@mat3ra/esse 2025.5.13-0 → 2025.5.16-1

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 (51) hide show
  1. package/dist/js/esse/JSONSchemasGenerator.js +10 -2
  2. package/dist/js/esse/utils.js +6 -0
  3. package/dist/js/example/apse/materials/builders/slab/pymatgen/parameters.json +6 -0
  4. package/dist/js/example/material/builders/base/selector_parameters.json +3 -0
  5. package/dist/js/example/material/builders/single_material/two_dimensional/slab/selector_parameters.json +6 -0
  6. package/dist/js/example/materials_category/defects/configuration.json +130 -0
  7. package/dist/js/example/materials_category/defects/zero_dimensional/point/configuration.json +138 -0
  8. package/dist/js/schema/apse/materials/builders/slab/pymatgen/parameters.json +33 -0
  9. package/dist/js/schema/element.json +120 -2
  10. package/dist/js/schema/enums/chemical_elements.json +267 -0
  11. package/dist/js/schema/material/builders/base/selector_parameters.json +15 -0
  12. package/dist/js/schema/material/builders/single_material/two_dimensional/slab/builder_parameters.json +33 -0
  13. package/dist/js/schema/material/builders/single_material/two_dimensional/slab/selector_parameters.json +159 -0
  14. package/dist/js/schema/material/reusable/slab/enums/exposed_face.json +11 -0
  15. package/dist/js/schema/material/reusable/slab/number_of_layers.json +1 -1
  16. package/dist/js/schema/material/reusable/slab/termination.json +130 -2
  17. package/dist/js/schema/material/reusable/slab/vacuum.json +1 -1
  18. package/dist/js/schema/material.json +133 -2
  19. package/dist/js/schema/materials_category/defects/configuration.json +772 -0
  20. package/dist/js/schema/materials_category/defects/enums/point_defect_type.json +11 -0
  21. package/dist/js/schema/materials_category/defects/zero_dimensional/point/configuration.json +919 -0
  22. package/dist/js/schema/materials_category/single_material/two_dimensional/slab/configuration.json +135 -4
  23. package/dist/js/schema/properties_directory/structural/basis/atomic_element.json +133 -2
  24. package/dist/js/schema/properties_directory/structural/basis/atomic_elements.json +133 -2
  25. package/dist/js/schema/properties_directory/structural/basis.json +133 -2
  26. package/dist/js/schemas.json +1 -1
  27. package/dist/js/types.d.ts +836 -217
  28. package/example/apse/materials/builders/slab/pymatgen/parameters.json +6 -0
  29. package/example/material/builders/base/selector_parameters.json +3 -0
  30. package/example/material/builders/single_material/two_dimensional/slab/selector_parameters.json +6 -0
  31. package/example/materials_category/defects/configuration.json +5 -0
  32. package/example/materials_category/defects/zero_dimensional/point/configuration.json +11 -0
  33. package/package.json +1 -1
  34. package/schema/apse/materials/builders/slab/pymatgen/parameters.json +33 -0
  35. package/schema/definitions/chemical_elements.json +144 -0
  36. package/schema/element.json +1 -2
