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SOF-6896: fix pseudopotential source definition
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Make schema definition in consitent with current web-app schema
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pranabdas committed Oct 27, 2023
1 parent d8dfefb commit 821e3af
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Showing 2 changed files with 32 additions and 53 deletions.
59 changes: 13 additions & 46 deletions example/methods_directory/physical/psp.json
Original file line number Diff line number Diff line change
@@ -1,49 +1,16 @@
{
"name": "PAW Pseudopotential method (VASP)",
"path": "/qm/wf/psp/paw",
"categories": {
"tier1": "qm",
"tier2": "wf",
"type": "psp",
"subtype": "paw"
},
"slug": "pseudopotential",
"data": {
"pseudo": [
{
"hash": "4e058592231fc4e091ac0c92d87797b0",
"apps": ["vasp"],
"element": "Si",
"source": "vasp",
"version": "5.2",
"path": "/export/share/pseudo/si/gga/pbe/vasp/5.2/paw/default/POTCAR",
"type": "paw",
"exchangeCorrelation": {
"approximation": "gga",
"functional": "pbe",
"path": "/pb/qm/dft/ksdft/gga?functional=pbe"
},
"filename": "POTCAR",
"schemaVersion": "0.2.0",
"name": "pseudopotential",
"valenceConfiguration": [
{
"orbitalName": "3S",
"orbitalIndex": 1,
"principalNumber": 3,
"angularMomentum": 0,
"occupation": 2
},
{
"orbitalName": "3P",
"orbitalIndex": 2,
"principalNumber": 3,
"angularMomentum": 1,
"occupation": 2
}
],
"inSet": [],
"tags": []
}
]
}
"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",
"apps": ["espresso"],
"exchangeCorrelation": { "functional": "pbe", "approximation": "gga" },
"name": "pseudopotential",
"source": "dojo-oncv",
"type": "nc",
"version": "0.4"
},
"source": { "info": {}, "type": "exabyte" }
}
26 changes: 19 additions & 7 deletions schema/methods_directory/physical/psp.json
Original file line number Diff line number Diff line change
Expand Up @@ -3,15 +3,14 @@
"$schema": "http://json-schema.org/draft-04/schema#",
"title": "unit method pseudopotential",
"description": "Core-valence separation by means of pseudopotentials (effective potential)",
"allOf": [
{
"$ref": "../../method/unit_method.json"
}
],
"properties": {
"categories": {
"$ref": "../../methods_category/physical/qm/wf/psp.json"
},
"slug": {
"type": "string",
"description": "pseudopotential"
},
"data": {
"type": "object",
"properties": {
Expand All @@ -23,7 +22,20 @@
}
}
}
},
"source": {
"type": "object",
"description": "explains where this came from",
"properties": {
"info": {
"type": "object",
"description": "currently an empty object"
},
"type": {
"type": "string",
"description": "e.g., exabyte, pslibrary etc."
}
}
}
},
"required": ["categories"]
}
}

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