@mat3ra/esse 2025.1.27-0 → 2025.4.3-0

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 (32) hide show
  1. package/.pre-commit-config.yaml +3 -2
  2. package/dist/js/schema/core/primitive/integer_positive_single_digit.json +8 -0
  3. package/dist/js/schema/definitions/constants.json +52 -0
  4. package/dist/js/schema/definitions/units.json +41 -5
  5. package/dist/js/schema/element.json +4 -5
  6. package/dist/js/schema/material.json +35 -66
  7. package/dist/js/schema/properties_directory/elemental/atomic_radius.json +4 -5
  8. package/dist/js/schema/properties_directory/non_scalar/average_potential_profile.json +4 -5
  9. package/dist/js/schema/properties_directory/non_scalar/band_structure.json +2 -10
  10. package/dist/js/schema/properties_directory/non_scalar/phonon_dispersions.json +2 -10
  11. package/dist/js/schema/properties_directory/structural/basis/atomic_coordinates.json +4 -5
  12. package/dist/js/schema/properties_directory/structural/basis/atomic_label.json +19 -0
  13. package/dist/js/schema/properties_directory/structural/basis.json +19 -50
  14. package/dist/js/schema/properties_directory/structural/lattice/lattice_bravais.json +12 -6
  15. package/dist/js/schema/properties_directory/structural/lattice/lattice_vectors.json +4 -5
  16. package/dist/js/schema/properties_directory/structural/lattice/type_enum.json +3 -2
  17. package/dist/js/schema/properties_directory/structural/lattice/type_extended_enum.json +3 -2
  18. package/dist/js/schema/properties_directory/structural/lattice.json +16 -16
  19. package/dist/js/schemas.json +1 -1
  20. package/dist/js/types.d.ts +66 -110
  21. package/package.json +1 -1
  22. package/schema/core/primitive/integer_positive_single_digit.json +8 -0
  23. package/schema/definitions/constants.json +52 -0
  24. package/schema/definitions/units.json +41 -5
  25. package/schema/properties_directory/non-scalar/band_structure.json +1 -1
  26. package/schema/properties_directory/non-scalar/phonon_dispersions.json +1 -1
  27. package/schema/properties_directory/structural/basis/atomic_label.json +15 -0
  28. package/schema/properties_directory/structural/basis.json +12 -20
  29. package/schema/properties_directory/structural/lattice/lattice_bravais.json +7 -10
  30. package/schema/properties_directory/structural/lattice/type_enum.json +3 -2
  31. package/schema/properties_directory/structural/lattice/type_extended_enum.json +3 -2
  32. package/schema/properties_directory/structural/lattice.json +1 -8
package/.pre-commit-config.yaml CHANGED
@@ -13,7 +13,7 @@ repos:
13
13
  name: Regenerate data modules classes from static assets
14
14
  # yamllint disable rule:line-length
15
15
  entry: |
16
- bash -c 'if [ "$(git diff --cached --name-only | grep "schema/")" ]; then echo "Skipping model generation because schemas were not changed."; exit 0; fi && \
16
+ bash -c 'if [ ! "$(git diff --cached --name-only | grep schema)" ]; then echo "Skipping model generation because schemas were not changed."; exit 0; fi && \