  37. package/schema/material/builders/base/selector_parameters.json +15 -0
  38. package/schema/material/builders/single_material/two_dimensional/slab/builder_parameters.json +12 -0
  39. package/schema/material/builders/single_material/two_dimensional/slab/selector_parameters.json +12 -0
  40. package/schema/material/reusable/slab/enums/exposed_face.json +11 -0
  41. package/schema/material/reusable/slab/number_of_layers.json +1 -1
  42. package/schema/material/reusable/slab/termination.json +11 -2
  43. package/schema/material/reusable/slab/vacuum.json +1 -1
  44. package/schema/materials_category/defects/configuration.json +21 -0
  45. package/schema/materials_category/defects/zero_dimensional/point/configuration.json +30 -0
  46. package/schema/materials_category/defects/zero_dimensional/point/enums/type.json +11 -0
  47. package/schema/properties_directory/structural/basis/atomic_element.json +6 -1
  48. package/src/js/esse/JSONSchemasGenerator.ts +11 -1
  49. package/src/js/esse/utils.ts +8 -2
  50. package/dist/js/schema/material/reusable/slab/enums.json +0 -11
  51. package/schema/material/reusable/slab/enums.json +0 -11
package/dist/js/schema/enums/chemical_elements.json ADDED
@@ -0,0 +1,267 @@
1
+ {
2
+ "$id": "enums/chemical-elements",
3
+ "title": "Chemical Element Symbols",
4
+ "periodic_table": {
5
+ "enum": [
6
+ "H",
7
+ "He",
8
+ "Li",
9
+ "Be",
10
+ "B",
11
+ "C",
12
+ "N",
13
+ "O",
14
+ "F",
15
+ "Ne",
16
+ "Na",
17
+ "Mg",
18
+ "Al",
19
+ "Si",
20
+ "P",
21
+ "S",
22
+ "Cl",
23
+ "Ar",
24
+ "K",
25
+ "Ca",
26
+ "Sc",
27
+ "Ti",
28
+ "V",
29
+ "Cr",
30
+ "Mn",
31
+ "Fe",
32
+ "Co",
33
+ "Ni",
34
+ "Cu",
35
+ "Zn",
36
+ "Ga",
37
+ "Ge",
38
+ "As",
39
+ "Se",
40
+ "Br",
41
+ "Kr",
42
+ "Rb",
43
+ "Sr",
44
+ "Y",
45
+ "Zr",
46
+ "Nb",
47
+ "Mo",
48
+ "Tc",
49
+ "Ru",
50
+ "Rh",
51
+ "Pd",
52
+ "Ag",
53
+ "Cd",
54
+ "In",
55
+ "Sn",
56
+ "Sb",
57
+ "Te",
58
+ "I",
59
+ "Xe",
60
+ "Cs",
61
+ "Ba",
62
+ "La",
63
+ "Ce",
64
+ "Pr",
65
+ "Nd",
66
+ "Pm",
67
+ "Sm",
68
+ "Eu",
69
+ "Gd",
70
+ "Tb",
71
+ "Dy",
72
+ "Ho",
73
+ "Er",
74
+ "Tm",
75
+ "Yb",
76
+ "Lu",
77
+ "Hf",
78
+ "Ta",
79
+ "W",
80
+ "Re",
81
+ "Os",
82
+ "Ir",
83
+ "Pt",
84
+ "Au",
85
+ "Hg",
86
+ "Tl",
87
+ "Pb",
88
+ "Bi",
89
+ "Po",
90
+ "At",
91
+ "Rn",
92
+ "Fr",
93
+ "Ra",
94
+ "Ac",
95
+ "Th",
96
+ "Pa",
97
+ "U",
98
+ "Np",
99
+ "Pu",
100
+ "Am",
101
+ "Cm",
102
+ "Bk",
103
+ "Cf",
104
+ "Es",
105
+ "Fm",
106
+ "Md",
107
+ "No",
108
+ "Lr",
109
+ "Rf",
110
+ "Db",
111
+ "Sg",
112
+ "Bh",
113
+ "Hs",
114
+ "Mt",
115
+ "Ds",
116
+ "Rg",
117
+ "Cn",
118
+ "Nh",
119
+ "Fl",
120
+ "Mc",
121
+ "Lv",
122
+ "Ts",
123
+ "Og"
124
+ ]
125
+ },
126
+ "extra": {
127
+ "description": "Extra elements, used for convenience purposed",
128
+ "enum": [
129
+ "X",
130
+ "Vac"
131
+ ]
132
+ },
133
+ "all": {
134
+ "description": "All elements, including extra elements",
135
+ "anyOf": [
136
+ {
137
+ "enum": [
138
+ "H",
139
+ "He",
140
+ "Li",
