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SOF-6896: more adjustments to psp and pseudopotential file schemas #279

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merged 5 commits into from
Nov 21, 2023
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SOF-6896: more adjustments to psp and pseudopotential file schemas #279

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820ea14
SOF-6896: more adjustments to psp and pseudopotential file schemas
pranabdas Nov 19, 2023
caf356a
SOF-6896: add example/test schema for pseudopotential file
pranabdas Nov 19, 2023
53d1a4f
Revert "SOF-6896: more adjustments to psp and pseudopotential file sc…
pranabdas Nov 21, 2023
6b705d9
SOF-6896: move data field from psp/file to psp schema
pranabdas Nov 21, 2023
6773ddc
SOF-6896: make it follow current web-app convention
pranabdas Nov 21, 2023
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83 changes: 43 additions & 40 deletions example/methods_directory/physical/psp.json
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Original file line number Diff line number Diff line change
Expand Up @@ -10,46 +10,49 @@
},
"data": [
{
"element": "Ru",
"hash": "3349af97451e04faae570056fb6a110b",
"filename": "ru_pbe_dojo-oncv_0.4.upf",
"path": "/export/share/pseudo/ru/gga/pbe/dojo-oncv/0.4/nc/ru_pbe_dojo-oncv_0.4.upf",
"valenceConfiguration": [
{
"orbitalName": "4S",
"orbitalIndex": 1,
"principalNumber": 4,
"angularMomentum": 0,
"occupation": 2.0
},
{
"orbitalName": "4P",
"orbitalIndex": 2,
"principalNumber": 4,
"angularMomentum": 1,
"occupation": 6.0
},
{
"orbitalName": "4D",
"orbitalIndex": 3,
"principalNumber": 4,
"angularMomentum": 2,
"occupation": 7.0
},
{
"orbitalName": "5S",
"orbitalIndex": 4,
"principalNumber": 5,
"angularMomentum": 0,
"occupation": 1.0
}
],
"apps": ["espresso"],
"exchangeCorrelation": { "functional": "pbe", "approximation": "gga" },
"name": "pseudopotential",
"source": "dojo-oncv",
"type": "nc",
"version": "0.4"
"slug": "pseudopotential",
"data": {
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"element": "Ru",
"hash": "3349af97451e04faae570056fb6a110b",
"filename": "ru_pbe_dojo-oncv_0.4.upf",
"path": "/export/share/pseudo/ru/gga/pbe/dojo-oncv/0.4/nc/ru_pbe_dojo-oncv_0.4.upf",
"valenceConfiguration": [
{
"orbitalName": "4S",
"orbitalIndex": 1,
"principalNumber": 4,
"angularMomentum": 0,
"occupation": 2.0
},
{
"orbitalName": "4P",
"orbitalIndex": 2,
"principalNumber": 4,
"angularMomentum": 1,
"occupation": 6.0
},
{
"orbitalName": "4D",
"orbitalIndex": 3,
"principalNumber": 4,
"angularMomentum": 2,
"occupation": 7.0
},
{
"orbitalName": "5S",
"orbitalIndex": 4,
"principalNumber": 5,
"angularMomentum": 0,
"occupation": 1.0
}
],
"apps": ["espresso"],
"exchangeCorrelation": { "functional": "pbe", "approximation": "gga" },
"name": "pseudopotential",
"source": "dojo-oncv",
"type": "nc",
"version": "0.4"
}
}
]
}
42 changes: 42 additions & 0 deletions example/methods_directory/physical/psp/file.json
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Original file line number Diff line number Diff line change
@@ -0,0 +1,42 @@
{
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Should have slug and data here

"element": "Ru",
"hash": "3349af97451e04faae570056fb6a110b",
"filename": "ru_pbe_dojo-oncv_0.4.upf",
"path": "/export/share/pseudo/ru/gga/pbe/dojo-oncv/0.4/nc/ru_pbe_dojo-oncv_0.4.upf",
"valenceConfiguration": [
{
"orbitalName": "4S",
"orbitalIndex": 1,
"principalNumber": 4,
"angularMomentum": 0,
"occupation": 2.0
},
{
"orbitalName": "4P",
"orbitalIndex": 2,
"principalNumber": 4,
"angularMomentum": 1,
"occupation": 6.0
},
{
"orbitalName": "4D",
"orbitalIndex": 3,
"principalNumber": 4,
"angularMomentum": 2,
"occupation": 7.0
},
{
"orbitalName": "5S",
"orbitalIndex": 4,
"principalNumber": 5,
"angularMomentum": 0,
"occupation": 1.0
}
],
"apps": ["espresso"],
"exchangeCorrelation": { "functional": "pbe", "approximation": "gga" },
"name": "pseudopotential",
"source": "dojo-oncv",
"type": "nc",
"version": "0.4"
}
17 changes: 11 additions & 6 deletions schema/methods_directory/physical/psp.json
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Original file line number Diff line number Diff line change
Expand Up @@ -12,15 +12,20 @@
"categories": {
"$ref": "../../methods_category/physical/qm/wf/psp.json"
},
"slug": {
"type": "string",
"description": "pseudopotential"
},
"data": {
"type": "array",
"items": {
"description": "Specific data based on pseudopotential file.",
"$ref": "./psp/file.json"
"type": "object",
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@timurbazhirov timurbazhirov Nov 21, 2023 •
edited
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Let's keep this file as it was

"properties": {
"slug": {
"description": "pseudopotential",
"enum": ["pseudopotential"]
},
"data": {
"description": "Specific data based on pseudopotential file.",
"$ref": "./psp/file.json"
}
}
}
}
},
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