@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/materials_category/single_material/two_dimensional/slab/configuration.json CHANGED
@@ -47,8 +47,139 @@
47
47
  ],
48
48
  "properties": {
49
49
  "value": {
50
- "type": "string",
51
- "description": "value of this entry"
50
+ "description": "All elements, including extra elements",
51
+ "anyOf": [
52
+ {
53
+ "enum": [
54
+ "H",
55
+ "He",
56
+ "Li",
57
+ "Be",
58
+ "B",
59
+ "C",
60
+ "N",
61
+ "O",
62
+ "F",
63
+ "Ne",
64
+ "Na",
65
+ "Mg",
66
+ "Al",
67
+ "Si",
68
+ "P",
69
+ "S",
70
+ "Cl",
71
+ "Ar",
72
+ "K",
73
+ "Ca",
74
+ "Sc",
75
+ "Ti",
76
+ "V",
77
+ "Cr",
78
+ "Mn",
79
+ "Fe",
80
+ "Co",
81
+ "Ni",
82
+ "Cu",
83
+ "Zn",
84
+ "Ga",
85
+ "Ge",
86
+ "As",
87
+ "Se",
88
+ "Br",
89
+ "Kr",
90
+ "Rb",
91
+ "Sr",
92
+ "Y",
93
+ "Zr",
94
+ "Nb",
95
+ "Mo",
96
+ "Tc",
97
+ "Ru",
98
+ "Rh",
99
+ "Pd",
100
+ "Ag",
101
+ "Cd",
102
+ "In",
103
+ "Sn",
104
+ "Sb",
105
+ "Te",
106
+ "I",
107
+ "Xe",
108
+ "Cs",
109
+ "Ba",
110
+ "La",
111
+ "Ce",
112
+ "Pr",
113
+ "Nd",
114
+ "Pm",
115
+ "Sm",
116
+ "Eu",
117
+ "Gd",
118
+ "Tb",
119
+ "Dy",
120
+ "Ho",
121
+ "Er",
122
+ "Tm",
123
+ "Yb",
124
+ "Lu",
125
+ "Hf",
126
+ "Ta",
127
+ "W",
128
+ "Re",
129
+ "Os",
130
+ "Ir",
131
+ "Pt",
132
+ "Au",
133
+ "Hg",
134
+ "Tl",
135
+ "Pb",
136
+ "Bi",
137
+ "Po",
138
+ "At",
139
+ "Rn",
140
+ "Fr",
141
+ "Ra",
142
+ "Ac",
143
+ "Th",
144
+ "Pa",
145
+ "U",
146
+ "Np",
147
+ "Pu",
148
+ "Am",
149
+ "Cm",
150
+ "Bk",
151
+ "Cf",
152
+ "Es",
153
+ "Fm",
154
+ "Md",
155
+ "No",
156
+ "Lr",
157
+ "Rf",
158
+ "Db",
159
+ "Sg",
160
+ "Bh",
161
+ "Hs",
162
+ "Mt",
163
+ "Ds",
164
+ "Rg",
165
+ "Cn",
166
+ "Nh",
167
+ "Fl",
168
+ "Mc",
169
+ "Lv",
170
+ "Ts",
171
+ "Og"
172
+ ]
173
+ },
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+ {
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+ "description": "Extra elements, used for convenience purposed",
176
+ "enum": [
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+ "X",
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+ "Vac"
179
+ ]
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+ }
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+ ],
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+ "type": "string"
52
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  },
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  "id": {
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  "description": "integer id of this entry",
@@ -647,7 +778,7 @@
647
778
  },
648
779
  "number_of_layers": {
649
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  "$schema": "http://json-schema.org/draft-07/schema#",
650
- "title": "number_of_layers Schema",
781
+ "title": "Number of Layers Schema",
651
782
  "description": "Number of atomic layers in a structural component",
652
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  "type": "integer",
653
784
  "minimum": 1,
@@ -655,7 +786,7 @@
655
786
  },
656
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  "vacuum": {
657