141
+ "Be",
142
+ "B",
143
+ "C",
144
+ "N",
145
+ "O",
146
+ "F",
147
+ "Ne",
148
+ "Na",
149
+ "Mg",
150
+ "Al",
151
+ "Si",
152
+ "P",
153
+ "S",
154
+ "Cl",
155
+ "Ar",
156
+ "K",
157
+ "Ca",
158
+ "Sc",
159
+ "Ti",
160
+ "V",
161
+ "Cr",
162
+ "Mn",
163
+ "Fe",
164
+ "Co",
165
+ "Ni",
166
+ "Cu",
167
+ "Zn",
168
+ "Ga",
169
+ "Ge",
170
+ "As",
171
+ "Se",
172
+ "Br",
173
+ "Kr",
174
+ "Rb",
175
+ "Sr",
176
+ "Y",
177
+ "Zr",
178
+ "Nb",
179
+ "Mo",
180
+ "Tc",
181
+ "Ru",
182
+ "Rh",
183
+ "Pd",
184
+ "Ag",
185
+ "Cd",
186
+ "In",
187
+ "Sn",
188
+ "Sb",
189
+ "Te",
190
+ "I",
191
+ "Xe",
192
+ "Cs",
193
+ "Ba",
194
+ "La",
195
+ "Ce",
196
+ "Pr",
197
+ "Nd",
198
+ "Pm",
199
+ "Sm",
200
+ "Eu",
201
+ "Gd",
202
+ "Tb",
203
+ "Dy",
204
+ "Ho",
205
+ "Er",
206
+ "Tm",
207
+ "Yb",
208
+ "Lu",
209
+ "Hf",
210
+ "Ta",
211
+ "W",
212
+ "Re",
213
+ "Os",
214
+ "Ir",
215
+ "Pt",
216
+ "Au",
217
+ "Hg",
218
+ "Tl",
219
+ "Pb",
220
+ "Bi",
221
+ "Po",
222
+ "At",
223
+ "Rn",
224
+ "Fr",
225
+ "Ra",
226
+ "Ac",
227
+ "Th",
228
+ "Pa",
229
+ "U",
230
+ "Np",
231
+ "Pu",
232
+ "Am",
233
+ "Cm",
234
+ "Bk",
235
+ "Cf",
236
+ "Es",
237
+ "Fm",
238
+ "Md",
239
+ "No",
240
+ "Lr",
241
+ "Rf",
242
+ "Db",
243
+ "Sg",
244
+ "Bh",
245
+ "Hs",
246
+ "Mt",
247
+ "Ds",
248
+ "Rg",
249
+ "Cn",
250
+ "Nh",
251
+ "Fl",
252
+ "Mc",
253
+ "Lv",
254
+ "Ts",
255
+ "Og"
256
+ ]
257
+ },
258
+ {
259
+ "description": "Extra elements, used for convenience purposed",
260
+ "enum": [
261
+ "X",
262
+ "Vac"
263
+ ]
264
+ }
265
+ ]
266
+ }
267
+ }
package/dist/js/schema/material/builders/base/selector_parameters.json ADDED
@@ -0,0 +1,15 @@
1
+ {
2
+ "$id": "material/builders/base/selector-parameters",
3
+ "$schema": "http://json-schema.org/draft-07/schema#",
4
+ "title": "Base Selector Parameters Schema",
5
+ "description": "Base parameters for all builder selectors",
6
+ "type": "object",
7
+ "properties": {
8
+ "default_index": {
9
+ "description": "Default index for the selector",
10
+ "type": "integer",
11
+ "minimum": 0,
12
+ "default": 0
13
+ }
14
+ }
15
+ }
package/dist/js/schema/material/builders/single_material/two_dimensional/slab/builder_parameters.json ADDED
@@ -0,0 +1,33 @@
1
+ {
2
+ "$id": "material/builders/single-material/two-dimensional/slab/builder-parameters",
3
+ "$schema": "http://json-schema.org/draft-07/schema#",
4
+ "title": "Slab Builder Parameters Schema",
5
+ "description": "Parameters for the slab builder",
6
+ "type": "object",
7
+ "properties": {
8
+ "min_vacuum_size": {
9
+ "description": "Minimum size of the vacuum in layers or angstroms",
10
+ "type": [
11
+ "integer",
12
+ "number"
13
+ ],
14
+ "minimum": 0,
15
+ "default": 1
16
+ },
17
+ "in_unit_planes": {
18
+ "description": "Whether to cleave in unit planes",
19
+ "type": "boolean",
20
+ "default": true
21
+ },
22
+ "reorient_lattice": {
23
+ "description": "Whether to reorient the lattice",
24
+ "type": "boolean",
25
+ "default": true
26
+ },
27
+ "symmetrize": {
