@mat3ra/esse 2024.3.25-2 → 2024.3.25-4

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 (558) hide show
  1. package/dist/js/example/3pse/db/nist_jarvis/2024.3.13/db_entry.json +91 -0
  2. package/dist/js/example/3pse/file/applications/espresso/7.2/pw.x.json +94 -0
  3. package/dist/js/example/core/abstract/2d_data.json +19 -0
  4. package/dist/js/example/core/abstract/2d_plot.json +26 -0
  5. package/dist/js/example/core/abstract/3d_grid.json +12 -0
  6. package/dist/js/example/core/abstract/3d_tensor.json +17 -0
  7. package/dist/js/example/core/abstract/3d_vector_basis.json +17 -0
  8. package/dist/js/example/core/abstract/point.json +5 -0
  9. package/dist/js/example/core/abstract/vector.json +5 -0
  10. package/dist/js/example/core/primitive/1d_data_series.json +12 -0
  11. package/dist/js/example/core/primitive/3d_lattice.json +8 -0
  12. package/dist/js/example/core/primitive/array_of_3_booleans.json +5 -0
  13. package/dist/js/example/core/primitive/array_of_3_numbers.json +5 -0
  14. package/dist/js/example/core/primitive/array_of_ids.json +8 -0
  15. package/dist/js/example/core/primitive/axis.json +4 -0
  16. package/dist/js/example/core/primitive/scalar.json +3 -0
  17. package/dist/js/example/core/primitive/string.json +3 -0
  18. package/dist/js/example/core/reference/experiment/condition.json +12 -0
  19. package/dist/js/example/core/reference/experiment/location.json +4 -0
  20. package/dist/js/example/core/reference/experiment.json +38 -0
  21. package/dist/js/example/core/reference/literature/name.json +5 -0
  22. package/dist/js/example/core/reference/literature/pages.json +4 -0
  23. package/dist/js/example/core/reference/literature.json +10 -0
  24. package/dist/js/example/core/reference/modeling/exabyte.json +9 -0
  25. package/dist/js/example/core/reference/modeling.json +9 -0
  26. package/dist/js/example/core/reference.json +9 -0
  27. package/dist/js/example/core/reusable/atomic_vectors.json +18 -0
  28. package/dist/js/example/core/reusable/band_gap.json +16 -0
  29. package/dist/js/example/core/reusable/energy.json +5 -0
  30. package/dist/js/example/core/reusable/file_metadata.json +5 -0
  31. package/dist/js/example/core/reusable/object_storage_container_data.json +8 -0
  32. package/dist/js/example/element.json +17 -0
  33. package/dist/js/example/job/compute.json +26 -0
  34. package/dist/js/example/job.json +183 -0
  35. package/dist/js/example/material.json +128 -0
  36. package/dist/js/example/method/categorized_method.json +47 -0
  37. package/dist/js/example/method/method_parameters.json +3 -0
  38. package/dist/js/example/method.json +7 -0
  39. package/dist/js/example/methods_directory/legacy/localorbital.json +4 -0
  40. package/dist/js/example/methods_directory/legacy/pseudopotential.json +4 -0
  41. package/dist/js/example/methods_directory/legacy/regression.json +61 -0
  42. package/dist/js/example/methods_directory/legacy/unknown.json +4 -0
  43. package/dist/js/example/methods_directory/mathematical/cg.json +10 -0
  44. package/dist/js/example/methods_directory/mathematical/regression.json +65 -0
  45. package/dist/js/example/methods_directory/physical/ao/dunning.json +13 -0
  46. package/dist/js/example/methods_directory/physical/psp/file.json +54 -0
  47. package/dist/js/example/methods_directory/physical/psp.json +67 -0
  48. package/dist/js/example/methods_directory/physical/pw.json +9 -0
  49. package/dist/js/example/methods_directory/physical/smearing.json +10 -0
  50. package/dist/js/example/methods_directory/physical/tetrahedron.json +10 -0
  51. package/dist/js/example/model/categorized_model.json +77 -0