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  "$schema": "http://json-schema.org/draft-07/schema#",
658
- "title": "Vacuum Schema",
789
+ "title": "Vacuum Thickness Schema",
659
790
  "description": "Vacuum thickness in Angstroms",
660
791
  "type": "number",
661
792
  "minimum": 0,
package/dist/js/schema/properties_directory/structural/basis/atomic_element.json CHANGED
@@ -10,8 +10,139 @@
10
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  ],
11
11
  "properties": {
12
12
  "value": {
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- "type": "string",
14
- "description": "value of this entry"
13
+ "description": "All elements, including extra elements",
14
+ "anyOf": [
15
+ {
16
+ "enum": [
17
+ "H",
18
+ "He",
19
+ "Li",
20
+ "Be",
21
+ "B",
22
+ "C",
23
+ "N",
24
+ "O",
25
+ "F",
26
+ "Ne",
27
+ "Na",
28
+ "Mg",
29
+ "Al",
30
+ "Si",
31
+ "P",
32
+ "S",
33
+ "Cl",
34
+ "Ar",
35
+ "K",
36
+ "Ca",
37
+ "Sc",
38
+ "Ti",
39
+ "V",
40
+ "Cr",
41
+ "Mn",
42
+ "Fe",
43
+ "Co",
44
+ "Ni",
45
+ "Cu",
46
+ "Zn",
47
+ "Ga",
48
+ "Ge",
49
+ "As",
50
+ "Se",
51
+ "Br",
52
+ "Kr",
53
+ "Rb",
54
+ "Sr",
55
+ "Y",
56
+ "Zr",
57
+ "Nb",
58
+ "Mo",
59
+ "Tc",
60
+ "Ru",
61
+ "Rh",
62
+ "Pd",
63
+ "Ag",
64
+ "Cd",
65
+ "In",
66
+ "Sn",
67
+ "Sb",
68
+ "Te",
69
+ "I",
70
+ "Xe",
71
+ "Cs",
72
+ "Ba",
73
+ "La",
74
+ "Ce",
75
+ "Pr",
76
+ "Nd",
77
+ "Pm",
78
+ "Sm",
79
+ "Eu",
80
+ "Gd",
81
+ "Tb",
82
+ "Dy",
83
+ "Ho",
84
+ "Er",
85
+ "Tm",
86
+ "Yb",
87
+ "Lu",
88
+ "Hf",
89
+ "Ta",
90
+ "W",
91
+ "Re",
92
+ "Os",
93
+ "Ir",
94
+ "Pt",
95
+ "Au",
96
+ "Hg",
97
+ "Tl",
98
+ "Pb",
99
+ "Bi",
100
+ "Po",
101
+ "At",
102
+ "Rn",
103
+ "Fr",
104
+ "Ra",
105
+ "Ac",
106
+ "Th",
107
+ "Pa",
108
+ "U",
109
+ "Np",
110
+ "Pu",
111
+ "Am",
112
+ "Cm",
113
+ "Bk",
114
+ "Cf",
115
+ "Es",
116
+ "Fm",
117
+ "Md",
118
+ "No",
119
+ "Lr",
120
+ "Rf",
121
+ "Db",
122
+ "Sg",
123
+ "Bh",
124
+ "Hs",
125
+ "Mt",
126
+ "Ds",
127
+ "Rg",
128
+ "Cn",
129
+ "Nh",
130
+ "Fl",
131
+ "Mc",
132
+ "Lv",
133
+ "Ts",
134
+ "Og"
135
+ ]
136
+ },
137
+ {
138
+ "description": "Extra elements, used for convenience purposed",
139
+ "enum": [
140
+ "X",
141
+ "Vac"
142
+ ]
143
+ }
144
+ ],
145
+ "type": "string"
15
146
  },
16
147
  "id": {
17
148
  "description": "integer id of this entry",
package/dist/js/schema/properties_directory/structural/basis/atomic_elements.json CHANGED
@@ -15,8 +15,139 @@
15
15
  ],
16
16
  "properties": {
17
17
  "value": {
18
- "type": "string",
19
- "description": "value of this entry"
18
+ "description": "All elements, including extra elements",
19
+ "anyOf": [
20
+ {
21
+ "enum": [
22
+ "H",
23
+ "He",
24
+ "Li",
25
+ "Be",
26
+ "B",
27
+ "C",
28
+ "N",
29
+ "O",
30
+ "F",
31
+ "Ne",
32
+ "Na",
33
+ "Mg",
34
+ "Al",
35
+ "Si",
36
+ "P",
37
+ "S",
38
+ "Cl",
39
+ "Ar",
40
+ "K",
41
+ "Ca",
42
+ "Sc",
43
+ "Ti",
44
+ "V",
45
+ "Cr",
46
+ "Mn",
47
+ "Fe",
48
+ "Co",
49
+ "Ni",
50
+ "Cu",
51
+ "Zn",
52
+ "Ga",
53
+ "Ge",
54
+ "As",
55
+ "Se",
56
+ "Br",
57
+ "Kr",
58
+ "Rb",
59
+ "Sr",
60
+ "Y",
61
+ "Zr",
62
+ "Nb",
63