28
+ "description": "Whether to symmetrize the slab",
29
+ "type": "boolean",
30
+ "default": true
31
+ }
32
+ }
33
+ }
package/dist/js/schema/material/builders/single_material/two_dimensional/slab/selector_parameters.json ADDED
@@ -0,0 +1,159 @@
1
+ {
2
+ "$id": "material/builders/single-material/two-dimensional/slab/selector-parameters",
3
+ "$schema": "http://json-schema.org/draft-07/schema#",
4
+ "title": "Slab Selector Parameters Schema",
5
+ "description": "Parameters for slab selection",
6
+ "type": "object",
7
+ "properties": {
8
+ "termination": {
9
+ "$schema": "http://json-schema.org/draft-07/schema#",
10
+ "title": "Termination Schema",
11
+ "description": "Defines a specific termination of a slab",
12
+ "type": "object",
13
+ "required": [
14
+ "chemical_elements",
15
+ "space_group_symmetry_label"
16
+ ],
17
+ "properties": {
18
+ "chemical_elements": {
19
+ "title": "Chemical Elements",
20
+ "description": "Chemical elements at the termination. Can be a single element (e.g. 'Si') or a compound (e.g. 'SiO')",
21
+ "type": "string",
22
+ "anyOf": [
23
+ {
24
+ "enum": [
25
+ "H",
26
+ "He",
27
+ "Li",
28
+ "Be",
29
+ "B",
30
+ "C",
31
+ "N",
32
+ "O",
33
+ "F",
34
+ "Ne",
35
+ "Na",
36
+ "Mg",
37
+ "Al",
38
+ "Si",
39
+ "P",
40
+ "S",
41
+ "Cl",
42
+ "Ar",
43
+ "K",
44
+ "Ca",
45
+ "Sc",
46
+ "Ti",
47
+ "V",
48
+ "Cr",
49
+ "Mn",
50
+ "Fe",
51
+ "Co",
52
+ "Ni",
53
+ "Cu",
54
+ "Zn",
55
+ "Ga",
56
+ "Ge",
57
+ "As",
58
+ "Se",
59
+ "Br",
60
+ "Kr",
61
+ "Rb",
62
+ "Sr",
63
+ "Y",
64
+ "Zr",
65
+ "Nb",
66
+ "Mo",
67
+ "Tc",
68
+ "Ru",
69
+ "Rh",
70
+ "Pd",
71
+ "Ag",
72
+ "Cd",
73
+ "In",
74
+ "Sn",
75
+ "Sb",
76
+ "Te",
77
+ "I",
78
+ "Xe",
79
+ "Cs",
80
+ "Ba",
81
+ "La",
82
+ "Ce",
83
+ "Pr",
84
+ "Nd",
85
+ "Pm",
86
+ "Sm",
87
+ "Eu",
88
+ "Gd",
89
+ "Tb",
90
+ "Dy",
91
+ "Ho",
92
+ "Er",
93
+ "Tm",
94
+ "Yb",
95
+ "Lu",
96
+ "Hf",
97
+ "Ta",
98
+ "W",
99
+ "Re",
100
+ "Os",
101
+ "Ir",
102
+ "Pt",
103
+ "Au",
104
+ "Hg",
105
+ "Tl",
106
+ "Pb",
107
+ "Bi",
108
+ "Po",
109
+ "At",
110
+ "Rn",
111
+ "Fr",
112
+ "Ra",
113
+ "Ac",
114
+ "Th",
115
+ "Pa",
116
+ "U",
117
+ "Np",
118
+ "Pu",
119
+ "Am",
120
+ "Cm",
121
+ "Bk",
122
+ "Cf",
123
+ "Es",
124
+ "Fm",
125
+ "Md",
126
+ "No",
127
+ "Lr",
128
+ "Rf",
129
+ "Db",
130
+ "Sg",
131
+ "Bh",
132
+ "Hs",
133
+ "Mt",
134
+ "Ds",
135
+ "Rg",
136
+ "Cn",
137
+ "Nh",
138
+ "Fl",
139
+ "Mc",
140
+ "Lv",
141
+ "Ts",
142
+ "Og"
143
+ ]
144
+ },
145
+ {
146
+ "type": "string",
147
+ "pattern": "^[A-Z][a-z]?([A-Z][a-z]?)*$"
148
+ }
149
+ ]
150
+ },
151
+ "space_group_symmetry_label": {
152
+ "title": "Space Group Symmetry Label",
153
+ "description": "Space group symmetry designation for the termination",
154
+ "type": "string"
155
+ }
156
+ }
157
+ }
158
+ }
159
+ }
package/dist/js/schema/material/reusable/slab/enums/exposed_face.json ADDED
@@ -0,0 +1,11 @@
1
+ {
2
+ "$id": "material/reusable/slab/enums/exposed-face",
3
+ "$schema": "http://json-schema.org/draft-07/schema#",
