chore: fix test cases

josoriom · Apr 18, 2024 · d39054d · d39054d
1 parent 145eccd
commit d39054d
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Showing 14 changed files with 181 additions and 98 deletions.
diff --git a/package.json b/package.json
@@ -1,6 +1,6 @@
 {
   "name": "direct-manager",
-  "version": "0.0.6",
+  "version": "0.0.7",
   "description": "Manager for direct optimization",
   "main": "./lib/index.js",
   "module": "./lib-esm/index.js",
@@ -60,4 +60,4 @@
   "directories": {
     "lib": "lib"
   }
-}
+}
diff --git a/predictions/delta-ethyl-vinyl-ether.json b/predictions/delta-ethyl-vinyl-ether.json
@@ -9,7 +9,7 @@
         "nbAtoms": 1,
         "delta": 6.707,
         "atomLabel": "H",
-        "j": [
+        "js": [
             {
                 "assignment": [
                     "12"
@@ -45,7 +45,7 @@
         "nbAtoms": 2,
         "delta": 3.919,
         "atomLabel": "H",
-        "j": [
+        "js": [
             {
                 "assignment": [
                     "5",
@@ -72,7 +72,7 @@
         "nbAtoms": 1,
         "delta": 4.793,
         "atomLabel": "H",
-        "j": [
+        "js": [
             {
                 "assignment": [
                     "10"
@@ -107,7 +107,7 @@
         "nbAtoms": 1,
         "delta": 4.738,
         "atomLabel": "H",
-        "j": [
+        "js": [
             {
                 "assignment": [
                     "10"
@@ -144,7 +144,7 @@
         "nbAtoms": 3,
         "delta": 1.233,
         "atomLabel": "H",
-        "j": [
+        "js": [
             {
                 "assignment": [
                     "8",
@@ -160,4 +160,4 @@
         "multiplicity": "t",
         "selected": true
     }
-]
+]
diff --git a/predictions/ethylAcetoacetate.json b/predictions/ethylAcetoacetate.json
@@ -10,7 +10,7 @@
         "nbAtoms": 2,
         "delta": 3.583,
         "atomLabel": "H",
-        "j": [],
+        "js": [],
         "multiplicity": "s",
         "selected": true
     },
@@ -25,7 +25,7 @@
         "nbAtoms": 2,
         "delta": 4.11,
         "atomLabel": "H",
-        "j": [
+        "js": [
             {
                 "assignment": [
                     "9",
@@ -54,7 +54,7 @@
         "nbAtoms": 3,
         "delta": 2.118,
         "atomLabel": "H",
-        "j": [],
+        "js": [],
         "multiplicity": "s",
         "selected": true
     },
@@ -70,7 +70,7 @@
         "nbAtoms": 3,
         "delta": 1.148,
         "atomLabel": "H",
-        "j": [
+        "js": [
             {
                 "assignment": [
                     "12",

diff --git a/predictions/ethylVinylEther.json b/predictions/ethylVinylEther.json
@@ -9,7 +9,7 @@
         "nbAtoms": 1,
         "delta": 6.707,
         "atomLabel": "H",
-        "j": [
+        "js": [
             {
                 "assignment": [
                     "12"
@@ -45,7 +45,7 @@
         "nbAtoms": 2,
         "delta": 3.919,
         "atomLabel": "H",
-        "j": [
+        "js": [
             {
                 "assignment": [
                     "5",
@@ -72,7 +72,7 @@
         "nbAtoms": 1,
         "delta": 4.793,
         "atomLabel": "H",
-        "j": [
+        "js": [
             {
                 "assignment": [
                     "10"
@@ -107,7 +107,7 @@
         "nbAtoms": 1,
         "delta": 4.738,
         "atomLabel": "H",
-        "j": [
+        "js": [
             {
                 "assignment": [
                     "10"
@@ -144,7 +144,7 @@
         "nbAtoms": 3,
         "delta": 1.233,
         "atomLabel": "H",
-        "j": [
+        "js": [
             {
                 "assignment": [
                     "8",
@@ -160,4 +160,4 @@
         "multiplicity": "t",
         "selected": false
     }
-]
+]
diff --git a/predictions/jcoupling-ethyl-vinyl-ether.json b/predictions/jcoupling-ethyl-vinyl-ether.json
@@ -1,21 +1,29 @@
 [
   {
-    "atomIDs": ["10"],
-    "diaIDs": ["gGQHDIeIgihA~dPHeT"],
+    "atomIDs": [
+      "10"
+    ],
+    "diaIDs": [
+      "gGQHDIeIgihA~dPHeT"
+    ],
     "nbAtoms": 1,
     "delta": 6.707,
     "atomLabel": "H",
-    "j": [
+    "js": [
       {
-        "assignment": ["12"],
+        "assignment": [
+          "12"
+        ],
         "diaID": "gGQHLIeIUfhRK}H`QJh",
         "coupling": 14.689,
         "multiplicity": "d",