17
17
  datamodel-codegen \
18
18
  --input ./dist/js/schema/ \
19
19
  --input-file-type jsonschema \
@@ -24,7 +24,8 @@ repos:
24
24
  --enable-version-header \
25
25
  --use-title-as-name \
26
26
  --class-name ESSE \
27
- --disable-timestamp && \
27
+ --disable-timestamp \
28
+ --use-default && \
28
29
  # Move 3rd party modules to a separate directory with a PEP8 compliant name
29
30
  rm -rf ./dist/py/third_party && \
30
31
  mv ./dist/py/3pse ./dist/py/third_party'
package/dist/js/schema/core/primitive/integer_positive_single_digit.json ADDED
@@ -0,0 +1,8 @@
1
+ {
2
+ "$id": "core/primitive/integer-positive-single-digit",
3
+ "$schema": "http://json-schema.org/draft-07/schema#",
4
+ "title": "integer positive single digit",
5
+ "type": "integer",
6
+ "minimum": 1,
7
+ "maximum": 9
8
+ }
package/dist/js/schema/definitions/constants.json ADDED
@@ -0,0 +1,52 @@
1
+ {
2
+ "$id": "definitions/constants",
3
+ "title": "fundamental constants",
4
+ "description": "Fundamental physical constants, 2022 NIST CODATA (https://doi.org/10.48550/arXiv.2409.03787)",
5
+ "type": "object",
6
+ "required": [
7
+ "c",
8
+ "h",
9
+ "e",
10
+ "G",
11
+ "me",
12
+ "eps0",
13
+ "mu0"
14
+ ],
15
+ "properties": {
16
+ "c": {
17
+ "description": "speed of light in vacuum, \"units\": \"m/s\"",
18
+ "type": "number",
19
+ "default": 299792458
20
+ },
21
+ "h": {
22
+ "description": "Planck constant, \"units\": \"J s\"",
23
+ "type": "number",
24
+ "default": 6.62607015e-34
25
+ },
26
+ "e": {
27
+ "description": "elementary charge, \"units\": \"C\"",
28
+ "type": "number",
29
+ "default": 1.602176634e-19
30
+ },
31
+ "G": {
32
+ "description": "Newtonian constant of gravitation, \"units\": \"m^3/kg/s^2\"",
33
+ "type": "number",
34
+ "default": 6.6743015e-11
35
+ },
36
+ "me": {
37
+ "description": "electron mass \"units\": \"kg\"",
38
+ "type": "number",
39
+ "default": 9.109383713928e-31
40
+ },
41
+ "eps0": {
42
+ "description": "vacuum permittivity, \"units\": \"F/m\"",
43
+ "type": "number",
44
+ "default": 8.854187818814e-12
45
+ },
46
+ "mu0": {
47
+ "description": "vacuum permeability, \"units\": \"N/A^2\"",
48
+ "type": "number",
49
+ "default": 0.000001256637061272
50
+ }
51
+ }
52
+ }
package/dist/js/schema/definitions/units.json CHANGED
@@ -1,20 +1,48 @@
1
1
  {
2
2
  "$id": "definitions/units",
3
+ "title": "all units definitions",
4
+ "angle": {
5
+ "enum": [
6
+ "degree",
7
+ "radian"
8
+ ],
9
+ "default": "degree"
10
+ },
11
+ "coordinates_basis": {
12
+ "enum": [
13
+ "crystal",
14
+ "cartesian"
15
+ ],
16
+ "default": "crystal"
17
+ },
18
+ "coordinates_lattice_reciprocal": {
19
+ "enum": [
20
+ "crystal",
21
+ "cartesian"
22
+ ],
23
+ "default": "crystal"
24
+ },
3
25
  "length": {
4
26
  "enum": [
5
27
  "km",
6
28
  "m",
7
- "pm",
29
+ "cm",
30
+ "mm",
31
+ "um",
8
32
  "nm",
9
33
  "angstrom",
10
34
  "a.u.",
11
35
  "bohr",
12