  52. package/dist/js/example/model/model_parameters.json +7 -0
  53. package/dist/js/example/model.json +11 -0
  54. package/dist/js/example/models_category/pb/qm/abin/gw.json +7 -0
  55. package/dist/js/example/models_category/pb/qm/dft/ksdft.json +6 -0
  56. package/dist/js/example/models_category/pb/qm/semp.json +5 -0
  57. package/dist/js/example/models_directory/gga.json +15 -0
  58. package/dist/js/example/models_directory/gw.json +15 -0
  59. package/dist/js/example/models_directory/hybrid.json +15 -0
  60. package/dist/js/example/models_directory/lda.json +15 -0
  61. package/dist/js/example/models_directory/legacy/dft.json +12 -0
  62. package/dist/js/example/models_directory/legacy/ml.json +11 -0
  63. package/dist/js/example/models_directory/legacy/unknown.json +11 -0
  64. package/dist/js/example/models_directory/re.json +10 -0
  65. package/dist/js/example/project.json +25 -0
  66. package/dist/js/example/properties_directory/electronic_configuration.json +4 -0
  67. package/dist/js/example/properties_directory/elemental/atomic_radius.json +4 -0
  68. package/dist/js/example/properties_directory/elemental/electronegativity.json +4 -0
  69. package/dist/js/example/properties_directory/elemental/ionization_potential.json +4 -0
  70. package/dist/js/example/properties_directory/non_scalar/band_gaps.json +25 -0
  71. package/dist/js/example/properties_directory/non_scalar/band_structure.json +47 -0
  72. package/dist/js/example/properties_directory/non_scalar/charge_density_profile.json +22 -0
  73. package/dist/js/example/properties_directory/non_scalar/density_of_states.json +55 -0
  74. package/dist/js/example/properties_directory/non_scalar/dielectric_tensor.json +133 -0
  75. package/dist/js/example/properties_directory/non_scalar/file_content.json +13 -0
  76. package/dist/js/example/properties_directory/non_scalar/hubbard_u.json +24 -0
  77. package/dist/js/example/properties_directory/non_scalar/hubbard_v.json +22 -0
  78. package/dist/js/example/properties_directory/non_scalar/hubbard_v_nn.json +24 -0
  79. package/dist/js/example/properties_directory/non_scalar/phonon_dispersions.json +41 -0
  80. package/dist/js/example/properties_directory/non_scalar/phonon_dos.json +37 -0
  81. package/dist/js/example/properties_directory/non_scalar/potential_profile.json +32 -0
  82. package/dist/js/example/properties_directory/non_scalar/reaction_energy_profile.json +30 -0
  83. package/dist/js/example/properties_directory/non_scalar/stress_tensor.json +21 -0
  84. package/dist/js/example/properties_directory/non_scalar/total_energy_contributions.json +44 -0
  85. package/dist/js/example/properties_directory/non_scalar/vibrational_spectrum.json +25 -0
  86. package/dist/js/example/properties_directory/scalar/electron_affinity.json +5 -0
  87. package/dist/js/example/properties_directory/scalar/fermi_energy.json +5 -0
  88. package/dist/js/example/properties_directory/scalar/formation_energy.json +5 -0
  89. package/dist/js/example/properties_directory/scalar/ionization_potential.json +5 -0
  90. package/dist/js/example/properties_directory/scalar/pressure.json +5 -0
  91. package/dist/js/example/properties_directory/scalar/reaction_energy_barrier.json +5 -0
  92. package/dist/js/example/properties_directory/scalar/surface_energy.json +5 -0
  93. package/dist/js/example/properties_directory/scalar/total_energy.json +5 -0
  94. package/dist/js/example/properties_directory/scalar/total_force.json +5 -0
  95. package/dist/js/example/properties_directory/scalar/valence_band_offset.json +5 -0
  96. package/dist/js/example/properties_directory/scalar/zero_point_energy.json +5 -0
