npm - @mat3ra/made - Versions diffs - 2026.6.11-0 → 2026.6.15-0 - Mend

@mat3ra/made 2026.6.11-0 → 2026.6.15-0

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 (9) hide show

package/dist/js/made.d.ts +1 -0
package/dist/js/parsers/parsers.d.ts +1 -0
package/dist/js/parsers/poscar.d.ts +1 -0
package/dist/js/parsers/poscar.js +1 -0
package/package.json +1 -1
package/pyproject.toml +6 -1
package/src/js/parsers/poscar.ts +1 -0
package/src/py/mat3ra/made/constants.py +1 -1
package/tests/py/unit/fixtures/interface/zsl.py +64 -64

package/dist/js/made.d.ts CHANGED Viewed

@@ -56,6 +56,7 @@ export declare const Made: {
             toPoscar: (materialOrConfig: import("@mat3ra/esse/dist/js/types").MaterialSchema, omitConstraints?: boolean) => string;
             fromPoscar: (fileContent: string) => object;
             atomicConstraintsCharFromBool: (bool: boolean) => string;
+            atomsCount: typeof import("./parsers/poscar").atomsCount;
         };
         cif: {
             parseMeta: (txt: string) => import("./parsers/cif").Meta;

package/dist/js/parsers/parsers.d.ts CHANGED Viewed

@@ -11,6 +11,7 @@ declare const _default: {
         toPoscar: (materialOrConfig: import("@mat3ra/esse/dist/js/types").MaterialSchema, omitConstraints?: boolean) => string;
         fromPoscar: (fileContent: string) => object;
         atomicConstraintsCharFromBool: (bool: boolean) => string;
+        atomsCount: typeof import("./poscar").atomsCount;
     };
     cif: {
         parseMeta: (txt: string) => import("./cif").Meta;

package/dist/js/parsers/poscar.d.ts CHANGED Viewed

@@ -26,5 +26,6 @@ declare const _default: {
     toPoscar: typeof toPoscar;
     fromPoscar: typeof fromPoscar;
     atomicConstraintsCharFromBool: (bool: boolean) => string;
+    atomsCount: typeof atomsCount;
 };
 export default _default;

package/dist/js/parsers/poscar.js CHANGED Viewed

@@ -181,4 +181,5 @@ exports.default = {
     toPoscar,
     fromPoscar,
     atomicConstraintsCharFromBool,
+    atomsCount,
 };

package/package.json CHANGED Viewed

@@ -1,6 +1,6 @@
 {
     "name": "@mat3ra/made",
-    "version": "2026.6.11-0",
+    "version": "2026.6.15-0",
     "description": "MAterials DEsign library",
     "scripts": {
         "lint": "eslint --cache src/js tests/js && prettier --write src/js tests/js",

package/pyproject.toml CHANGED Viewed

@@ -47,8 +47,9 @@ tests = [
     # B/c of https://github.com/binary-husky/gpt_academic/issues/1237
     "gradio",
     "pydantic",
+    "spglib==2.6.0",
     "mat3ra-made[tools]",
-    "mat3ra-standata"
+    "mat3ra-standata",
 ]
 all = [
     "mat3ra-made[tests]",
@@ -74,6 +75,10 @@ git_describe_command = "git describe --tags --long"
 [tool.setuptools.packages.find]
 where = ["src/py"]
+[tool.setuptools.package-data]
+"mat3ra.made" = ["constants.json"]
 [tool.black]
 line-length = 120
 target-version = ['py38']

package/src/js/parsers/poscar.ts CHANGED Viewed

@@ -208,4 +208,5 @@ export default {
     toPoscar,
     fromPoscar,
     atomicConstraintsCharFromBool,
+    atomsCount,
 };

package/src/py/mat3ra/made/constants.py CHANGED Viewed

@@ -1,7 +1,7 @@
 import json
 import os
-_CONSTANTS_FILE = os.path.join(os.path.dirname(__file__), "../../../../constants.json")
+_CONSTANTS_FILE = os.path.join(os.path.dirname(__file__), "constants.json")
 with open(_CONSTANTS_FILE) as f:
     _CONSTANTS = json.load(f)

