@mat3ra/esse 2025.7.29-0 → 2025.8.6-1

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Files changed (41) hide show
  1. package/dist/js/example/materials_category_components/operations/core/combinations/stack.json +11 -1
  2. package/dist/js/example/software/template.json +1 -0
  3. package/dist/js/example/software_directory/modeling/unit/execution.json +13 -2
  4. package/dist/js/example/software_directory/scripting/unit/execution.json +13 -2
  5. package/dist/js/schema/materials_category/compound_pristine_structures/two_dimensional/interface/configuration.json +174 -3687
  6. package/dist/js/schema/materials_category/defective_structures/one_dimensional/grain_boundary_linear/configuration.json +174 -3687
  7. package/dist/js/schema/materials_category/defective_structures/two_dimensional/adatom/configuration.json +46 -0
  8. package/dist/js/schema/materials_category/defective_structures/two_dimensional/grain_boundary_planar/configuration.json +174 -3687
  9. package/dist/js/schema/materials_category/defective_structures/two_dimensional/island/configuration.json +69 -0
  10. package/dist/js/schema/materials_category/defective_structures/two_dimensional/terrace/configuration.json +69 -0
  11. package/dist/js/schema/materials_category/pristine_structures/two_dimensional/nanoribbon.json +46 -0
  12. package/dist/js/schema/materials_category/pristine_structures/two_dimensional/nanotape.json +23 -0
  13. package/dist/js/schema/materials_category/pristine_structures/two_dimensional/slab.json +23 -0
  14. package/dist/js/schema/materials_category/pristine_structures/two_dimensional/slab_strained_supercell.json +23 -0
  15. package/dist/js/schema/materials_category_components/entities/reusable/{repetitions.json → three_dimensional/repetitions.json} +1 -1
  16. package/dist/js/schema/materials_category_components/entities/reusable/two_dimensional/slab_stack_configuration.json +46 -0
  17. package/dist/js/schema/materials_category_components/operations/core/combinations/stack.json +23 -0
  18. package/dist/js/schema/software/template.json +6 -1
  19. package/dist/js/schema/software_directory/modeling/unit/execution.json +6 -1
  20. package/dist/js/schema/software_directory/scripting/unit/execution.json +6 -1
  21. package/dist/js/schema/workflow/unit/input/_input.json +6 -1
  22. package/dist/js/schema/workflow/unit/input/_inputItem.json +6 -1
  23. package/dist/js/schemas.json +1 -1
  24. package/dist/js/types.d.ts +1878 -7908
  25. package/example/materials_category_components/entities/reusable/three-dimensional/repetitions.json +3 -0
  26. package/example/materials_category_components/operations/core/combinations/stack.json +12 -2
  27. package/example/software/template.json +1 -0
  28. package/example/software_directory/modeling/unit/execution.json +1 -2
  29. package/example/software_directory/scripting/unit/execution.json +1 -2
  30. package/package.json +1 -1
  31. package/schema/materials_category/compound_pristine_structures/two-dimensional/interface/configuration.json +0 -6
  32. package/schema/materials_category/manifest.yaml +55 -133
  33. package/schema/materials_category_components/entities/reusable/{repetitions.json → three-dimensional/repetitions.json} +1 -1
  34. package/schema/materials_category_components/operations/core/combinations/stack.json +17 -0
  35. package/schema/workflow/unit/input/_inputItem.json +6 -1
  36. package/dist/js/example/materials_category/pristine_structures/two_dimensional/slab_strained_supercell_with_gap.json +0 -306
  37. package/dist/js/schema/materials_category/pristine_structures/two_dimensional/slab_strained_supercell_with_gap.json +0 -1815
  38. package/example/materials_category/pristine_structures/two-dimensional/slab_strained_supercell_with_gap.json +0 -56
  39. package/example/materials_category_components/entities/reusable/repetitions.json +0 -1
  40. package/schema/materials_category/pristine_structures/two-dimensional/slab_strained_supercell_with_gap.json +0 -18
  41. /package/dist/js/example/materials_category_components/entities/reusable/{repetitions.json → three_dimensional/repetitions.json} +0 -0
package/dist/js/example/materials_category_components/operations/core/combinations/stack.json CHANGED
@@ -261,5 +261,15 @@
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  }
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  }
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  ],
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- "direction": "z"
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+ "direction": "z",
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+ "gaps": [
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+ {
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+ "id": 0,
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+ "value": 2.5
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+ },
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+ {
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+ "id": 1,
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+ "value": 3
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+ }
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+ ]
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  }
package/dist/js/example/software/template.json CHANGED
@@ -4,6 +4,7 @@
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  "6.0"
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  ],
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  "content": "K_POINTS automatic\n{{nkx}} {{nky}} {{nkz}} 0 0 0",
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+ "rendered": "K_POINTS automatic\n10 10 10 0 0 0",
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  "contextProviders": [
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  {
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  "name": "KGridManagerMixin"
package/dist/js/example/software_directory/modeling/unit/execution.json CHANGED
@@ -9,8 +9,19 @@
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  "head": true,
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  "input": [
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  {
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- "content": "K_POINTS automatic\n2 2 2 0 0 0",
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- "name": "pw_scf.in"
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+ "applicationName": "espresso",
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+ "applicationVersions": [
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+ "6.0"
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+ ],
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+ "content": "K_POINTS automatic\n{{nkx}} {{nky}} {{nkz}} 0 0 0",
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+ "rendered": "K_POINTS automatic\n10 10 10 0 0 0",
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+ "contextProviders": [
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+ {
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+ "name": "KGridManagerMixin"
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+ }
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+ ],
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+ "executableName": "pw.x",
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+ "name": "kpoints_grid"
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  }
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  ],
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  "name": "modeling",
package/dist/js/example/software_directory/scripting/unit/execution.json CHANGED
@@ -12,8 +12,19 @@
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  "head": true,
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  "input": [
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  {
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- "content": "print('Hello World!')",
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- "name": "script.py"
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+ "applicationName": "espresso",
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+ "applicationVersions": [
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+ "6.0"
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+ ],
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+ "content": "K_POINTS automatic\n{{nkx}} {{nky}} {{nkz}} 0 0 0",
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+ "rendered": "K_POINTS automatic\n10 10 10 0 0 0",
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+ "contextProviders": [
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+ {
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+ "name": "KGridManagerMixin"
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+ }
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+ ],
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+ "executableName": "pw.x",
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+ "name": "kpoints_grid"
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  }
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  ],
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  "name": "scripting",