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feat/SOF-6973: 3PSE schema adjustments for global templates #270

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feat/SOF-6973: 3PSE schema adjustments for global templates #270

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4f29ab3
feat: array types should include indices explicitly
seankwarren Sep 25, 2023
6988262
chore: fix test
seankwarren Sep 26, 2023
975c6b1
chore: update block naming convention
seankwarren Oct 6, 2023
db365f6
chore: adjust pw.x example
seankwarren Oct 7, 2023
c6af65e
chore: change hubbard param naming convention
seankwarren Oct 7, 2023
ed7b119
Merge branch 'dev' into feat/SOF-6973
seankwarren Oct 9, 2023
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20 changes: 10 additions & 10 deletions example/3pse/file/applications/espresso/7.2/pw.x.json
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Original file line number Diff line number Diff line change
@@ -1,5 +1,5 @@
{
"&CONTROL": {
"control": {
"calculation": "scf",
"title": "",
"verbosity": "low",
Expand All @@ -12,7 +12,7 @@
"prefix": "__prefix__",
"pseudo_dir": "{{ JOB_WORK_DIR }}/pseudo"
},
"&SYSTEM": {
"system": {
"ibrav": 0,
"nat": 2,
"ntyp": 2,
Expand All @@ -21,8 +21,8 @@
"occupations": "smearing",
"degauss": 0.005,
"starting_magnetization": [
0.01,
0.02
[1, 0.01],
[2, 0.02]
],
"Hubbard_occ": [
[
Expand All @@ -37,16 +37,16 @@
]
]
},
"&ELECTRONS": {
"electrons": {
"diagonalization": "david",
"diago_david_ndim": 4,
"diago_full_acc": true,
"mixing_beta": 0.3,
"startingwfc": "atomic+random"
},
"&IONS": null,
"&CELL": null,
"ATOMIC_SPECIES": {
"ions": null,
"cell": null,
"atomic_species": {
"values": [
{
"X": "Cs",
Expand All @@ -60,7 +60,7 @@
}
]
},
"CELL_PARAMETERS": {
"cell_parameters": {
"card_option": "angstrom",
"values": {
"v1": [
Expand All @@ -80,7 +80,7 @@
]
}
},
"K_POINTS": {
"kpoints": {
"card_option": "automatic",
"values": {
"nk1": 2,
Expand Down
20 changes: 10 additions & 10 deletions schema/3pse/file/applications/espresso/7.2/pw.x.json
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Original file line number Diff line number Diff line change
Expand Up @@ -4,16 +4,16 @@
"title": "pwx main schema",
"additionalProperties": false,
"properties": {
"&CONTROL": {
"control": {
"$ref": "./pw.x/control.json"
},
"&SYSTEM": {
"system": {
"$ref": "./pw.x/system.json"
},
"&ELECTRONS": {
"electrons": {
"$ref": "./pw.x/electrons.json"
},
"&IONS": {
"ions": {
"oneOf": [
{
"$ref": "./pw.x/ions.json"
Expand All @@ -23,7 +23,7 @@
}
]
},
"&CELL": {
"cell": {
"oneOf": [
{
"$ref": "./pw.x/cell.json"
Expand All @@ -33,19 +33,19 @@
}
]
},
"ATOMIC_SPECIES": {
"atomic_species": {
"$ref": "./pw.x/atomic_species.json"
},
"ATOMIC_POSITIONS": {
"atomic_positions": {
"$ref": "./pw.x/atomic_positions.json"
},
"K_POINTS": {
"kpoints": {
"$ref": "./pw.x/k_points.json"
},
"CELL_PARAMETERS": {
"cell_parameters": {
"$ref": "./pw.x/cell_parameters.json"
},
"HUBBARD": {
"hubbard": {
"$ref": "./pw.x/hubbard.json"
}
}
Expand Down
20 changes: 10 additions & 10 deletions schema/3pse/file/applications/espresso/7.2/pw.x/hubbard.json
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Original file line number Diff line number Diff line change
Expand Up @@ -27,7 +27,7 @@
"description": "https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm1764",
"additionalProperties": false,
"properties": {
"U": {
"paramType": {
"type": "string",
"enum": [
"U"
Expand All @@ -42,7 +42,7 @@
"type": "string",
"description": "specs of the manifold (e.g., 3d, 2p...)"
},
"u_val": {
"paramValue": {
"type": "number",
"description": "value of the U parameter (in eV)"
}
Expand All @@ -53,7 +53,7 @@
"description": "https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm1784",