+ "Mo",
64
+ "Tc",
65
+ "Ru",
66
+ "Rh",
67
+ "Pd",
68
+ "Ag",
69
+ "Cd",
70
+ "In",
71
+ "Sn",
72
+ "Sb",
73
+ "Te",
74
+ "I",
75
+ "Xe",
76
+ "Cs",
77
+ "Ba",
78
+ "La",
79
+ "Ce",
80
+ "Pr",
81
+ "Nd",
82
+ "Pm",
83
+ "Sm",
84
+ "Eu",
85
+ "Gd",
86
+ "Tb",
87
+ "Dy",
88
+ "Ho",
89
+ "Er",
90
+ "Tm",
91
+ "Yb",
92
+ "Lu",
93
+ "Hf",
94
+ "Ta",
95
+ "W",
96
+ "Re",
97
+ "Os",
98
+ "Ir",
99
+ "Pt",
100
+ "Au",
101
+ "Hg",
102
+ "Tl",
103
+ "Pb",
104
+ "Bi",
105
+ "Po",
106
+ "At",
107
+ "Rn",
108
+ "Fr",
109
+ "Ra",
110
+ "Ac",
111
+ "Th",
112
+ "Pa",
113
+ "U",
114
+ "Np",
115
+ "Pu",
116
+ "Am",
117
+ "Cm",
118
+ "Bk",
119
+ "Cf",
120
+ "Es",
121
+ "Fm",
122
+ "Md",
123
+ "No",
124
+ "Lr",
125
+ "Rf",
126
+ "Db",
127
+ "Sg",
128
+ "Bh",
129
+ "Hs",
130
+ "Mt",
131
+ "Ds",
132
+ "Rg",
133
+ "Cn",
134
+ "Nh",
135
+ "Fl",
136
+ "Mc",
137
+ "Lv",
138
+ "Ts",
139
+ "Og"
140
+ ]
141
+ },
142
+ {
143
+ "description": "Extra elements, used for convenience purposed",
144
+ "enum": [
145
+ "X",
146
+ "Vac"
147
+ ]
148
+ }
149
+ ],
150
+ "type": "string"
20
151
  },
21
152
  "id": {
22
153
  "description": "integer id of this entry",
package/dist/js/schema/properties_directory/structural/basis.json CHANGED
@@ -24,8 +24,139 @@
24
24
  ],
25
25
  "properties": {
26
26
  "value": {
27
- "type": "string",
28
- "description": "value of this entry"
27
+ "description": "All elements, including extra elements",
28
+ "anyOf": [
29
+ {
30
+ "enum": [
31
+ "H",
32
+ "He",
33
+ "Li",
34
+ "Be",
35
+ "B",
36
+ "C",
37
+ "N",
38
+ "O",
39
+ "F",
40
+ "Ne",
41
+ "Na",
42
+ "Mg",
43
+ "Al",
44
+ "Si",
45
+ "P",
46
+ "S",
47
+ "Cl",
48
+ "Ar",
49
+ "K",
50
+ "Ca",
51
+ "Sc",
52
+ "Ti",
53
+ "V",
54
+ "Cr",
55
+ "Mn",
56
+ "Fe",
57
+ "Co",
58
+ "Ni",
59
+ "Cu",
60
+ "Zn",
61
+ "Ga",
62
+ "Ge",
63
+ "As",
64
+ "Se",
65
+ "Br",
66
+ "Kr",
67
+ "Rb",
68
+ "Sr",
69
+ "Y",
70
+ "Zr",
71
+ "Nb",
72
+ "Mo",
73
+ "Tc",
74
+ "Ru",
75
+ "Rh",
76
+ "Pd",
77
+ "Ag",
78
+ "Cd",
79
+ "In",
80
+ "Sn",
81
+ "Sb",
82
+ "Te",
83
+ "I",
84
+ "Xe",
85
+ "Cs",
86
+ "Ba",
87
+ "La",
88
+ "Ce",
89
+ "Pr",
90
+ "Nd",
91
+ "Pm",
92
+ "Sm",
93
+ "Eu",
94
+ "Gd",
95
+ "Tb",
96
+ "Dy",
97
+ "Ho",
98
+ "Er",
99
+ "Tm",
100
+ "Yb",
101
+ "Lu",
102
+ "Hf",
103
+ "Ta",
104
+ "W",
105
+ "Re",
106
+ "Os",
107
+ "Ir",
108
+ "Pt",
109
+ "Au",
110
+ "Hg",
111
+ "Tl",
112
+ "Pb",
113
+ "Bi",
114
+ "Po",
115
+ "At",
116
+ "Rn",
117
+ "Fr",
118
+ "Ra",
119
+ "Ac",
120
+ "Th",
121
+ "Pa",
122
+ "U",
123
+ "Np",
124
+ "Pu",
125
+ "Am",
126
+ "Cm",
127
+ "Bk",
128
+ "Cf",
129
+ "Es",
130
+ "Fm",
131
+ "Md",
132
+ "No",
133
+ "Lr",
134
+ "Rf",
135
+ "Db",
136
+ "Sg",
137
+ "Bh",
138
+ "Hs",
139
+ "Mt",
140
+ "Ds",
141
+ "Rg",
142
+ "Cn",
143
+ "Nh",
144
+ "Fl",
145
+ "Mc",
146
+ "Lv",
147
+ "Ts",
148
+ "Og"
149
+ ]
150
+ },
151
+ {
152
+ "description": "Extra elements, used for convenience purposed",
153
+ "enum": [
154
+ "X",
155
+ "Vac"
156
+ ]
157
+ }
158
+ ],
159
+ "type": "string"
29
160
  },
30
161
  "id": {
31
162
  "description": "integer id of this entry",