package/tests/py/unit/fixtures/interface/zsl.py CHANGED Viewed

@@ -573,34 +573,34 @@ DIAMOND_GaAs_INTERFACE = {
             {"id": 27, "value": "C"},
         ],
         "coordinates": [
-            {"id": 0, "value": [0, 0, 0.208703663]},
-            {"id": 1, "value": [0.5, 0, 0.352579044]},
-            {"id": 2, "value": [0, 0.5, 0.352579044]},
-            {"id": 3, "value": [0.5, 0.5, 0.208703663]},
-            {"id": 4, "value": [0.75, 0.75, 0.280641354]},
-            {"id": 5, "value": [0.25, 0.75, 0.424516735]},
-            {"id": 6, "value": [0.75, 0.25, 0.424516735]},
-            {"id": 7, "value": [0.25, 0.25, 0.280641354]},
-            {"id": 8, "value": [0.1, 0.7, 0.133640341]},
-            {"id": 9, "value": [0.2, 0.9, 0.08909362]},
-            {"id": 10, "value": [0, 0, 0.044546899]},
-            {"id": 11, "value": [0.1, 0.2, 1.78e-7]},
-            {"id": 12, "value": [0.4, 0.8, 0.044546899]},
-            {"id": 13, "value": [0.9, 0.8, 1.78e-7]},
-            {"id": 14, "value": [0.3, 0.1, 0.133640341]},
-            {"id": 15, "value": [0.8, 0.1, 0.08909362]},
-            {"id": 16, "value": [0.9, 0.3, 0.133640341]},
-            {"id": 17, "value": [0, 0.5, 0.08909362]},
-            {"id": 18, "value": [0.8, 0.6, 0.044546899]},
-            {"id": 19, "value": [0.2, 0.4, 0.044546899]},
-            {"id": 20, "value": [0.7, 0.4, 1.78e-7]},
-            {"id": 21, "value": [0.6, 0.7, 0.08909362]},
-            {"id": 22, "value": [0.7, 0.9, 0.133640341]},
-            {"id": 23, "value": [0.6, 0.2, 0.044546899]},
-            {"id": 24, "value": [0.5, 0, 1.78e-7]},
-            {"id": 25, "value": [0.4, 0.3, 0.08909362]},
-            {"id": 26, "value": [0.5, 0.5, 0.133640341]},
-            {"id": 27, "value": [0.3, 0.6, 1.78e-7]},
+            {"id": 0, "value": [0.0, 0.0, 0.208703666]},
+            {"id": 1, "value": [0.5, 0.0, 0.352579046]},
+            {"id": 2, "value": [0.0, 0.5, 0.352579046]},
+            {"id": 3, "value": [0.5, 0.5, 0.208703666]},
+            {"id": 4, "value": [0.75, 0.75, 0.280641356]},
+            {"id": 5, "value": [0.25, 0.75, 0.424516737]},
+            {"id": 6, "value": [0.75, 0.25, 0.424516737]},
+            {"id": 7, "value": [0.25, 0.25, 0.280641356]},
+            {"id": 8, "value": [0.1, 0.2, 1.78e-07]},
+            {"id": 9, "value": [0.3, 0.1, 0.133640343]},
+            {"id": 10, "value": [0.2, 0.9, 0.089093622]},
+            {"id": 11, "value": [0.4, 0.8, 0.0445469]},
+            {"id": 12, "value": [0.8, 0.1, 0.089093622]},
+            {"id": 13, "value": [0.0, 0.0, 0.0445469]},
+            {"id": 14, "value": [0.9, 0.8, 1.78e-07]},
+            {"id": 15, "value": [0.1, 0.7, 0.133640343]},
+            {"id": 16, "value": [0.0, 0.5, 0.089093622]},
+            {"id": 17, "value": [0.2, 0.4, 0.0445469]},
+            {"id": 18, "value": [0.6, 0.7, 0.089093622]},
+            {"id": 19, "value": [0.8, 0.6, 0.0445469]},
+            {"id": 20, "value": [0.7, 0.4, 1.78e-07]},
+            {"id": 21, "value": [0.9, 0.3, 0.133640343]},
+            {"id": 22, "value": [0.4, 0.3, 0.089093622]},
+            {"id": 23, "value": [0.6, 0.2, 0.0445469]},
+            {"id": 24, "value": [0.5, 0.0, 1.78e-07]},
+            {"id": 25, "value": [0.7, 0.9, 0.133640343]},
+            {"id": 26, "value": [0.3, 0.6, 1.78e-07]},
+            {"id": 27, "value": [0.5, 0.5, 0.133640343]},
         ],
         "units": "crystal",
         "labels": [
@@ -636,12 +636,12 @@ DIAMOND_GaAs_INTERFACE = {
         "constraints": [],
     },
     "lattice": {
-        "a": 5.630032184,
-        "b": 5.630032184,
-        "c": 19.983204895,
-        "alpha": 90,
-        "beta": 90,
-        "gamma": 90,
+        "a": 5.630032327,
+        "b": 5.630032327,
+        "c": 19.983204963,
+        "alpha": 90.0,
+        "beta": 90.0,
