@mat3ra/esse 2025.5.17-1 → 2025.5.17-2

This diff represents the content of publicly available package versions that have been released to one of the supported registries. The information contained in this diff is provided for informational purposes only and reflects changes between package versions as they appear in their respective public registries.
Files changed (46) hide show
  1. package/dist/js/example/core/reusable/coordinate_conditions/box.json +13 -0
  2. package/dist/js/example/material/reusable/slab_configuration_with_termination.json +156 -0
  3. package/dist/js/example/materials_category/defects/two_dimensional/grain_boundary_plane/configuration.json +475 -0
  4. package/dist/js/json_include/index.js +1 -0
  5. package/dist/js/schema/core/reusable/axis_enum.json +12 -0
  6. package/dist/js/schema/core/reusable/coordinate_conditions/base.json +24 -0
  7. package/dist/js/schema/core/reusable/coordinate_conditions/box.json +47 -0
  8. package/dist/js/schema/core/reusable/coordinate_conditions/enum.json +13 -0
  9. package/dist/js/schema/material/reusable/slab_configuration_with_termination.json +996 -0
  10. package/dist/js/schema/material/reusable/stack/slab_in_stack.json +1005 -0
  11. package/dist/js/schema/material/reusable/stack/stack_of_slabs.json +1032 -0
  12. package/dist/js/schema/material/reusable/stack/stack_of_two_slabs.json +1033 -0
  13. package/dist/js/schema/material/reusable/{supercell_matrix_2d.json → supercell/supercell_matrix_2d.json} +1 -1
  14. package/dist/js/schema/material/reusable/{supercell_matrix_3d.json → supercell/supercell_matrix_3d.json} +1 -1
  15. package/dist/js/schema/materials_category/defects/two_dimensional/grain_boundary_plane/configuration.json +2019 -0
  16. package/dist/js/schema/materials_category/defects/two_dimensional/island/condition.json.json +52 -0
  17. package/dist/js/schema/materials_category/defects/two_dimensional/island/configuration.json +845 -0
  18. package/dist/js/schema/materials_category/multi_material/interfaces/configuration.json +1034 -0
  19. package/dist/js/schema/materials_category/single_material/two_dimensional/slab/configuration.json +3 -9
  20. package/dist/js/schemas.json +1 -1
  21. package/dist/js/types.d.ts +5516 -1356
  22. package/example/core/reusable/coordinate_conditions/box.json +13 -0
  23. package/example/material/reusable/slab_configuration_with_termination.json +8 -0
  24. package/example/material/reusable/supercell/supercell_matrix_3d.json +11 -0
  25. package/example/materials_category/defects/two-dimensional/grain_boundary_plane/configuration.json +21 -0
  26. package/package.json +1 -1
  27. package/schema/core/primitive/axis_3d_names_enum.json +12 -0
  28. package/schema/core/reusable/coordinate_conditions/base.json +15 -0
  29. package/schema/core/reusable/coordinate_conditions/box.json +25 -0
  30. package/schema/core/reusable/coordinate_conditions/enum.json +13 -0
  31. package/schema/material/reusable/slab_configuration_with_termination.json +19 -0
  32. package/schema/material/reusable/stack/slab_in_stack.json +26 -0
  33. package/schema/material/reusable/stack/stack_of_slabs.json +31 -0
  34. package/schema/material/reusable/stack/stack_of_two_slabs.json +17 -0
  35. package/schema/material/reusable/{supercell_matrix_2d.json → supercell/supercell_matrix_2d.json} +1 -1
  36. package/schema/material/reusable/{supercell_matrix_3d.json → supercell/supercell_matrix_3d.json} +1 -1
  37. package/schema/materials_category/defects/two-dimensional/grain_boundary_plane/configuration.json +20 -0
  38. package/schema/materials_category/defects/two-dimensional/island/condition.json +9 -0
  39. package/schema/materials_category/defects/two-dimensional/island/configuration.json +18 -0