- "fractional",
13
- "crystal",
14
- "cartesian",
15
- "alat"
36
+ "pm"
16
37
  ]
17
38
  },
39
+ "length_atomic": {
40
+ "enum": [
41
+ "angstrom",
42
+ "bohr"
43
+ ],
44
+ "default": "angstrom"
45
+ },
18
46
  "energy": {
19
47
  "enum": [
20
48
  "kJ/mol",
@@ -26,6 +54,14 @@
26
54
  "eV/atom"
27
55
  ]
28
56
  },
57
+ "energy_atomic": {
58
+ "enum": [
59
+ "eV",
60
+ "hartree",
61
+ "rydberg"
62
+ ],
63
+ "default": "eV"
64
+ },
29
65
  "surface_energy": {
30
66
  "enum": [
31
67
  "eV/A^2"
package/dist/js/schema/element.json CHANGED
@@ -31,15 +31,14 @@
31
31
  "enum": [
32
32
  "km",
33
33
  "m",
34
- "pm",
34
+ "cm",
35
+ "mm",
36
+ "um",
35
37
  "nm",
36
38
  "angstrom",
37
39
  "a.u.",
38
40
  "bohr",
39
- "fractional",
40
- "crystal",
41
- "cartesian",
42
- "alat"
41
+ "pm"
43
42
  ]
44
43
  },
45
44
  "value": {
package/dist/js/schema/material.json CHANGED
@@ -53,20 +53,6 @@
53
53
  }
54
54
  }
55
55
  },
56
- "labels": {
57
- "description": "Optional numeric label (e.g., 1, 2, as in Fe1, Fe2) to distinguish same atomic species to attach different spin magnetic moment.",
58
- "type": "array",
59
- "items": {
60
- "properties": {
61
- "id": {
62
- "type": "number"
63
- },
64
- "value": {
65
- "type": "number"
66
- }
67
- }
68
- }
69
- },
70
56
  "coordinates": {
71
57
  "type": "array",
72
58
  "items": {
@@ -107,49 +93,32 @@
107
93
  }
108
94
  }
109
95
  },
110
- "name": {
111
- "type": "string"
112
- },
113
96
  "units": {
114
- "type": "string"
97
+ "type": "string",
98
+ "enum": [
99
+ "crystal",
100
+ "cartesian"
101
+ ],
102
+ "default": "crystal"
115
103
  },
116
- "bonds": {
117
- "$schema": "http://json-schema.org/draft-07/schema#",
118
- "title": "bonds schema",
104
+ "labels": {
119
105
  "type": "array",
120
- "uniqueItems": true,
106
+ "default": [],
121
107
  "items": {
108
+ "$schema": "http://json-schema.org/draft-07/schema#",
109
+ "title": "atomic label",
110
+ "description": "Optional numeric label (e.g., 1, 2, as in Fe1, Fe2) to distinguish same atomic species to attach different spin magnetic moment.",
122
111
  "type": "object",
123
112
  "properties": {
124
- "atomPair": {
125
- "description": "indices of the two connected atoms",
126
- "type": "array",
127
- "minItems": 2,
128
- "maxItems": 2,
129
- "$schema": "http://json-schema.org/draft-07/schema#",
130
- "title": "atomic ids",
131
- "items": {
132
- "type": "object",
133
- "properties": {
134
- "id": {
135
- "description": "integer id of this entry",
136
- "type": "integer"
137
- }
138
- }
139
- }
113
+ "id": {
114
+ "type": "number"
140
115
  },
141
- "bondType": {
142
- "type": "string",
143
- "enum": [
144
- "single",
145
- "double",
146
- "triple",
147
- "quadruple",
148
- "aromatic",
149
- "tautomeric",
150
- "dative",
151
- "other"
152
- ]
116
+ "value": {
117
+ "$schema": "http://json-schema.org/draft-07/schema#",
118
+ "title": "integer positive single digit",
119
+ "type": "integer",
120
+ "minimum": 1,