         "distance": 3,
         "selected": true
       },
       {
-        "assignment": ["11"],
+        "assignment": [
+          "11"
+        ],
         "diaID": "gGQHLIeIUfhRS}H`QJh",
         "coupling": 7.597,
         "multiplicity": "d",
@@ -27,14 +35,23 @@
     "selected": false
   },
   {
-    "atomIDs": ["8", "9"],
-    "diaIDs": ["gGQHDIeIgjfR`OtbADj`"],
+    "atomIDs": [
+      "8",
+      "9"
+    ],
+    "diaIDs": [
+      "gGQHDIeIgjfR`OtbADj`"
+    ],
     "nbAtoms": 2,
     "delta": 3.919,
     "atomLabel": "H",
-    "j": [
+    "js": [
       {
-        "assignment": ["5", "6", "7"],
+        "assignment": [
+          "5",
+          "6",
+          "7"
+        ],
         "diaID": "gGQHLIeIUjdA~dPHeT",
         "coupling": 7.012,
         "multiplicity": "q",
@@ -46,22 +63,30 @@
     "selected": false
   },
   {
-    "atomIDs": ["12"],
-    "diaIDs": ["gGQHLIeIUfhRK}H`QJh"],
+    "atomIDs": [
+      "12"
+    ],
+    "diaIDs": [
+      "gGQHLIeIUfhRK}H`QJh"
+    ],
     "nbAtoms": 1,
     "delta": 4.793,
     "atomLabel": "H",
-    "j": [
+    "js": [
       {
-        "assignment": ["10"],
+        "assignment": [
+          "10"
+        ],
         "diaID": "gGQHDIeIgihA~dPHeT",
         "coupling": 14.689,
         "multiplicity": "d",
         "distance": 3,
         "selected": true
       },
       {
-        "assignment": ["11"],
+        "assignment": [
+          "11"
+        ],
         "diaID": "gGQHLIeIUfhRS}H`QJh",
         "coupling": 2.264,
         "multiplicity": "d",
@@ -73,22 +98,30 @@
     "selected": false
   },
   {
-    "atomIDs": ["11"],
-    "diaIDs": ["gGQHLIeIUfhRS}H`QJh"],
+    "atomIDs": [
+      "11"
+    ],
+    "diaIDs": [
+      "gGQHLIeIUfhRS}H`QJh"
+    ],
     "nbAtoms": 1,
     "delta": 4.738,
     "atomLabel": "H",
-    "j": [
+    "js": [
       {
-        "assignment": ["10"],
+        "assignment": [
+          "10"
+        ],
         "diaID": "gGQHDIeIgihA~dPHeT",
         "coupling": 7.597,
         "multiplicity": "d",
         "distance": 3,
         "selected": true
       },
       {
-        "assignment": ["12"],
+        "assignment": [
+          "12"
+        ],
         "diaID": "gGQHLIeIUfhRK}H`QJh",
         "coupling": 2.264,
         "multiplicity": "d",
@@ -100,14 +133,23 @@
     "selected": false
   },
   {
-    "atomIDs": ["5", "6", "7"],
-    "diaIDs": ["gGQHLIeIUjdA~dPHeT"],
+    "atomIDs": [
+      "5",
+      "6",
+      "7"
+    ],
+    "diaIDs": [
+      "gGQHLIeIUjdA~dPHeT"
+    ],
     "nbAtoms": 3,
     "delta": 1.233,
     "atomLabel": "H",
-    "j": [
+    "js": [
       {
-        "assignment": ["8", "9"],
+        "assignment": [
+          "8",
+          "9"
+        ],
         "diaID": "gGQHDIeIgjfR`OtbADj`",
         "coupling": 7.012,
         "multiplicity": "t",
@@ -118,4 +160,4 @@
     "multiplicity": "t",
     "selected": false
   }
-]
+]
diff --git a/predictions/triethylamine.json b/predictions/triethylamine.json
@@ -1,13 +1,26 @@
 [
   {
-    "atomIDs": ["10", "11", "12", "13", "17", "18"],
-    "diaIDs": ["daz@`DBYRYmjjhb`GzP`HeT"],
+    "atomIDs": [
+      "10",
+      "11",
+      "12",
+      "13",
+      "17",
+      "18"
+    ],
+    "diaIDs": [
+      "daz@`DBYRYmjjhb`GzP`HeT"
+    ],
     "nbAtoms": 6,
     "delta": 2.611,
     "atomLabel": "H",
-    "j": [
+    "js": [
       {
-        "assignment": ["7", "8", "9"],
+        "assignment": [
+          "7",
+          "8",
+          "9"
+        ],
         "diaID": "daz@`LBYRUejj`A~dHBIU@",
         "coupling": 7.162,
         "multiplicity": "q",
@@ -17,14 +30,29 @@
     "multiplicity": "q"
   },
   {
-    "atomIDs": ["7", "8", "9", "14", "15", "16", "19", "20", "21"],
-    "diaIDs": ["daz@`LBYRUejj`A~dHBIU@"],
+    "atomIDs": [
+      "7",
+      "8",
+      "9",
+      "14",
+      "15",
+      "16",
+      "19",
+      "20",
+      "21"
+    ],
+    "diaIDs": [
+      "daz@`LBYRUejj`A~dHBIU@"
+    ],
     "nbAtoms": 9,
     "delta": 0.9500000000000001,
     "atomLabel": "H",
-    "j": [
+    "js": [
       {
-        "assignment": ["10", "11"],
+        "assignment": [
+          "10",
+          "11"
+        ],
         "diaID": "daz@`DBYRYmjjhb`GzP`HeT",
         "coupling": 7.162,
         "multiplicity": "t",
@@ -33,4 +61,4 @@
     ],
     "multiplicity": "t"
   }
-]
+]