  40. package/schema/materials_category/multi-material/interfaces/configuration.json +12 -0
  41. package/schema/materials_category/single_material/two_dimensional/slab/configuration.json +4 -10
  42. package/src/js/json_include/index.ts +1 -0
  43. package/example/material/reusable/supercell_matrix_3d.json +0 -5
  44. /package/dist/js/example/material/reusable/{supercell_matrix_2d.json → supercell/supercell_matrix_2d.json} +0 -0
  45. /package/dist/js/example/material/reusable/{supercell_matrix_3d.json → supercell/supercell_matrix_3d.json} +0 -0
  46. /package/example/material/reusable/{supercell_matrix_2d.json → supercell/supercell_matrix_2d.json} +0 -0
package/dist/js/example/core/reusable/coordinate_conditions/box.json ADDED
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package/dist/js/example/material/reusable/slab_configuration_with_termination.json ADDED
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+ "name": "Silicon FCC",
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+ "slug": "silicon-fcc",
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package/dist/js/example/materials_category/defects/two_dimensional/grain_boundary_plane/configuration.json ADDED
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422
+ 0.000131415
423
+ ],
424
+ "alat": 1,
425
+ "b": [
426
+ 0.000121312,
427
+ 5,
428
+ 0.000121314
429
+ ],
430
+ "c": [
431
+ 0.000121313,
432
+ 0.000121312,
433
+ 5
434
+ ],
435
+ "units": "angstrom"
436
+ }
437
+ },
438
+ "name": "Silicon FCC",
439
+ "owner": {
440
+ "_id": "HtxACY2wX4b2hS8Rv",
441
+ "cls": "Account",
442
+ "slug": "exabyte"
443
+ },
444
+ "scaledHash": "5bd4eb168e3530628eb1295d88221cbb",
445
+ "schemaVersion": "0.2.0",
446
+ "slug": "silicon-fcc",
447
+ "unitCellFormula": "Si2",
448
+ "updatedAt": "2016-04-04T17:58:42.867Z"
449
+ },
450
+ "miller_indices": [
451
+ 0,
452
+ 0,
453
+ 1
454
+ ],
455
+ "number_of_layers": 3,
456
+ "vacuum": 15,
457
+ "xy_supercell_matrix": [
458
+ [
459
+ 1,
460
+ 0
461
+ ],
462
+ [
463
+ 0,
464
+ 1
465
+ ]
466
+ ],
467
+ "use_conventional_cell": true,
468
+ "use_orthogonal_z": true,
469
+ "make_primitive": true
470
+ },
471
+ "termination": {
472
+ "chemical_elements": "Si",
473
+ "space_group_symmetry_label": "P4/mmm_2"
474
+ }
475
+ }
package/dist/js/json_include/index.js CHANGED
@@ -64,6 +64,7 @@ class JSONInclude {
64
64
  */
65
65
  parseIncludeStatements(filePath) {
66
66
  const data = (0, common_1.safeParseJSON)(fs_1.default.readFileSync(filePath, "utf8"));
67
+ console.log("Parsing file: ", filePath);
67
68
  if (settings_1.OBJECT_ONLY && !(0, common_1.isInstanceOf)(data, "Object")) {
68
69
  throw new Error("The JSON file being included should always be a dict rather than a list");
69
70
  }
package/dist/js/schema/core/reusable/axis_enum.json ADDED
@@ -0,0 +1,12 @@
1
+ {
2
+ "$id": "core/reusable/axis-enum",
3
+ "$schema": "http://json-schema.org/draft-07/schema#",
4
+ "title": "Axis Enum",
5
+ "type": "string",
6
+ "description": "Enum for axis types",
7
+ "enum": [
8
+ "x",
9
+ "y",
10
+ "z"
11
+ ]
12
+ }
package/dist/js/schema/core/reusable/coordinate_conditions/base.json ADDED
@@ -0,0 +1,24 @@
1
+ {
2
+ "$id": "core/reusable/coordinate-conditions/base",
3
+ "$schema": "http://json-schema.org/draft-07/schema#",
4
+ "title": "Coordinate Condition Schema",
5
+ "description": "Base interface for coordinate shape filters",
6
+ "type": "object",
7
+ "required": [
8
+ "shape"
9
+ ],
10
+ "properties": {
11
+ "shape": {
12
+ "$schema": "http://json-schema.org/draft-07/schema#",
13
+ "title": "Coordinate Shape Enum",
14
+ "type": "string",
15
+ "enum": [
16
+ "cylinder",
17
+ "sphere",
18
+ "box",
19
+ "triangular_prism",
20
+ "plane"
21
+ ]
22
+ }
23
+ }
24
+ }