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SOF-6896: more adjustments to psp and pseudopotential file schemas
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pranabdas committed Nov 19, 2023
1 parent 4e6868b commit 820ea14
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125 changes: 84 additions & 41 deletions example/methods_directory/physical/psp.json
Original file line number Diff line number Diff line change
@@ -1,55 +1,98 @@
{
"name": "PAW Pseudopotential method",
"path": "/qm/wf/psp/paw",
"slug": "pseudopotential",
"categories": {
"tier1": "qm",
"tier2": "wf",
"type": "psp",
"subtype": "paw"
},
"data": [
"metaProperties": [
{
"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
"slug": "pseudopotential",
"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": {
"element": "Rb",
"hash": "43c180bf64dcab4d78c412dc7c20744c",
"filename": "rb_pbe_dojo-oncv_0.4.upf",
"path": "/export/share/pseudo/rb/gga/pbe/dojo-oncv/0.4/nc/rb_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": "5S",
"orbitalIndex": 3,
"principalNumber": 5,
"angularMomentum": 0,
"occupation": 1.0
}
],
"apps": ["espresso"],
"exchangeCorrelation": {
"functional": "pbe",
"approximation": "gga"
},
{
"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"
"name": "pseudopotential",
"source": "dojo-oncv",
"type": "nc",
"version": "0.4"
}
}
]
}
6 changes: 1 addition & 5 deletions schema/methods_directory/physical/psp.json
Original file line number Diff line number Diff line change
Expand Up @@ -12,11 +12,7 @@
"categories": {
"$ref": "../../methods_category/physical/qm/wf/psp.json"
},
"slug": {
"type": "string",
"description": "pseudopotential"
},
"data": {
"metaProperties": {
"type": "array",
"items": {
"description": "Specific data based on pseudopotential file.",
Expand Down
135 changes: 72 additions & 63 deletions schema/methods_directory/physical/psp/file.json
Original file line number Diff line number Diff line change
Expand Up @@ -2,76 +2,85 @@
"$id": "methods-directory/physical/psp/file",
"$schema": "http://json-schema.org/draft-04/schema#",
"title": "pseudopotential file",
"description": "Data parsed from specific pseudopotential file (UPF or POTCAR)",
"properties": {
"element": {
"type": "string",
"description": "chemical element"
},
"hash": {
"type": "string",
"description": "MD5 hash of the pseudopotential file"
},
"type": {
"type": "string",
"description": "type of pseudization",
"$ref": "../../../methods_category/physical/qm/wf/enum_options.json#/pseudoSubtypes"
},
"source": {
"type": "string",
"description": "explains where this came from"
},
"version": {
"type": "string",
"description": "explains the version of where this came from"
"slug": {
"enum": ["pseudopotential"]
},
"exchangeCorrelation": {
"data": {
"type": "object",
"properties": {
"approximation": {
"description": "DFT approximation",
"type": "string"
"element": {
"type": "string",
"description": "chemical element"
},
"hash": {
"type": "string",
"description": "MD5 hash of the pseudopotential file"
},
"type": {
"type": "string",
"description": "type of pseudization",
"$ref": "../../../methods_category/physical/qm/wf/enum_options.json#/pseudoSubtypes"
},
"source": {
"type": "string",
"description": "explains where this came from"
},
"version": {
"type": "string",
"description": "explains the version of where this came from"
},
"exchangeCorrelation": {
"type": "object",
"properties": {
"approximation": {
"description": "DFT approximation",
"type": "string"
},
"functional": {
"description": "Exchange correlation functional",
"type": "string"
},
"path": {
"description": "DFT model path, e.g. '/pb/qm/dft/ksdft/gga?functional=pbe'",
"$ref": "../../../core/reusable/category_path.json"
}
}
},
"functional": {
"description": "Exchange correlation functional",
"type": "string"
"valenceConfiguration": {
"type": "array",
"description": "contains pseudo orbital information, including orbital names and occupations",
"items": {
"$ref": "../../../core/reusable/atomic_orbital.json"
}
},
"path": {
"description": "DFT model path, e.g. '/pb/qm/dft/ksdft/gga?functional=pbe'",
"$ref": "../../../core/reusable/category_path.json"
"type": "string",
"description": "location of the pseudopotential file on filesystem"
},
"apps": {
"type": "array",
"description": "simulation engines that can use this pseudopotential"
},
"filename": {
"type": "string",
"description": "filename of pseudopotential file on filesystem"
},
"name": {
"type": "string",
"description": "name of the data category",
"enum": ["pseudopotential"]
}
}
},
"valenceConfiguration": {
"type": "array",
"description": "contains pseudo orbital information, including orbital names and occupations",
"items": {
"$ref": "../../../core/reusable/atomic_orbital.json"
}
},
"path": {
"type": "string",
"description": "location of the pseudopotential file on filesystem"
},
"apps": {
"type": "array",
"description": "simulation engines that can use this pseudopotential"
},
"filename": {
"type": "string",
"description": "filename of pseudopotential file on filesystem"
},
"name": {
"type": "string",
"description": "name of the data category",
"enum": ["pseudopotential"]
},
"required": [
"element",
"type",
"exchangeCorrelation",
"source",
"path",
"apps"
]
}
},
"required": [
"element",
"type",
"exchangeCorrelation",
"source",
"path",
"apps"
]
}
}

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