  97. package/dist/js/example/properties_directory/structural/atomic_forces.json +22 -0
  98. package/dist/js/example/properties_directory/structural/basis/atomic_constraints.json +21 -0
  99. package/dist/js/example/properties_directory/structural/basis/atomic_coordinate.json +8 -0
  100. package/dist/js/example/properties_directory/structural/basis/atomic_coordinates.json +21 -0
  101. package/dist/js/example/properties_directory/structural/basis/atomic_element.json +4 -0
  102. package/dist/js/example/properties_directory/structural/basis/bonds.json +24 -0
  103. package/dist/js/example/properties_directory/structural/basis.json +46 -0
  104. package/dist/js/example/properties_directory/structural/density.json +5 -0
  105. package/dist/js/example/properties_directory/structural/elemental_ratio.json +5 -0
  106. package/dist/js/example/properties_directory/structural/inchi.json +4 -0
  107. package/dist/js/example/properties_directory/structural/inchi_key.json +4 -0
  108. package/dist/js/example/properties_directory/structural/lattice/lattice_bravais.json +13 -0
  109. package/dist/js/example/properties_directory/structural/lattice/lattice_vectors.json +19 -0
  110. package/dist/js/example/properties_directory/structural/lattice.json +33 -0
  111. package/dist/js/example/properties_directory/structural/magnetic_moments.json +22 -0
  112. package/dist/js/example/properties_directory/structural/molecular_pattern.json +71 -0
  113. package/dist/js/example/properties_directory/structural/p_norm.json +5 -0
  114. package/dist/js/example/properties_directory/structural/symmetry.json +9 -0
  115. package/dist/js/example/properties_directory/structural/volume.json +5 -0
  116. package/dist/js/example/properties_directory/workflow/convergence/electronic.json +15 -0
  117. package/dist/js/example/properties_directory/workflow/convergence/ionic.json +20 -0
  118. package/dist/js/example/properties_directory/workflow/convergence/kpoint.json +22 -0
  119. package/dist/js/example/property/base.json +31 -0
  120. package/dist/js/example/software/application.json +7 -0
  121. package/dist/js/example/software/executable.json +20 -0
  122. package/dist/js/example/software/flavor.json +9 -0
  123. package/dist/js/example/software/template.json +14 -0
  124. package/dist/js/example/software_directory/ml/exabyteml.json +6 -0
  125. package/dist/js/example/software_directory/ml/unit/execution/evaluate/cross_validate.json +20 -0
  126. package/dist/js/example/software_directory/ml/unit/execution/initialize.json +23 -0
  127. package/dist/js/example/software_directory/ml/unit/execution/score.json +18 -0
  128. package/dist/js/example/software_directory/ml/unit/execution/train.json +29 -0
  129. package/dist/js/example/software_directory/ml/unit/processing/data_transformation/manipulation.json +14 -0
  130. package/dist/js/example/software_directory/ml/unit/processing/data_transformation/scale_and_reduce.json +26 -0
  131. package/dist/js/example/software_directory/ml/unit/processing/feature_selection/filter_based.json +13 -0
  132. package/dist/js/example/software_directory/modeling/espresso/arguments.json +5 -0
  133. package/dist/js/example/software_directory/modeling/espresso.json +6 -0
  134. package/dist/js/example/software_directory/modeling/nwchem.json +6 -0
  135. package/dist/js/example/software_directory/modeling/unit/execution.json +19 -0
  136. package/dist/js/example/software_directory/modeling/vasp.json +6 -0
  137. package/dist/js/example/software_directory/scripting/jupyter_lab.json +8 -0
  138. package/dist/js/example/software_directory/scripting/python.json +8 -0