"additionalProperties": false,
"properties": {
"J0": {
"paramType": {
"type": "string",
"enum": [
"J0"
Expand All @@ -68,7 +68,7 @@
"type": "string",
"description": "specs of the manifold (e.g., 3d, 2p...)"
},
"j0_val": {
"paramValue": {
"type": "number",
"description": "value of the J0 parameter (in eV)"
}
Expand Down Expand Up @@ -121,7 +121,7 @@
"description": "https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm1847",
"additionalProperties": false,
"properties": {
"U": {
"paramType": {
"type": "string",
"enum": [
"U"
Expand All @@ -136,7 +136,7 @@
"type": "string",
"description": "specs of the manifold (e.g., 3d, 2p...)"
},
"u_val": {
"paramValue": {
"type": "number",
"description": "value of the U parameter (in eV)"
}
Expand All @@ -147,7 +147,7 @@
"description": "https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm1865",
"additionalProperties": false,
"properties": {
"J0": {
"paramType": {
"type": "string",
"enum": [
"J0"
Expand All @@ -162,7 +162,7 @@
"type": "string",
"description": "specs of the manifold (e.g., 3d, 2p...)"
},
"j0_val": {
"paramValue": {
"type": "number",
"description": "value of the J0 parameter (in eV)"
}
Expand All @@ -173,7 +173,7 @@
"description": "https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm1884",
"additionalProperties": false,
"properties": {
"V": {
"paramType": {
"type": "string",
"enum": [
"V"
Expand Down Expand Up @@ -204,7 +204,7 @@
"type": "integer",
"description": "index of the atom J"
},
"v_val(I,J)": {
"paramValue": {
"type": "number",
"description": "value of the V parameter for the atom pair I,J (in eV)"
}
Expand Down
110 changes: 93 additions & 17 deletions schema/3pse/file/applications/espresso/7.2/pw.x/system.json
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Original file line number Diff line number Diff line change
Expand Up @@ -10,7 +10,16 @@
"celldm": {
"type": "array",
"items": {
"type": "number"
"type": "array",
"items": [
{
"type": "integer",
"minimum": 1
},
{
"type": "number"
}
]
},
"minLength": 6,
"maxLength": 6
Expand Down Expand Up @@ -77,10 +86,19 @@
"starting_magnetization": {
"type": "array",
"items": {
"type": "number",
"default": 0,
"minimum": -1,
"maximum": 1
"type": "array",
"items": [
{
"type": "integer",
"minimum": 1
},
{
"type": "number",
"default": 0,
"minimum": -1,
"maximum": 1
}
]
}
},
"ecutwfc": {
Expand Down Expand Up @@ -325,27 +343,57 @@
"Hubbard_alpha": {
"type": "array",
"items": {
"type": "number",
"default": 0
"type": "array",
"items": [
{
"type": "integer",
"minimum": 1
},
{
"type": "number",
"default": 0
}
]
}
},
"Hubbard_beta": {
"type": "array",
"items": {
"type": "number",
"default": 0
"type": "array",
"items": [
{
"type": "integer",
"minimum": 1
},
{
"type": "number",
"default": 0
}
]
}
},
"starting_ns_eigenvalue": {
"type": "array",
"items": {
"type": "array",
"items": {
"type": "array",
"items": {
"items": [
{
"type": "integer",
"minimum": 1
},
{
"type": "integer",
"minimum": 1
},
{
"type": "integer",
"minimum": 1
},
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{
"type": "number"
}
}
]

}
},
"dmft": {
Expand Down Expand Up @@ -383,7 +431,16 @@
"angle1": {
"type": "array",
"items": {
"type": "number"
"type": "array",
"items": [
{
"type": "integer",
"minimum": 1
},
{
"type": "number"
}
]
},
"maxItems": 1,
"minItems": 1,
Expand All @@ -392,7 +449,16 @@
"angle2": {
"type": "array",
"items": {
"type": "number"
"type": "array",
"items": [
{
"type": "integer",
"minimum": 1
},
{
"type": "number"
}
]
},
"maxItems": 1,
"minItems": 1,
Expand All @@ -417,8 +483,18 @@
"fixed_magnetization": {
"type": "array",
"items": {
"type": "number",
"default": 0
"type": "array",
"items": [
{
"type": "integer",
"minimum": 1
},
{
"type": "number",
"default": 0
}
]

},
"maxItems": 3,
"minItems": 3
Expand Down