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nomad-lab
nomad-meta-info
Commits
c821748e
Commit
c821748e
authored
May 22, 2018
by
Pardini, Lorenzo (lopa)
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added specific parsing for Clathrates
parent
27185b3c
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55 additions
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+55
-1
meta_info/nomad_meta_info/exciting.nomadmetainfo.json
meta_info/nomad_meta_info/exciting.nomadmetainfo.json
+55
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meta_info/nomad_meta_info/exciting.nomadmetainfo.json
View file @
c821748e
...
...
@@ -569,7 +569,25 @@
"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"
,
"name"
:
"x_exciting_geometry_atom_labels"
,
...
...
@@ -615,6 +633,34 @@
"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"
,
"name"
:
"x_exciting_geometry_atom_forces_x"
,
...
...
@@ -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"
,
...
...
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