  139. package/dist/js/example/software_directory/scripting/shell.json +8 -0
  140. package/dist/js/example/software_directory/scripting/unit/execution.json +22 -0
  141. package/dist/js/example/system/_material.json +5 -0
  142. package/dist/js/example/system/_parent_job.json +5 -0
  143. package/dist/js/example/system/_project.json +5 -0
  144. package/dist/js/example/system/consistency_check.json +6 -0
  145. package/dist/js/example/system/creator.json +5 -0
  146. package/dist/js/example/system/entity_reference.json +5 -0
  147. package/dist/js/example/system/file_source.json +6 -0
  148. package/dist/js/example/system/iframe_message.json +9 -0
  149. package/dist/js/example/system/message.json +16 -0
  150. package/dist/js/example/system/owner.json +5 -0
  151. package/dist/js/example/workflow/subworkflow.json +93 -0
  152. package/dist/js/example/workflow/unit/assignment.json +19 -0
  153. package/dist/js/example/workflow/unit/condition.json +22 -0
  154. package/dist/js/example/workflow/unit/execution.json +66 -0
  155. package/dist/js/example/workflow/unit/input/_inputItemScope.json +4 -0
  156. package/dist/js/example/workflow/unit/io/api.json +31 -0
  157. package/dist/js/example/workflow/unit/io/db.json +15 -0
  158. package/dist/js/example/workflow/unit/io/object_storage.json +12 -0
  159. package/dist/js/example/workflow/unit/io.json +41 -0
  160. package/dist/js/example/workflow/unit/map.json +16 -0
  161. package/dist/js/example/workflow/unit/processing.json +13 -0
  162. package/dist/js/example/workflow/unit/reduce.json +16 -0
  163. package/dist/js/example/workflow/unit/runtime/runtime_items.json +14 -0
  164. package/dist/js/example/workflow.json +129 -0
  165. package/dist/js/schema/3pse/db/nist_jarvis/2024.3.13/atoms.json +79 -0
  166. package/dist/js/schema/3pse/db/nist_jarvis/2024.3.13/db_entry.json +91 -0
  167. package/dist/js/schema/3pse/file/applications/espresso/7.2/pw.x/atomic_positions.json +72 -0
  168. package/dist/js/schema/3pse/file/applications/espresso/7.2/pw.x/atomic_species.json +30 -0
  169. package/dist/js/schema/3pse/file/applications/espresso/7.2/pw.x/cell.json +89 -0
  170. package/dist/js/schema/3pse/file/applications/espresso/7.2/pw.x/cell_parameters.json +54 -0
  171. package/dist/js/schema/3pse/file/applications/espresso/7.2/pw.x/control.json +181 -0
  172. package/dist/js/schema/3pse/file/applications/espresso/7.2/pw.x/electrons.json +163 -0
  173. package/dist/js/schema/3pse/file/applications/espresso/7.2/pw.x/hubbard.json +219 -0
  174. package/dist/js/schema/3pse/file/applications/espresso/7.2/pw.x/ions.json +216 -0
  175. package/dist/js/schema/3pse/file/applications/espresso/7.2/pw.x/k_points.json +87 -0
  176. package/dist/js/schema/3pse/file/applications/espresso/7.2/pw.x/system.json +652 -0
  177. package/dist/js/schema/3pse/file/applications/espresso/7.2/pw.x.json +1776 -0
  178. package/dist/js/schema/core/abstract/2d_data.json +31 -0
  179. package/dist/js/schema/core/abstract/2d_plot.json +74 -0
  180. package/dist/js/schema/core/abstract/3d_grid.json +32 -0
  181. package/dist/js/schema/core/abstract/3d_tensor.json +18 -0
  182. package/dist/js/schema/core/abstract/3d_vector_basis.json +43 -0
  183. package/dist/js/schema/core/abstract/point.json +11 -0
  184. package/dist/js/schema/core/abstract/vector.json +27 -0
  185. package/dist/js/schema/core/primitive/1d_data_series.json +16 -0
  186. package/dist/js/schema/core/primitive/3d_lattice.json +40 -0
  187. package/dist/js/schema/core/primitive/array_of_3_booleans.json +11 -0
  188. package/dist/js/schema/core/primitive/array_of_3_numbers.json +11 -0
  189. package/dist/js/schema/core/primitive/array_of_ids.json +16 -0