+        "gamma": 90.0,
         "units": {"length": "angstrom", "angle": "degree"},
         "type": "TRI",
     },
@@ -681,34 +681,34 @@ DIAMOND_GaAs_INTERFACE_GH = {
             {"id": 27, "value": "C"},
         ],
         "coordinates": [
-            {"id": 0, "value": [0.0, 0.0, 0.208703663]},
-            {"id": 1, "value": [0.5, 0.0, 0.352579044]},
-            {"id": 2, "value": [0.0, 0.5, 0.352579044]},
-            {"id": 3, "value": [0.5, 0.5, 0.208703663]},
-            {"id": 4, "value": [0.75, 0.25, 0.280641354]},
-            {"id": 5, "value": [0.25, 0.25, 0.424516735]},
-            {"id": 6, "value": [0.75, 0.75, 0.424516735]},
-            {"id": 7, "value": [0.25, 0.75, 0.280641354]},
-            {"id": 8, "value": [0.7, 0.9, 0.133640341]},
-            {"id": 9, "value": [0.8, 0.1, 0.08909362]},
-            {"id": 10, "value": [0.6, 0.2, 0.044546899]},
-            {"id": 11, "value": [0.7, 0.4, 1.78e-07]},
-            {"id": 12, "value": [0.0, 0.0, 0.044546899]},
-            {"id": 13, "value": [0.5, 0.0, 1.78e-07]},
-            {"id": 14, "value": [0.9, 0.3, 0.133640341]},
-            {"id": 15, "value": [0.4, 0.3, 0.08909362]},
-            {"id": 16, "value": [0.1, 0.7, 0.133640341]},
-            {"id": 17, "value": [0.2, 0.9, 0.08909362]},
-            {"id": 18, "value": [0.1, 0.2, 1.78e-07]},
-            {"id": 19, "value": [0.4, 0.8, 0.044546899]},
+            {"id": 0, "value": [0.0, 0.0, 0.208703666]},
+            {"id": 1, "value": [0.5, 0.0, 0.352579046]},
+            {"id": 2, "value": [0.0, 0.5, 0.352579046]},
+            {"id": 3, "value": [0.5, 0.5, 0.208703666]},
+            {"id": 4, "value": [0.75, 0.25, 0.280641356]},
+            {"id": 5, "value": [0.25, 0.25, 0.424516737]},
+            {"id": 6, "value": [0.75, 0.75, 0.424516737]},
+            {"id": 7, "value": [0.25, 0.75, 0.280641356]},
+            {"id": 8, "value": [0.7, 0.4, 1.78e-07]},
+            {"id": 9, "value": [0.9, 0.3, 0.133640343]},
+            {"id": 10, "value": [0.8, 0.1, 0.089093622]},
+            {"id": 11, "value": [0.0, 0.0, 0.0445469]},
+            {"id": 12, "value": [0.4, 0.3, 0.089093622]},
+            {"id": 13, "value": [0.6, 0.2, 0.0445469]},
+            {"id": 14, "value": [0.5, 0.0, 1.78e-07]},
+            {"id": 15, "value": [0.7, 0.9, 0.133640343]},
+            {"id": 16, "value": [0.1, 0.2, 1.78e-07]},
+            {"id": 17, "value": [0.3, 0.1, 0.133640343]},
+            {"id": 18, "value": [0.2, 0.9, 0.089093622]},
+            {"id": 19, "value": [0.4, 0.8, 0.0445469]},
             {"id": 20, "value": [0.9, 0.8, 1.78e-07]},
-            {"id": 21, "value": [0.3, 0.1, 0.133640341]},
-            {"id": 22, "value": [0.0, 0.5, 0.08909362]},
-            {"id": 23, "value": [0.8, 0.6, 0.044546899]},
-            {"id": 24, "value": [0.2, 0.4, 0.044546899]},
-            {"id": 25, "value": [0.6, 0.7, 0.08909362]},
-            {"id": 26, "value": [0.5, 0.5, 0.133640341]},
-            {"id": 27, "value": [0.3, 0.6, 1.78e-07]},
+            {"id": 21, "value": [0.1, 0.7, 0.133640343]},
+            {"id": 22, "value": [0.0, 0.5, 0.089093622]},
+            {"id": 23, "value": [0.2, 0.4, 0.0445469]},
+            {"id": 24, "value": [0.6, 0.7, 0.089093622]},
+            {"id": 25, "value": [0.8, 0.6, 0.0445469]},
+            {"id": 26, "value": [0.3, 0.6, 1.78e-07]},
+            {"id": 27, "value": [0.5, 0.5, 0.133640343]},
         ],
         "units": "crystal",
         "labels": [
@@ -744,9 +744,9 @@ DIAMOND_GaAs_INTERFACE_GH = {
         "constraints": [],
     },
     "lattice": {
-        "a": 5.630032184,
-        "b": 5.630032184,
-        "c": 19.983204895,
+        "a": 5.630032327,
+        "b": 5.630032327,
+        "c": 19.983204963,
         "alpha": 90.0,
         "beta": 90.0,
         "gamma": 90.0,