diff --git a/example/3pse/file/applications/espresso/7.2/pw.x.json b/example/3pse/file/applications/espresso/7.2/pw.x.json index ada871a7b..ef38b5c5c 100644 --- a/example/3pse/file/applications/espresso/7.2/pw.x.json +++ b/example/3pse/file/applications/espresso/7.2/pw.x.json @@ -1,5 +1,5 @@ { - "&CONTROL": { + "control": { "calculation": "scf", "title": "", "verbosity": "low", @@ -12,7 +12,7 @@ "prefix": "__prefix__", "pseudo_dir": "{{ JOB_WORK_DIR }}/pseudo" }, - "&SYSTEM": { + "system": { "ibrav": 0, "nat": 2, "ntyp": 2, @@ -21,8 +21,8 @@ "occupations": "smearing", "degauss": 0.005, "starting_magnetization": [ - 0.01, - 0.02 + [1, 0.01], + [2, 0.02] ], "Hubbard_occ": [ [ @@ -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", @@ -60,7 +60,7 @@ } ] }, - "CELL_PARAMETERS": { + "cell_parameters": { "card_option": "angstrom", "values": { "v1": [ @@ -80,7 +80,7 @@ ] } }, - "K_POINTS": { + "kpoints": { "card_option": "automatic", "values": { "nk1": 2, diff --git a/schema/3pse/file/applications/espresso/7.2/pw.x.json b/schema/3pse/file/applications/espresso/7.2/pw.x.json index 00088dba1..79fe4df9b 100644 --- a/schema/3pse/file/applications/espresso/7.2/pw.x.json +++ b/schema/3pse/file/applications/espresso/7.2/pw.x.json @@ -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" @@ -23,7 +23,7 @@ } ] }, - "&CELL": { + "cell": { "oneOf": [ { "$ref": "./pw.x/cell.json" @@ -33,19 +33,19 @@ } ] }, - "ATOMIC_SPECIES": { + "atomic_species": { "$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" } } diff --git a/schema/3pse/file/applications/espresso/7.2/pw.x/hubbard.json b/schema/3pse/file/applications/espresso/7.2/pw.x/hubbard.json index 287e8d5eb..b11432a6e 100644 --- a/schema/3pse/file/applications/espresso/7.2/pw.x/hubbard.json +++ b/schema/3pse/file/applications/espresso/7.2/pw.x/hubbard.json @@ -27,7 +27,7 @@ "description": "https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm1764", "additionalProperties": false, "properties": { - "U": { + "paramType": { "type": "string", "enum": [ "U" @@ -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)" } @@ -53,7 +53,7 @@ "description": "https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm1784", "additionalProperties": false, "properties": { - "J0": { + "paramType": { "type": "string", "enum": [ "J0" @@ -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)" } @@ -121,7 +121,7 @@ "description": "https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm1847", "additionalProperties": false, "properties": { - "U": { + "paramType": { "type": "string", "enum": [ "U" @@ -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)" } @@ -147,7 +147,7 @@ "description": "https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm1865", "additionalProperties": false, "properties": { - "J0": { + "paramType": { "type": "string", "enum": [ "J0" @@ -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)" } @@ -173,7 +173,7 @@ "description": "https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm1884", "additionalProperties": false, "properties": { - "V": { + "paramType": { "type": "string", "enum": [ "V" @@ -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)" } diff --git a/schema/3pse/file/applications/espresso/7.2/pw.x/system.json b/schema/3pse/file/applications/espresso/7.2/pw.x/system.json index 14851b8c2..3f77a7a2b 100644 --- a/schema/3pse/file/applications/espresso/7.2/pw.x/system.json +++ b/schema/3pse/file/applications/espresso/7.2/pw.x/system.json @@ -10,7 +10,16 @@ "celldm": { "type": "array", "items": { - "type": "number" + "type": "array", + "items": [ + { + "type": "integer", + "minimum": 1 + }, + { + "type": "number" + } + ] }, "minLength": 6, "maxLength": 6 @@ -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": { @@ -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 + }, + { "type": "number" } - } + ] + } }, "dmft": { @@ -383,7 +431,16 @@ "angle1": { "type": "array", "items": { - "type": "number" + "type": "array", + "items": [ + { + "type": "integer", + "minimum": 1 + }, + { + "type": "number" + } + ] }, "maxItems": 1, "minItems": 1, @@ -392,7 +449,16 @@ "angle2": { "type": "array", "items": { - "type": "number" + "type": "array", + "items": [ + { + "type": "integer", + "minimum": 1 + }, + { + "type": "number" + } + ] }, "maxItems": 1, "minItems": 1, @@ -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