  190. package/dist/js/schema/core/primitive/array_of_strings.json +11 -0
  191. package/dist/js/schema/core/primitive/axis.json +19 -0
  192. package/dist/js/schema/core/primitive/group_info.json +16 -0
  193. package/dist/js/schema/core/primitive/integer_one_or_zero.json +8 -0
  194. package/dist/js/schema/core/primitive/linked_list/base_node.json +36 -0
  195. package/dist/js/schema/core/primitive/linked_list/named_node.json +40 -0
  196. package/dist/js/schema/core/primitive/linked_list/named_node_in_group.json +48 -0
  197. package/dist/js/schema/core/primitive/linked_list/node_with_type.json +39 -0
  198. package/dist/js/schema/core/primitive/linked_list.json +171 -0
  199. package/dist/js/schema/core/primitive/scalar.json +14 -0
  200. package/dist/js/schema/core/primitive/slugified_entry.json +21 -0
  201. package/dist/js/schema/core/primitive/slugified_entry_or_slug.json +31 -0
  202. package/dist/js/schema/core/primitive/string.json +14 -0
  203. package/dist/js/schema/core/reference/exabyte.json +19 -0
  204. package/dist/js/schema/core/reference/experiment/condition.json +31 -0
  205. package/dist/js/schema/core/reference/experiment/location.json +20 -0
  206. package/dist/js/schema/core/reference/experiment.json +249 -0
  207. package/dist/js/schema/core/reference/literature/name.json +24 -0
  208. package/dist/js/schema/core/reference/literature/pages.json +17 -0
  209. package/dist/js/schema/core/reference/literature.json +131 -0
  210. package/dist/js/schema/core/reference/modeling/exabyte.json +46 -0
  211. package/dist/js/schema/core/reference/modeling.json +52 -0
  212. package/dist/js/schema/core/reference.json +436 -0
  213. package/dist/js/schema/core/reusable/atomic_data/per_orbital.json +22 -0
  214. package/dist/js/schema/core/reusable/atomic_data/per_orbital_pair.json +39 -0
  215. package/dist/js/schema/core/reusable/atomic_data/value_number.json +13 -0
  216. package/dist/js/schema/core/reusable/atomic_data/value_string.json +13 -0
  217. package/dist/js/schema/core/reusable/atomic_data_per_orbital_numeric.json +26 -0
  218. package/dist/js/schema/core/reusable/atomic_data_per_orbital_pair_numeric.json +43 -0
  219. package/dist/js/schema/core/reusable/atomic_orbital.json +32 -0
  220. package/dist/js/schema/core/reusable/atomic_scalars.json +29 -0
  221. package/dist/js/schema/core/reusable/atomic_strings.json +19 -0
  222. package/dist/js/schema/core/reusable/atomic_vectors.json +42 -0
  223. package/dist/js/schema/core/reusable/band_gap.json +64 -0
  224. package/dist/js/schema/core/reusable/categories.json +159 -0
  225. package/dist/js/schema/core/reusable/category_path.json +7 -0
  226. package/dist/js/schema/core/reusable/dielectric_tensor_component.json +46 -0
  227. package/dist/js/schema/core/reusable/energy.json +39 -0
  228. package/dist/js/schema/core/reusable/file_metadata.json +21 -0
  229. package/dist/js/schema/core/reusable/frequency_function_matrix.json +30 -0
  230. package/dist/js/schema/core/reusable/object_storage_container_data.json +32 -0
  231. package/dist/js/schema/definitions/units.json +103 -0
  232. package/dist/js/schema/element.json +103 -0
  233. package/dist/js/schema/in_memory_entity/base.json +65 -0
  234. package/dist/js/schema/in_memory_entity/defaultable.json +70 -0
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  244. package/dist/js/schema/method/categorized_method.json +221 -0
  245. package/dist/js/schema/method/method_parameters.json +47 -0
  246. package/dist/js/schema/method/unit_method.json +191 -0
  247. package/dist/js/schema/method.json +28 -0