121
+ "maximum": 9
153
122
  }
154
123
  }
155
124
  }
@@ -170,11 +139,6 @@
170
139
  "type"
171
140
  ],
172
141
  "properties": {
173
- "name": {
174
- "enum": [
175
- "lattice"
176
- ]
177
- },
178
142
  "vectors": {
179
143
  "$schema": "http://json-schema.org/draft-07/schema#",
180
144
  "title": "lattice explicit unit",
@@ -194,15 +158,14 @@
194
158
  "enum": [
195
159
  "km",
196
160
  "m",
197
- "pm",
161
+ "cm",
162
+ "mm",
163
+ "um",
198
164
  "nm",
199
165
  "angstrom",
200
166
  "a.u.",
201
167
  "bohr",
202
- "fractional",
203
- "crystal",
204
- "cartesian",
205
- "alat"
168
+ "pm"
206
169
  ]
207
170
  },
208
171
  "a": {
@@ -239,7 +202,7 @@
239
202
  },
240
203
  "type": {
241
204
  "$schema": "http://json-schema.org/draft-07/schema#",
242
- "title": "lattice type schema",
205
+ "title": "lattice type enum",
243
206
  "type": "string",
244
207
  "enum": [
245
208
  "CUB",
@@ -256,24 +219,30 @@
256
219
  "TRI",
257
220
  "MCLC",
258
221
  "RHL"
259
- ]
222
+ ],
223
+ "default": "TRI"
260
224
  },
261
225
  "units": {
226
+ "title": "Lattice units schema",
262
227
  "type": "object",
228
+ "default": {
229
+ "length": "angstrom",
230
+ "angle": "degree"
231
+ },
263
232
  "properties": {
264
233
  "length": {
265
- "type": "string",
266
234
  "enum": [
267
235
  "angstrom",
268
236
  "bohr"
269
- ]
237
+ ],
238
+ "default": "angstrom"
270
239
  },
271
240
  "angle": {
272
- "type": "string",
273
241
  "enum": [
274
242
  "degree",
275
243
  "radian"
276
- ]
244
+ ],
245
+ "default": "degree"
277
246
  }
278
247
  }
279
248
  },
package/dist/js/schema/properties_directory/elemental/atomic_radius.json CHANGED
@@ -17,15 +17,14 @@
17
17
  "enum": [
18
18
  "km",
19
19
  "m",
20
- "pm",
20
+ "cm",
21
+ "mm",
22
+ "um",
21
23
  "nm",
22
24
  "angstrom",
23
25
  "a.u.",
24
26
  "bohr",
25
- "fractional",
26
- "crystal",
27
- "cartesian",
28
- "alat"
27
+ "pm"
29
28
  ]
30
29
  },
31
30
  "value": {
package/dist/js/schema/properties_directory/non_scalar/average_potential_profile.json CHANGED
@@ -29,15 +29,14 @@
29
29
  "enum": [
30
30
  "km",
31
31
  "m",
32
- "pm",
32
+ "cm",
33
+ "mm",
34
+ "um",
33
35
  "nm",
34
36
  "angstrom",
35
37
  "a.u.",
36
38
  "bohr",
37
- "fractional",
38
- "crystal",
39
- "cartesian",
40
- "alat"
39
+ "pm"
41
40
  ],
42
41
  "description": "units for an axis",
43
42
  "type": "string"
package/dist/js/schema/properties_directory/non_scalar/band_structure.json CHANGED
@@ -27,18 +27,10 @@
27
27
  },
28
28
  "units": {
29
29
  "enum": [
30
- "km",
31
- "m",
32
- "pm",
33
- "nm",
34
- "angstrom",
35
- "a.u.",
36
- "bohr",
37
- "fractional",
38
30
  "crystal",
39
- "cartesian",
40
- "alat"
31
+ "cartesian"
41
32
  ],
33
+ "default": "crystal",
42
34
  "description": "units for an axis",
43
35
  "type": "string"
44
36
  }
package/dist/js/schema/properties_directory/non_scalar/phonon_dispersions.json CHANGED
@@ -27,18 +27,10 @@
27
27
  },
28
28
  "units": {
29
29
