added schema for material fingerprint primary descriptors #44

PhaniD · 2017-05-02T23:13:04Z

No description provided.

timurbazhirov · 2017-05-03T00:56:33Z

example/job/_project.json

    "access": {
-        "...": "include(../security/access_legacy.json)"
+        "type": 10,
+        "level": 10


We shouldnt change this

Don't know the reason why this include is not working.

timurbazhirov · 2017-05-03T00:57:02Z

example/material/primary/chemical.json

+            8.15
+        ]
+    ],
+    "coordNumber":[


coordinationNumber

let's use full names below too

timurbazhirov · 2017-05-03T00:59:38Z

example/material/primary/structural.json

+    "equilibrium": "0",
+    "matType": "0",
+    "vatom": 0.15
+}


The above keys are not clear from first sight

timurbazhirov · 2017-05-10T19:26:51Z

schema/material/fingerprint/primary/electronic.json

+            "type": "array",
+            "items": {
+                "description": "array of s,p,d,f contributions for individual element ",
+                "ref": "file:../../../primitive/1d_data_series.json"


Let's make this into an object?

{ 's': 0.5, 'f': 0.5 }

timurbazhirov · 2017-05-10T19:29:24Z

example/material/structure/lattice_type.json

@@ -0,0 +1,3 @@
+{


Let's try to refer to subfield of lattice_bravais?

timurbazhirov · 2017-05-10T19:45:59Z

schema/material/fingerprint/primary/chemical.json

+            "$ref": "file:../../../primitive/1d_data_series.json"
+        },
+        "localEnvironment": {
+            "description": "Represents the atom type each element is bonded to in the list [H, O, S, F, Cl, X]. X means an element is either non-bonded or bonded to any atom other than the atoms in the list",


Let's use enum to set the list items

timurbazhirov · 2017-05-10T19:46:26Z

example/material/elemental/elements.json

@@ -0,0 +1,2600 @@
+{
+    "elements": [
+        {


Let's leave one example only

timurbazhirov · 2017-05-13T00:23:11Z

example/material/fingerprint/primary/elemental_composition.json

@@ -0,0 +1,15 @@
+{
+    "type": "compound-specific",


Element-specific

timurbazhirov · 2017-05-13T00:27:05Z

schema/material/fingerprint/primary.json

+            "description": "structure representation.",
+            "allOf": [
+                {
+                    "$ref": "file:primary/_primary.json"


Let's include this file only once at the top?

timurbazhirov · 2017-05-13T00:37:24Z

example/material/fingerprint/primary/p_norm.json

+    "type": "compound-specific",
+    "subtype": "stoichiometric",
+    "variableType": "numeric",
+    "dimensions": [


timurbazhirov · 2017-05-13T00:37:31Z

example/material/fingerprint/primary/p_norm.json

+    "variableType": "numeric",
+    "dimensions": [
+        {
+            "name": "p3",


dimensionality

timurbazhirov · 2017-05-13T00:37:54Z

example/material/fingerprint/primary.json

+    "valenceOrbitalOccupancy": {
+        "...": "include(primary/valence_orbital_occupancy.json)"
+    },
+    "pNorm": {


timurbazhirov · 2017-05-13T01:04:48Z

Let's adjust with the following in mind:

type: element-specific / compound-specific OR E/C
subtype: "nominal", "ordinal", "numeric" OR NO/OR/NU
category: "electronic", "chemical"

1 E NO => schema1

{
    "elements": [
        {
            "name": "Si",
            "value": "O"
        },
        {
            "name": "O",
            "value": "X"
        }
    ]
}

2 E OR => schema1

{
    "elements": [
        {
            "name": "Si",
            "value": "low"
        },
        {
            "name": "O",
            "value": "high"
        }
    ]
}

3 E NU => schema1

{
    "elements": [
        {
            "name": "Si",
            "value": 1
        },
        {
            "name": "O",
            "value": 2
        }
    ]
}

4 C NO => schema2

{
    "value": "crystal"
}

5 C OR => schema2

{
    "value": "low"
}

6 C NU => schema2

{
    "value": 1
}

7 C NU ARRAY => schema3

{
    "data": [
        {
            "name": "p3",
            "value": 1
        },
        {
            "name": "p2",
            "value": 2
        }
    ]
}

timurbazhirov · 2017-05-13T01:07:21Z

example/material/structure/elements.json

+    "element": "Si",
+    "valenceElectrons": {
+        "value": 6,
+        "name": "valence_electrons"


Remove the names

timurbazhirov · 2017-05-13T01:20:53Z

example/material/structure/atomic_elements.json

    {
        "id": 1,
-        "value": "Si"
+        "value": "Si",


We should not add into elements, into the data instead

PhaniD · 2017-05-13T07:10:49Z

example/material/structure/elements.json

@@ -0,0 +1,3 @@
+{


We need to discuss regarding elements schema.

Elements schema is to store elemental properties for a specific element. If I include atomic_data in elements json, I unnecessarily store the ids of the elements.

added schema for material fingerprint primary descriptors

b156325

PhaniD requested review from mohammadidinani and timurbazhirov May 2, 2017 23:13

timurbazhirov reviewed May 3, 2017

View reviewed changes

Phani added 2 commits May 3, 2017 10:11

moved physical descriptors to elements schema

4859dd7

refactored JSON schema for material fingerprints

2f1b7b0

timurbazhirov reviewed May 10, 2017

View reviewed changes

example/material/elemental/elements.json Outdated

@@ -0,0 +1,2600 @@

{

"elements": [

{

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timurbazhirov May 10, 2017

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Let's leave one example only

Phani added 3 commits May 10, 2017 16:36

removed fingerprints from job and added to materials

2c978f6

cleanup

43689b6

refactored material fingerprint schema

12894d8

timurbazhirov reviewed May 13, 2017

View reviewed changes

cleanup and refactoring

425e471

PhaniD commented May 13, 2017

View reviewed changes

Phani and others added 2 commits May 15, 2017 14:30

cleanup and refactoring

9f7d83b

Cleanups and renaming

8fa82a7

PhaniD changed the base branch from dev to epic/SOF-2008 May 15, 2017 22:04

Merge branch 'epic/SOF-2008' into feature/SOF-2168

d42df91

PhaniD merged commit 15479a7 into epic/SOF-2008 May 22, 2017

timurbazhirov deleted the feature/SOF-2168 branch June 1, 2017 05:23

added schema for material fingerprint primary descriptors #44

added schema for material fingerprint primary descriptors #44

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PhaniD commented May 2, 2017

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timurbazhirov May 10, 2017 • edited Loading Uh oh! There was an error while loading. Please reload this page.

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timurbazhirov May 13, 2017 • edited Loading Uh oh! There was an error while loading. Please reload this page.

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timurbazhirov commented May 13, 2017

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timurbazhirov May 10, 2017 •

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