ -83,8 +84,13 @@
83
84
  "node": ">=14.0.0"
84
85
  },
85
86
  "lint-staged": {
86
- "*.js,!dist/**/*": "eslint --cache --fix",
87
- "*.{js,css},!dist/**/*": "prettier --write"
87
+ "src/**/*.js": [
88
+ "eslint --cache --fix",
89
+ "prettier --write"
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+ ],
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+ "src/**/*.css": "prettier --write",
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+ "schemas/**/*.json": "eslint --cache --fix --no-ignore",
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+ "example/**/*.json": "eslint --cache --fix --no-ignore"
88
94
  },
89
95
  "exports": {
90
96
  "./dist/js/schema/*.json": "./dist/js/schema/*.json",
@@ -0,0 +1,33 @@
1
+ {
2
+ "$id": "apse/materials/builders/slab/pymatgen/parameters",
3
+ "$schema": "http://json-schema.org/draft-07/schema#",
4
+ "title": "Pymatgen Slab Generator Parameters Schema",
5
+ "description": "Parameters for the Pymatgen slab generator. https://github.com/materialsproject/pymatgen/blob/585bb673c4aa222669c4b0d72ffeec3dbf092630/pymatgen/core/surface.py#L1187",
6
+ "type": "object",
7
+ "properties": {
8
+ "min_vacuum_size": {
9
+ "description": "Minimum size of the vacuum in layers or angstroms",
10
+ "type": [
11
+ "integer",
12
+ "number"
13
+ ],
14
+ "minimum": 0,
15
+ "default": 1
16
+ },
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+ "in_unit_planes": {
18
+ "description": "Whether to cleave in unit planes",
19
+ "type": "boolean",
20
+ "default": true
21
+ },
22
+ "reorient_lattice": {
23
+ "description": "Whether to reorient the lattice",
24
+ "type": "boolean",
25
+ "default": true
26
+ },
27
+ "symmetrize": {
28
+ "description": "Whether to symmetrize the slab",
29
+ "type": "boolean",
30
+ "default": true
31
+ }
32
+ }
33
+ }
@@ -0,0 +1,11 @@
1
+ {
2
+ "$id": "core/abstract/coordinate-2d",
3
+ "$schema": "http://json-schema.org/draft-07/schema#",
4
+ "title": "coordinate 2d schema",
5
+ "type": "array",
6
+ "items": {
7
+ "type": "number"
8
+ },
9
+ "minItems": 2,
10
+ "maxItems": 2
11
+ }
@@ -0,0 +1,15 @@
1
+ {
2
+ "$id": "material/builders/base/selector-parameters",
3
+ "$schema": "http://json-schema.org/draft-07/schema#",
4
+ "title": "Base Selector Parameters Schema",
5
+ "description": "Base parameters for all builder selectors",
6
+ "type": "object",
7
+ "properties": {
8
+ "default_index": {
9
+ "description": "Default index for the selector",
10
+ "type": "integer",
11
+ "minimum": 0,
12
+ "default": 0
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+ }
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+ }
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+ }
@@ -0,0 +1,12 @@
1
+ {
2
+ "$id": "material/builders/single-material/two-dimensional/slab/builder-parameters",
3
+ "$schema": "http://json-schema.org/draft-07/schema#",
4
+ "title": "Slab Builder Parameters Schema",
5
+ "description": "Parameters for the slab builder",
6
+ "type": "object",
7
+ "allOf": [
8
+ {
9
+ "$ref": "../../../../../apse/materials/builders/slab/pymatgen/parameters.json"
10
+ }
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+ ]
12
+ }
@@ -0,0 +1,12 @@
1
+ {
2
+ "$id": "material/builders/single-material/two-dimensional/slab/selector-parameters",
3
+ "$schema": "http://json-schema.org/draft-07/schema#",
4
+ "title": "Slab Selector Parameters Schema",
5
+ "description": "Parameters for slab selection",
6
+ "type": "object",
7
+ "properties": {
8
+ "termination": {
9
+ "$ref": "../../../../../material/reusable/slab/termination.json"
10
+ }
11
+ }
12
+ }
@@ -0,0 +1,18 @@
1
+ {
2
+ "$id": "material/reusable/repetitions",
3
+ "$schema": "http://json-schema.org/draft-07/schema#",
4
+ "title": "Crystal Repetitions Schema",
5
+ "description": "Number of unit cells to repeat in each direction for a crystal structure.",
6
+ "type": "array",
7
+ "items": {
8
+ "type": "integer",
9
+ "minimum": 1
10
+ },
11
+ "minItems": 3,
12
+ "maxItems": 3,
13
+ "default": [
14
+ 1,
15
+ 1,
16
+ 1
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+ ]
18
+ }
@@ -0,0 +1,11 @@
1
+ {
2
+ "$id": "material/reusable/slab/enums",
3
+ "$schema": "http://json-schema.org/draft-07/schema#",
4
+ "title": "Surface Types Enum",
5
+ "$comment": "The surface types used by passivation and surface analysis",
6
+ "enum": [
7
+ "top",
8
+ "bottom",
9
+ "both"
10
+ ]
11
+ }
@@ -0,0 +1,17 @@
1
+ {
2
+ "$id": "material/reusable/slab/miller-indices",
3
+ "$schema": "http://json-schema.org/draft-07/schema#",
4
+ "title": "Miller Indices Schema",
5
+ "description": "Miller indices for crystallographic plane designation",
6
+ "type": "array",
7
+ "items": {
8
+ "type": "integer"
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+ },
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+ "minItems": 3,
11
+ "maxItems": 3,
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+ "default": [
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+ 0,
14
+ 0,
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+ 1
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+ ]
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+ }
@@ -0,0 +1,9 @@
1
+ {
2
+ "$id": "material/reusable/slab/number-of-layers",
3
+ "$schema": "http://json-schema.org/draft-07/schema#",
4
+ "title": "number_of_layers Schema",
5
+ "description": "Number of atomic layers in a structural component",
6
+ "type": "integer",
7
+ "minimum": 1,
8
+ "default": 1
9
+ }
@@ -0,0 +1,23 @@
1
+ {
2
+ "$id": "material/reusable/slab/termination",
3
+ "$schema": "http://json-schema.org/draft-07/schema#",
4
+ "title": "Termination Schema",
5
+ "description": "Defines a specific termination of a slab",
6
+ "type": "object",
7
+ "required": [
8
+ "chemical_elements",
9
+ "space_group_symmetry_label"
10
+ ],
11
+ "properties": {
12
+ "chemical_elements": {
13
+ "title": "Chemical Elements",
14
+ "description": "Chemical elements at the termination",
15
+ "type": "string"
16
+ },
17
+ "space_group_symmetry_label": {
18
+ "title": "Space Group Symmetry Label",
19
+ "description": "Space group symmetry designation for the termination",
20
+ "type": "string"
21
+ }
22
+ }
23
+ }
@@ -0,0 +1,9 @@
1
+ {
2
+ "$id": "material/reusable/slab/vacuum",
3
+ "$schema": "http://json-schema.org/draft-07/schema#",
4
+ "title": "Vacuum Schema",
5
+ "description": "Vacuum thickness in Angstroms",
6
+ "type": "number",
7
+ "minimum": 0.0,
8
+ "default": 5.0
9
+ }