  "enum": [
30
- "km",
31
- "m",
32
- "pm",
33
- "nm",
34
- "angstrom",
35
- "a.u.",
36
- "bohr",
37
- "fractional",
38
30
  "crystal",
39
- "cartesian",
40
- "alat"
31
+ "cartesian"
41
32
  ],
33
+ "default": "crystal",
42
34
  "description": "units for an axis",
43
35
  "type": "string"
44
36
  }
package/dist/js/schema/properties_directory/structural/basis/atomic_coordinates.json CHANGED
@@ -53,15 +53,14 @@
53
53
  "enum": [
54
54
  "km",
55
55
  "m",
56
- "pm",
56
+ "cm",
57
+ "mm",
58
+ "um",
57
59
  "nm",
58
60
  "angstrom",
59
61
  "a.u.",
60
62
  "bohr",
61
- "fractional",
62
- "crystal",
63
- "cartesian",
64
- "alat"
63
+ "pm"
65
64
  ]
66
65
  }
67
66
  }
package/dist/js/schema/properties_directory/structural/basis/atomic_label.json ADDED
@@ -0,0 +1,19 @@
1
+ {
2
+ "$id": "properties-directory/structural/basis/atomic-label",
3
+ "$schema": "http://json-schema.org/draft-07/schema#",
4
+ "title": "atomic label",
5
+ "description": "Optional numeric label (e.g., 1, 2, as in Fe1, Fe2) to distinguish same atomic species to attach different spin magnetic moment.",
6
+ "type": "object",
7
+ "properties": {
8
+ "id": {
9
+ "type": "number"
10
+ },
11
+ "value": {
12
+ "$schema": "http://json-schema.org/draft-07/schema#",
13
+ "title": "integer positive single digit",
14
+ "type": "integer",
15
+ "minimum": 1,
16
+ "maximum": 9
17
+ }
18
+ }
19
+ }
package/dist/js/schema/properties_directory/structural/basis.json CHANGED
@@ -36,20 +36,6 @@
36
36
  }
37
37
  }
38
38
  },
39
- "labels": {
40
- "description": "Optional numeric label (e.g., 1, 2, as in Fe1, Fe2) to distinguish same atomic species to attach different spin magnetic moment.",
41
- "type": "array",
42
- "items": {
43
- "properties": {
44
- "id": {
45
- "type": "number"
46
- },
47
- "value": {
48
- "type": "number"
49
- }
50
- }
51
- }
52
- },
53
39
  "coordinates": {
54
40
  "type": "array",
55
41
  "items": {
@@ -90,49 +76,32 @@
90
76
  }
91
77
  }
92
78
  },
93
- "name": {
94
- "type": "string"
95
- },
96
79
  "units": {
97
- "type": "string"
80
+ "type": "string",
81
+ "enum": [
82
+ "crystal",
83
+ "cartesian"
84
+ ],
85
+ "default": "crystal"
98
86
  },
99
- "bonds": {
100
- "$schema": "http://json-schema.org/draft-07/schema#",
101
- "title": "bonds schema",
87
+ "labels": {
102
88
  "type": "array",
103
- "uniqueItems": true,
89
+ "default": [],
104
90
  "items": {
91
+ "$schema": "http://json-schema.org/draft-07/schema#",
92
+ "title": "atomic label",
93
+ "description": "Optional numeric label (e.g., 1, 2, as in Fe1, Fe2) to distinguish same atomic species to attach different spin magnetic moment.",
105
94
  "type": "object",
106
95
  "properties": {
107
- "atomPair": {
108
- "description": "indices of the two connected atoms",
109
- "type": "array",
110
- "minItems": 2,
111
- "maxItems": 2,
112
- "$schema": "http://json-schema.org/draft-07/schema#",
113
- "title": "atomic ids",
114
- "items": {
115
- "type": "object",
116
