Skip to content

feat:SOF-7065: average, bands, and dos schemas #273

New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Open
wants to merge 1 commit into
base: feat/SOF-6973
Choose a base branch
from
Open

feat:SOF-7065: average, bands, and dos schemas #273

Show file tree
Hide file tree
Changes from all commits
Commits
Show all changes
1 commit
Select commit
File filter

Filter by extension

Filter by extension
Conversations
Failed to load comments.
Loading
Jump to
Jump to file
Failed to load files.
Loading
Diff view
Diff view
64 changes: 64 additions & 0 deletions schema/3pse/file/applications/espresso/7.2/average.x.json
View file
Open in desktop
Original file line number Diff line number Diff line change
@@ -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"
]
}
}
}
86 changes: 86 additions & 0 deletions schema/3pse/file/applications/espresso/7.2/bands.x.json
View file
Open in desktop
Original file line number Diff line number Diff line change
@@ -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"
]
}
52 changes: 52 additions & 0 deletions schema/3pse/file/applications/espresso/7.2/dos.x.json
View file
Open in desktop
Original file line number Diff line number Diff line change
@@ -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"
]
}
2 changes: 1 addition & 1 deletion schema/3pse/file/applications/espresso/7.2/pw.x.json
View file
Open in desktop
Original file line number Diff line number Diff line change
@@ -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": {
Expand Down