...@@ -1008,7 +1008,7 @@ ...@@ -1008,7 +1008,7 @@
"repeats": true, "repeats": true,
"shape": [], "shape": [],
"superNames": [ "superNames": [
"section_system" "x_exciting_section_atoms_group"
] ]
}, { }, {
"description": "muffin-tin radius", "description": "muffin-tin radius",
...@@ -1017,7 +1017,7 @@ ...@@ -1017,7 +1017,7 @@
"repeats": true, "repeats": true,
"shape": [], "shape": [],
"superNames": [ "superNames": [
"section_system" "x_exciting_section_atoms_group"
], ],
"units": "m" "units": "m"
}, { }, {
......
...@@ -7,6 +7,15 @@ ...@@ -7,6 +7,15 @@
"relativePath": "meta_types.nomadmetainfo.json" "relativePath": "meta_types.nomadmetainfo.json"
}], }],
"metaInfos": [ "metaInfos": [
{
"description": "Extra SCF without electronic history at the end of relaxation. Triggered in magnetic simulations when relax converges to non-magnetic solution",
"name": "x_qe_extra_SCF",
"dtypeStr": "b",
"shape": [],
"superNames": [
"section_single_configuration_calculation"
]
},
{ {
"description": "Name of program from Quantum Espresso suite", "description": "Name of program from Quantum Espresso suite",
"name": "x_qe_program_name", "name": "x_qe_program_name",
......
...@@ -79,5 +79,38 @@ ...@@ -79,5 +79,38 @@
"superNames": [ "superNames": [
"x_vasp_incar_param" "x_vasp_incar_param"
] ]
}] }, {
"description": "Boolean array to eiter allow or forbid coordinate modifications during relaxation",
"dtypeStr": "b",
"name": "x_vasp_selective_dynamics",
"shape": ["number_of_atoms", 3],
"superNames": [
"section_system"
]
}, {
"description": "Rows of 5 elements. First the weight (symmetry degeneration), then the four corner points of each tetrahedron.",
"dtypeStr": "i",
"name": "x_vasp_tetrahedrons_list",
"shape": ["N", 5],
"superNames": [
"x_vasp_incar_param"
]
}, {
"description": "Volume weight of a single tetrahedron (all tetra's must have the same volume)",
"dtypeStr": "f",
"name": "x_vasp_tetrahedron_volume",
"shape": [1],
"superNames": [
"x_vasp_incar_param"
]
}, {
"description": "Nose thermostat output",
"dtypeStr": "f",
"name": "x_vasp_nose_thermostat",
"shape": [4],
"superNames": [
"x_vasp_incar_param"
]
}
]
} }