  248. package/dist/js/schema/methods_category/mathematical/diff/enum_options.json +8 -0
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  260. package/dist/js/schema/methods_category/mathematical/enum_options.json +45 -0
  261. package/dist/js/schema/methods_category/mathematical/fapprx/basisexp.json +165 -0
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  269. package/dist/js/schema/methods_category/mathematical/intgr/analytic/enum_options.json +20 -0
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  272. package/dist/js/schema/methods_category/mathematical/intgr/diffeq/enum_options.json +13 -0
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+ "required": [
7
+ "categories",
8
+ "parameters"
9
+ ],
10
+ "properties": {
11
+ "categories": {
12
+ "$schema": "http://json-schema.org/draft-07/schema#",
13
+ "title": "GW category schema",
14
+ "type": "object",
15
+ "description": "Used to categorize entities such as models and methods",
16
+ "properties": {
17
+ "type": {
18
+ "enum": [
19
+ "gw"
20
+ ],
21
+ "$schema": "http://json-schema.org/draft-07/schema#",
22
+ "title": "slugified entry or slug",
23
+ "description": "contains either object with slugified entry or slug only as a string",
24
+ "oneOf": [
25
+ {
26
+ "$schema": "http://json-schema.org/draft-07/schema#",
27
+ "title": "slugified entry",
28
+ "description": "container for machine- and human-readable identifier",
29
+ "type": "object",
30
+ "properties": {
31
+ "name": {
32
+ "description": "descriptive human-readable name of entry",
33
+ "type": "string"
34
+ },
35
+ "slug": {
36
+ "description": "machine-readable identifier",
37
+ "type": "string"
38
+ }
39
+ },
40
+ "required": [
41
+ "name",
42
+ "slug"
43
+ ]
44
+ },
45
+ {
46
+ "type": "string"
47
+ }
48
+ ]
49
+ },
50
+ "subtype": {
51
+ "enum": [
52
+ "g0w0",
53
+ "evgw0",
54
+ "evgw"
55
+ ],
56
+ "$schema": "http://json-schema.org/draft-07/schema#",
57
+ "title": "slugified entry or slug",
58
+ "description": "contains either object with slugified entry or slug only as a string",
59
+ "oneOf": [
60
+ {
61
+ "$schema": "http://json-schema.org/draft-07/schema#",
62
+ "title": "slugified entry",
63
+ "description": "container for machine- and human-readable identifier",
64
+ "type": "object",
65
+ "properties": {
66
+ "name": {
67
+ "description": "descriptive human-readable name of entry",
68
+ "type": "string"
69
+ },
70
+ "slug": {
71
+ "description": "machine-readable identifier",
72
+ "type": "string"
73
+ }
74
+ },
75
+ "required": [
76
+ "name",
77
+ "slug"
78
+ ]
79
+ },
80
+ {
81
+ "type": "string"
82
+ }
83
+ ]
84
+ },
85
+ "tier3": {
86
+ "enum": [
87
+ "abin"
88
+ ],
89
+ "$schema": "http://json-schema.org/draft-07/schema#",
90
+ "title": "slugified entry or slug",
91
+ "description": "contains either object with slugified entry or slug only as a string",
92
+ "oneOf": [
93
+ {
94
+ "$schema": "http://json-schema.org/draft-07/schema#",
95
+ "title": "slugified entry",
96
+ "description": "container for machine- and human-readable identifier",
97
+ "type": "object",
98
+ "properties": {
99
+ "name": {
100
+ "description": "descriptive human-readable name of entry",
101
+ "type": "string"
102
+ },
103
+ "slug": {
104
+ "description": "machine-readable identifier",
105
+ "type": "string"
106
+ }
107
+ },
108
+ "required": [
109
+ "name",
110
+ "slug"
111
+ ]
112
+ },
113
+ {
114
+ "type": "string"
115
+ }
116
+ ]
117
+ },
118
+ "tier2": {
119
+ "enum": [
120
+ "qm"
121
+ ],
122
+ "$schema": "http://json-schema.org/draft-07/schema#",
123
+ "title": "slugified entry or slug",
124
+ "description": "contains either object with slugified entry or slug only as a string",
