added specific parsing for Clathrates

parent 27185b3c
......@@ -569,6 +569,24 @@
"section_single_configuration_calculation"
],
"units": "J"
},{
"description": "dummy metadata for debuging purposes",
"dtypeStr": "i",
"name": "x_exciting_dummy",
"repeats": true,
"shape": [],
"superNames": [
"section_method"
]
},{
"description": "dummy metadata for debuging purposes",
"dtypeStr": "C",
"name": "x_exciting_dummy2",
"repeats": true,
"shape": [],
"superNames": [
"section_run"
]
}, {
"description": "labels of atom",
"dtypeStr": "C",
......@@ -614,6 +632,34 @@
"superNames": [
"x_exciting_section_atoms_group"
]
}, {
"description": "Labels of the atoms in the clathrates.",
"dtypeStr": "C",
"name": "x_exciting_clathrates_atom_labels",
"shape": [
"number_of_atoms"
],
"superNames": [
"section_system"
]
}, {
"description": "Ordered list of the atoms coordinates in the clathrates.",
"dtypeStr": "f",
"name": "x_exciting_clathrates_atom_coordinates",
"shape": [
"number_of_atoms",3
],
"superNames": [
"section_system"
]
}, {
"description": "It indicates whether the system is a clathrate.",
"dtypeStr": "b",
"name": "x_exciting_clathrates",
"shape": [],
"superNames": [
"section_system"
]
}, {
"description": "x component of the force acting on the atom",
"dtypeStr": "f",
......@@ -645,6 +691,14 @@
],
"units": "N"
},{
"description": "If the volume optimization is performed.",
"dtypeStr": "b",
"name": "x_exciting_volume_optimization",
"shape": [],
"superNames": [
"section_method"
]
}, {
"description": "x component of atomic position",
"dtypeStr": "f",
"name": "x_exciting_geometry_atom_positions_x",
......
Markdown is supported
0% or
You are about to add 0 people to the discussion. Proceed with caution.
Finish editing this message first!
Please register or to comment