diff --git a/schema/3pse/file/applications/espresso/7.2/average.x.json b/schema/3pse/file/applications/espresso/7.2/average.x.json new file mode 100644 index 000000000..d599119cf --- /dev/null +++ b/schema/3pse/file/applications/espresso/7.2/average.x.json @@ -0,0 +1,64 @@ +{ + "$id": "3pse/file/applications/espresso/7.2/average.x", + "$schema": "http://json-schema.org/draft-04/schema#", + "title": "averagex schema", + "additionalProperties": false, + "description": "https://gitlab.com/QEF/q-e/blob/develop/PP/src/average.f90", + "properties": { + "nfile": { + "type": "integer", + "description": "the number of files containing the desired quantities" + }, + "file_params": { + "type": "array", + "items": { + "$ref": "#/definitions/file_params" + }, + "minItems": 1 + } + + }, + "required": [ + "nfile", + "file_params" + ], + "definitions": { + "file_params": { + "type": "object", + "properties": { + "filename": { + "type": "string", + "description": "the name of the n-th file" + }, + "weight": { + "type": "number", + "minimum": 0.0, + "description": "the weight w_n of the quantity read from n-th file" + }, + "npt": { + "type": "integer", + "minimum": 0, + "description": "the number of points for the final interpolation of the planar and macroscopic averages" + }, + "idir": { + "type": "integer", + "minimum": 1, + "maximum": 3, + "description": "Planar average is done in the plane orthogonal to direction `idir`, as defined for the crystal cell" + }, + "awin": { + "type": "number", + "minimum": 0.0, + "description": "the size of the window for macroscopic average (a.u.)" + } + }, + "required": [ + "filename", + "weight", + "npt", + "idir", + "awin" + ] + } + } +} diff --git a/schema/3pse/file/applications/espresso/7.2/bands.x.json b/schema/3pse/file/applications/espresso/7.2/bands.x.json new file mode 100644 index 000000000..5f27d069f --- /dev/null +++ b/schema/3pse/file/applications/espresso/7.2/bands.x.json @@ -0,0 +1,86 @@ +{ + "$id": "3pse/file/applications/espresso/7.2/bands.x", + "$schema": "http://json-schema.org/draft-04/schema#", + "title": "bandsx schema", + "additionalProperties": false, + "description": "https://www.quantum-espresso.org/Doc/INPUT_BANDS.html", + "properties": { + "prefix": { + "type": "string", + "default": "pwscf", + "description": "https://www.quantum-espresso.org/Doc/INPUT_BANDS.html#idm13" + }, + "outdir": { + "type": "string", + "description": "https://www.quantum-espresso.org/Doc/INPUT_BANDS.html#idm16" + }, + "filband": { + "type": "string", + "default": "bands.out", + "description": "https://www.quantum-espresso.org/Doc/INPUT_BANDS.html#idm19" + }, + "spin_component": { + "type": "integer", + "minimum": 1, + "maximum": 2, + "description": "https://www.quantum-espresso.org/Doc/INPUT_BANDS.html#idm22" + }, + "lsigma": { + "type": "array", + "items": { + "type": "boolean", + "minItems": 3 + }, + "description": "https://www.quantum-espresso.org/Doc/INPUT_BANDS.html#idm24" + }, + "lp": { + "type": "boolean", + "default": false, + "description": "https://www.quantum-espresso.org/Doc/INPUT_BANDS.html#idm26" + }, + "filp": { + "type": "string", + "default": "p_avg.dat", + "description": "https://www.quantum-espresso.org/Doc/INPUT_BANDS.html#idm30" + }, + "lsym": { + "type": "boolean", + "default": true, + "description": "https://www.quantum-espresso.org/Doc/INPUT_BANDS.html#idm34" + }, + "no_overlap": { + "type": "boolean", + "default": true, + "description": "https://www.quantum-espresso.org/Doc/INPUT_BANDS.html#idm37" + }, + "plot_2d": { + "type": "boolean", + "default": false, + "description": "https://www.quantum-espresso.org/Doc/INPUT_BANDS.html#idm41" + }, + "firstk": { + "type": "integer", + "minimum": 0, + "description": "https://www.quantum-espresso.org/Doc/INPUT_BANDS.html#idm46" + }, + "lastk": { + "type": "integer", + "minimum": 0, + "description": "https://www.quantum-espresso.org/Doc/INPUT_BANDS.html#idm47" + } + }, + "required": [ + "prefix", + "outdir", + "filband", + "spin_component", + "lsigma", + "lp", + "filp", + "lsym", + "no_overlap", + "plot_2d", + "firstk", + "lastk" + ] +} diff --git a/schema/3pse/file/applications/espresso/7.2/dos.x.json b/schema/3pse/file/applications/espresso/7.2/dos.x.json new file mode 100644 index 000000000..a743fcb3b --- /dev/null +++ b/schema/3pse/file/applications/espresso/7.2/dos.x.json @@ -0,0 +1,52 @@ +{ + "$id": "3pse/file/applications/espresso/7.2/dos.x", + "$schema": "http://json-schema.org/draft-04/schema#", + "title": "dosx schema", + "additionalProperties": false, + "description": "https://www.quantum-espresso.org/Doc/INPUT_DOS.html", + "properties": { + "dos": { + "type": "object", + "properties": { + "prefix": { + "type": "string", + "default": "pwscf" + }, + "outdir": { + "type": "string" + }, + "bz_sum": { + "type": "string", + "enum": ["smearing", "tetrahedra", "tetrahedra_lin", "tetrahedra_opt"], + "default": "smearing" + }, + "ngauss": { + "type": "integer", + "enum": [0, 1, -1, -99] + }, + "degauss": { + "type": "number" + }, + "Emin": { + "type": "number" + }, + "Emax": { + "type": "number" + }, + "DeltaE": { + "type": "number" + }, + "fildos": { + "type": "string" + } + }, + "required": [ + "DeltaE" + ] + } + + }, + "required": [ + "dos" + ] +} diff --git a/schema/3pse/file/applications/espresso/7.2/pw.x.json b/schema/3pse/file/applications/espresso/7.2/pw.x.json index 79fe4df9b..383201cd8 100644 --- a/schema/3pse/file/applications/espresso/7.2/pw.x.json +++ b/schema/3pse/file/applications/espresso/7.2/pw.x.json @@ -1,7 +1,7 @@ { "$id": "3pse/file/applications/espresso/7.2/pw.x", "$schema": "http://json-schema.org/draft-04/schema#", - "title": "pwx main schema", + "title": "pwx schema", "additionalProperties": false, "properties": { "control": {