- "properties": {
117
- "id": {
118
- "description": "integer id of this entry",
119
- "type": "integer"
120
- }
121
- }
122
- }
96
+ "id": {
97
+ "type": "number"
123
98
  },
124
- "bondType": {
125
- "type": "string",
126
- "enum": [
127
- "single",
128
- "double",
129
- "triple",
130
- "quadruple",
131
- "aromatic",
132
- "tautomeric",
133
- "dative",
134
- "other"
135
- ]
99
+ "value": {
100
+ "$schema": "http://json-schema.org/draft-07/schema#",
101
+ "title": "integer positive single digit",
102
+ "type": "integer",
103
+ "minimum": 1,
104
+ "maximum": 9
136
105
  }
137
106
  }
138
107
  }
package/dist/js/schema/properties_directory/structural/lattice/lattice_bravais.json CHANGED
@@ -15,7 +15,7 @@
15
15
  "properties": {
16
16
  "type": {
17
17
  "$schema": "http://json-schema.org/draft-07/schema#",
18
- "title": "lattice type schema",
18
+ "title": "lattice type enum",
19
19
  "type": "string",
20
20
  "enum": [
21
21
  "CUB",
@@ -32,24 +32,30 @@
32
32
  "TRI",
33
33
  "MCLC",
34
34
  "RHL"
35
- ]
35
+ ],
36
+ "default": "TRI"
36
37
  },
37
38
  "units": {
39
+ "title": "Lattice units schema",
38
40
  "type": "object",
41
+ "default": {
42
+ "length": "angstrom",
43
+ "angle": "degree"
44
+ },
39
45
  "properties": {
40
46
  "length": {
41
- "type": "string",
42
47
  "enum": [
43
48
  "angstrom",
44
49
  "bohr"
45
- ]
50
+ ],
51
+ "default": "angstrom"
46
52
  },
47
53
  "angle": {
48
- "type": "string",
49
54
  "enum": [
50
55
  "degree",
51
56
  "radian"
52
- ]
57
+ ],
58
+ "default": "degree"
53
59
  }
54
60
  }
55
61
  },
package/dist/js/schema/properties_directory/structural/lattice/lattice_vectors.json CHANGED
@@ -18,15 +18,14 @@
18
18
  "enum": [
19
19
  "km",
20
20
  "m",
21
- "pm",
21
+ "cm",
22
+ "mm",
23
+ "um",
22
24
  "nm",
23
25
  "angstrom",
24
26
  "a.u.",
25
27
  "bohr",
26
- "fractional",
27
- "crystal",
28
- "cartesian",
29
- "alat"
28
+ "pm"
30
29
  ]
31
30
  },
32
31
  "a": {
package/dist/js/schema/properties_directory/structural/lattice/type_enum.json CHANGED
@@ -1,7 +1,7 @@
1
1
  {
2
2
  "$id": "properties-directory/structural/lattice/type-enum",
3
3
  "$schema": "http://json-schema.org/draft-07/schema#",
4
- "title": "lattice type schema",
4
+ "title": "lattice type enum",
5
5
  "type": "string",
6
6
  "enum": [
7
7
  "CUB",
@@ -18,5 +18,6 @@
18
18
  "TRI",
19
19
  "MCLC",
20
20
  "RHL"
21
- ]
21
+ ],
22
+ "default": "TRI"
22
23
  }
package/dist/js/schema/properties_directory/structural/lattice/type_extended_enum.json CHANGED
@@ -1,7 +1,7 @@
1
1
  {
2
2
  "$id": "properties-directory/structural/lattice/type-extended-enum",
3
3
  "$schema": "http://json-schema.org/draft-07/schema#",
4
- "title": "lattice type extended schema",
4
+ "title": "lattice type extended enum",
5
5
  "type": "string",
6
6
  "enum": [
7
7
  "BCC",
@@ -26,7 +26,8 @@
26
26
  "RHL-2",
27
27
  "TET",
28
28
  "TRI_1a",
29
+ "TRI_1b",
29
30
  "TRI_2a",
30
- "TRI_1b"
31
+ "TRI_2b"
31
32
  ]
32
33
  }