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Merge pull request #279 from Exabyte-io/fix/SOF-6896-2
SOF-6896: more adjustments to psp and pseudopotential file schemas
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,49 @@ | ||
| { | ||
| "slug": "pseudopotential", | ||
| "source": { | ||
| "info": {}, | ||
| "type": "exabyte" | ||
| }, | ||
| "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" | ||
| } | ||
| } |
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -1,77 +1,28 @@ | ||
| { | ||
| "$id": "methods-directory/physical/psp/file", | ||
| "$schema": "http://json-schema.org/draft-04/schema#", | ||
| "title": "pseudopotential file", | ||
| "title": "Pseudopotential file", | ||
| "properties": { | ||
| "element": { | ||
| "type": "string", | ||
| "description": "chemical element" | ||
| }, | ||
| "hash": { | ||
| "type": "string", | ||
| "description": "MD5 hash of the pseudopotential file" | ||
| "slug": { | ||
| "enum": ["pseudopotential"] | ||
| }, | ||
| "type": { | ||
| "type": "string", | ||
| "description": "type of pseudization", | ||
| "$ref": "../../../methods_category/physical/qm/wf/enum_options.json#/pseudoSubtypes" | ||
| "data": { | ||
| "items": { | ||
| "description": "Specific data based on pseudopotential file.", | ||
| "$ref": "file_data_item.json" | ||
| } | ||
| }, | ||
| "source": { | ||
| "type": "string", | ||
| "description": "explains where this came from" | ||
| }, | ||
| "version": { | ||
| "type": "string", | ||
| "description": "explains the version of where this came from" | ||
| }, | ||
| "exchangeCorrelation": { | ||
| "type": "object", | ||
| "description": "TODO: remove in the future", | ||
| "properties": { | ||
| "approximation": { | ||
| "description": "DFT approximation", | ||
| "type": "string" | ||
| "info": { | ||
| "type": "object" | ||
| }, | ||
| "functional": { | ||
| "description": "Exchange correlation functional", | ||
| "type": { | ||
| "type": "string" | ||
| }, | ||
| "path": { | ||
| "description": "DFT model path, e.g. '/pb/qm/dft/ksdft/gga?functional=pbe'", | ||
| "$ref": "../../../core/reusable/category_path.json" | ||
| } | ||
| } | ||
| }, | ||
| "valenceConfiguration": { | ||
| "type": "array", | ||
| "description": "contains pseudo orbital information, including orbital names and occupations", | ||
| "items": { | ||
| "$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" | ||
| ] | ||
| } | ||
| } |
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,77 @@ | ||
| { | ||
| "$id": "methods-directory/physical/psp/file-data-item", | ||
| "$schema": "http://json-schema.org/draft-04/schema#", | ||
| "title": "File data item", | ||
| "properties": { | ||
| "element": { | ||
| "type": "string", | ||
| "description": "chemical element" | ||
| }, | ||
| "hash": { | ||
| "type": "string", | ||
| "description": "MD5 hash of the pseudopotential file" | ||
| }, | ||
| "type": { | ||
| "type": "string", | ||
| "description": "type of pseudization", | ||
| "$ref": "../../../methods_category/physical/qm/wf/enum_options.json#/pseudoSubtypes" | ||
| }, | ||
| "source": { | ||
| "type": "string", | ||
| "description": "explains where this came from" | ||
| }, | ||
| "version": { | ||
| "type": "string", | ||
| "description": "explains the version of where this came from" | ||
| }, | ||
| "exchangeCorrelation": { | ||
| "type": "object", | ||
| "properties": { | ||
| "approximation": { | ||
| "description": "DFT approximation", | ||
| "type": "string" | ||
| }, | ||
| "functional": { | ||
| "description": "Exchange correlation functional", | ||
| "type": "string" | ||
| }, | ||
| "path": { | ||
| "description": "DFT model path, e.g. '/pb/qm/dft/ksdft/gga?functional=pbe'", | ||
| "$ref": "../../../core/reusable/category_path.json" | ||
| } | ||
| } | ||
| }, | ||
| "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" | ||
| ] | ||
| } |