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nomad-lab
nomad-meta-info
Commits
178a76ed
Commit
178a76ed
authored
Feb 25, 2020
by
temok-mx
Browse files
nomad-lab/parser-vasp#2. New metainfo for tetrahedron and nose
parent
6344ef20
Changes
1
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meta_info/nomad_meta_info/vasp.nomadmetainfo.json
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178a76ed
...
...
@@ -87,5 +87,30 @@
"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"
]
}
]
}
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