125
+ "oneOf": [
126
+ {
127
+ "$schema": "http://json-schema.org/draft-07/schema#",
128
+ "title": "slugified entry",
129
+ "description": "container for machine- and human-readable identifier",
130
+ "type": "object",
131
+ "properties": {
132
+ "name": {
133
+ "description": "descriptive human-readable name of entry",
134
+ "type": "string"
135
+ },
136
+ "slug": {
137
+ "description": "machine-readable identifier",
138
+ "type": "string"
139
+ }
140
+ },
141
+ "required": [
142
+ "name",
143
+ "slug"
144
+ ]
145
+ },
146
+ {
147
+ "type": "string"
148
+ }
149
+ ]
150
+ },
151
+ "tier1": {
152
+ "enum": [
153
+ "pb"
154
+ ],
155
+ "$schema": "http://json-schema.org/draft-07/schema#",
156
+ "title": "slugified entry or slug",
157
+ "description": "contains either object with slugified entry or slug only as a string",
158
+ "oneOf": [
159
+ {
160
+ "$schema": "http://json-schema.org/draft-07/schema#",
161
+ "title": "slugified entry",
162
+ "description": "container for machine- and human-readable identifier",
163
+ "type": "object",
164
+ "properties": {
165
+ "name": {
166
+ "description": "descriptive human-readable name of entry",
167
+ "type": "string"
168
+ },
169
+ "slug": {
170
+ "description": "machine-readable identifier",
171
+ "type": "string"
172
+ }
173
+ },
174
+ "required": [
175
+ "name",
176
+ "slug"
177
+ ]
178
+ },
179
+ {
180
+ "type": "string"
181
+ }
182
+ ]
183
+ }
184
+ }
185
+ },
186
+ "parameters": {
187
+ "type": "object",
188
+ "oneOf": [
189
+ {
190
+ "$schema": "http://json-schema.org/draft-07/schema#",
191
+ "title": "LDA functional mixin",
192
+ "type": "object",
193
+ "properties": {
194
+ "functional": {
195
+ "enum": [
196
+ "pz"
197
+ ]
198
+ }
199
+ },
200
+ "additionalProperties": true
201
+ },
202
+ {
203
+ "$schema": "http://json-schema.org/draft-07/schema#",
204
+ "title": "GGA functional mixin",
205
+ "type": "object",
206
+ "properties": {
207
+ "functional": {
208
+ "enum": [
209
+ "pbe",
210
+ "pbesol"
211
+ ]
212
+ }
213
+ },
214
+ "additionalProperties": true
215
+ },
216
+ {
217
+ "$schema": "http://json-schema.org/draft-07/schema#",
218
+ "title": "Meta-GGA functional mixin",
219
+ "type": "object",
220
+ "properties": {
221
+ "functional": {
222
+ "enum": [
223
+ "scan"
224
+ ]
225
+ }
226
+ },
227
+ "additionalProperties": true
228
+ }
229
+ ],
230
+ "anyOf": [
231
+ {
232
+ "$schema": "http://json-schema.org/draft-07/schema#",
233
+ "title": "Spin-polarization mixin",
234
+ "type": "object",
235
+ "properties": {
236
+ "spinPolarization": {
237
+ "enum": [
238
+ "collinear",
239
+ "non-collinear"
240
+ ]
241
+ }
242
+ },
243
+ "additionalProperties": true
244
+ },
245
+ {
246
+ "$schema": "http://json-schema.org/draft-07/schema#",
247
+ "title": "Spin-orbit coupling mixin",
248
+ "type": "object",
249
+ "properties": {
250
+ "spinOrbitCoupling": {
251
+ "type": "boolean"
252
+ }
253
+ },
254
+ "additionalProperties": true
255
+ }
256
+ ],
257
+ "description": "Model parameters defined in-place or via model mixins",
258
+ "properties": {
259
+ "require": {
260
+ "$schema": "http://json-schema.org/draft-07/schema#",
261
+ "title": "category path schema",
262
+ "description": "TODO: Use regex once schema draft version has been updated",
263
+ "type": "string"
264
+ }
265
+ }
266
+ },
267
+ "reference": {
268
+ "$schema": "http://json-schema.org/draft-07/schema#",
269
+ "title": "literature reference schema",
270
+ "type": "object",
271
+ "properties": {
272
+ "type": {
273
+ "enum": [
274
+ "literature"
275
+ ]
276
+ },
277
+ "doi": {
278
+ "type": "string",
279
+ "description": "Digital Object Identifier of the reference."