4
+ "title": "Slab Exposed Face Enum",
5
+ "$comment": "The slab exposed face (as used by passivation and analysis)",
6
+ "enum": [
7
+ "top",
8
+ "bottom",
9
+ "both"
10
+ ]
11
+ }
package/dist/js/schema/material/reusable/slab/number_of_layers.json CHANGED
@@ -1,7 +1,7 @@
1
1
  {
2
2
  "$id": "material/reusable/slab/number-of-layers",
3
3
  "$schema": "http://json-schema.org/draft-07/schema#",
4
- "title": "number_of_layers Schema",
4
+ "title": "Number of Layers Schema",
5
5
  "description": "Number of atomic layers in a structural component",
6
6
  "type": "integer",
7
7
  "minimum": 1,
package/dist/js/schema/material/reusable/slab/termination.json CHANGED
@@ -11,8 +11,136 @@
11
11
  "properties": {
12
12
  "chemical_elements": {
13
13
  "title": "Chemical Elements",
14
- "description": "Chemical elements at the termination",
15
- "type": "string"
14
+ "description": "Chemical elements at the termination. Can be a single element (e.g. 'Si') or a compound (e.g. 'SiO')",
15
+ "type": "string",
16
+ "anyOf": [
17
+ {
18
+ "enum": [
19
+ "H",
20
+ "He",
21
+ "Li",
22
+ "Be",
23
+ "B",
24
+ "C",
25
+ "N",
26
+ "O",
27
+ "F",
28
+ "Ne",
29
+ "Na",
30
+ "Mg",
31
+ "Al",
32
+ "Si",
33
+ "P",
34
+ "S",
35
+ "Cl",
36
+ "Ar",
37
+ "K",
38
+ "Ca",
39
+ "Sc",
40
+ "Ti",
41
+ "V",
42
+ "Cr",
43
+ "Mn",
44
+ "Fe",
45
+ "Co",
46
+ "Ni",
47
+ "Cu",
48
+ "Zn",
49
+ "Ga",
50
+ "Ge",
51
+ "As",
52
+ "Se",
53
+ "Br",
54
+ "Kr",
55
+ "Rb",
56
+ "Sr",
57
+ "Y",
58
+ "Zr",
59
+ "Nb",
60
+ "Mo",
61
+ "Tc",
62
+ "Ru",
63
+ "Rh",
64
+ "Pd",
65
+ "Ag",
66
+ "Cd",
67
+ "In",
68
+ "Sn",
69
+ "Sb",
70
+ "Te",
71
+ "I",
72
+ "Xe",
73
+ "Cs",
74
+ "Ba",
75
+ "La",
76
+ "Ce",
77
+ "Pr",
78
+ "Nd",
79
+ "Pm",
80
+ "Sm",
81
+ "Eu",
82
+ "Gd",
83
+ "Tb",
84
+ "Dy",
85
+ "Ho",
86
+ "Er",
87
+ "Tm",
88
+ "Yb",
89
+ "Lu",
90
+ "Hf",
91
+ "Ta",
92
+ "W",
93
+ "Re",
94
+ "Os",
95
+ "Ir",
96
+ "Pt",
97
+ "Au",
98
+ "Hg",
99
+ "Tl",
100
+ "Pb",
101
+ "Bi",
102
+ "Po",
103
+ "At",
104
+ "Rn",
105
+ "Fr",
106
+ "Ra",
107
+ "Ac",
108
+ "Th",
109
+ "Pa",
110
+ "U",
111
+ "Np",
112
+ "Pu",
113
+ "Am",
114
+ "Cm",
115
+ "Bk",
116
+ "Cf",
117
+ "Es",
118
+ "Fm",
119
+ "Md",
120
+ "No",
121
+ "Lr",
122
+ "Rf",
123
+ "Db",
124
+ "Sg",
125
+ "Bh",
126
+ "Hs",
127
+ "Mt",
128
+ "Ds",
129
+ "Rg",
130
+ "Cn",
131
+ "Nh",
132
+ "Fl",
133
+ "Mc",
134
+ "Lv",
135
+ "Ts",
136
+ "Og"
137
+ ]
138
+ },
139
+ {
140
+ "type": "string",
141
+ "pattern": "^[A-Z][a-z]?([A-Z][a-z]?)*$"
142
+ }
143
+ ]
16
144
  },
17
145
  "space_group_symmetry_label": {
18
146
  "title": "Space Group Symmetry Label",
package/dist/js/schema/material/reusable/slab/vacuum.json CHANGED
@@ -1,7 +1,7 @@
1
1
  {
2
2
  "$id": "material/reusable/slab/vacuum",
3
3
  "$schema": "http://json-schema.org/draft-07/schema#",
4
- "title": "Vacuum Schema",
4
+ "title": "Vacuum Thickness Schema",
5
5
  "description": "Vacuum thickness in Angstroms",
6
6
  "type": "number",
7
7
  "minimum": 0,