280
+ },
281
+ "isbn": {
282
+ "type": "string",
283
+ "description": "International Standard Book Number of the reference."
284
+ },
285
+ "issn": {
286
+ "type": "string",
287
+ "description": "International Standard Serial Number of the reference."
288
+ },
289
+ "url": {
290
+ "type": "string",
291
+ "description": "Internet address of the reference."
292
+ },
293
+ "title": {
294
+ "type": "string",
295
+ "description": "Title of the work."
296
+ },
297
+ "publisher": {
298
+ "type": "string",
299
+ "description": "Publisher of the work."
300
+ },
301
+ "journal": {
302
+ "type": "string",
303
+ "description": "Journal in which the work appeared."
304
+ },
305
+ "volume": {
306
+ "type": "string",
307
+ "description": "Volume of the series in which the work appeared."
308
+ },
309
+ "year": {
310
+ "type": "string",
311
+ "description": "Year in which the reference was published."
312
+ },
313
+ "issue": {
314
+ "type": "string",
315
+ "description": "Issue of the collection in which the work appeared."
316
+ },
317
+ "pages": {
318
+ "type": "object",
319
+ "description": "Start and end pages of the work.",
320
+ "$schema": "http://json-schema.org/draft-07/schema#",
321
+ "title": "pages schema",
322
+ "required": [
323
+ "start"
324
+ ],
325
+ "properties": {
326
+ "start": {
327
+ "type": "string"
328
+ },
329
+ "end": {
330
+ "type": "string"
331
+ }
332
+ }
333
+ },
334
+ "authors": {
335
+ "type": "array",
336
+ "description": "List of authors of the work.",
337
+ "items": {
338
+ "$schema": "http://json-schema.org/draft-07/schema#",
339
+ "title": "experiment author schema",
340
+ "type": "object",
341
+ "required": [
342
+ "first",
343
+ "last"
344
+ ],
345
+ "properties": {
346
+ "first": {
347
+ "type": "string"
348
+ },
349
+ "middle": {
350
+ "type": "string"
351
+ },
352
+ "last": {
353
+ "type": "string"
354
+ },
355
+ "affiliation": {
356
+ "type": "string"
357
+ }
358
+ }
359
+ }
360
+ },
361
+ "editors": {
362
+ "type": "array",
363
+ "description": "List of editors of the work.",
364
+ "items": {
365
+ "$schema": "http://json-schema.org/draft-07/schema#",
366
+ "title": "experiment author schema",
367
+ "type": "object",
368
+ "required": [
369
+ "first",
370
+ "last"
371
+ ],
372
+ "properties": {
373
+ "first": {
374
+ "type": "string"
375
+ },
376
+ "middle": {
377
+ "type": "string"
378
+ },
379
+ "last": {
380
+ "type": "string"
381
+ },
382
+ "affiliation": {
383
+ "type": "string"
384
+ }
385
+ }
386
+ }
387
+ },
388
+ "reference": {
389
+ "type": "array",
390
+ "description": "References cited by the work. Reference objects can nest as deeply as needed. This is useful, for example, when tracking the history of a value referenced in a scholarly article; the top level reference would contain information about where the data was accessed while the nested reference would contain information about where it was originally published.",
391
+ "items": {
392
+ "type": "object"
393
+ }
394
+ }
395
+ }
396
+ },
397
+ "name": {
398
+ "description": "entity name",
399
+ "type": "string"
400
+ },
401
+ "path": {
402
+ "$schema": "http://json-schema.org/draft-07/schema#",
403
+ "title": "category path schema",
404
+ "description": "TODO: Use regex once schema draft version has been updated",
405
+ "type": "string"
406
+ },
407
+ "tags": {
408
+ "description": "entity tags",
409
+ "type": "array",
410
+ "items": {
411
+ "type": "string"
412
+ }
413
+ }
414
+ }
415
+ }