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nomad-lab
nomad-meta-info
Commits
bb1672d2
Commit
bb1672d2
authored
Mar 15, 2016
by
Rosendo Valero Montero
Browse files
Separate sections for element labels and geometry
parent
777ae81b
Changes
1
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meta_info/nomad_meta_info/gaussian.nomadmetainfo.json
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bb1672d2
...
...
@@ -12,7 +12,7 @@
"name"
:
"gaussian_atom_label"
,
"shape"
:
[],
"superNames"
:
[
"gaussian_section_
geometry
"
"gaussian_section_
labels
"
]
},
{
"description"
:
"x coordinate for the atoms"
,
...
...
@@ -66,6 +66,13 @@
"settings_run"
,
"parallelization_info"
]
},
{
"description"
:
"section that contains charge, multiplicity and system element labels"
,
"kindStr"
:
"type_section"
,
"name"
:
"gaussian_section_labels"
,
"superNames"
:
[
"section_system_description"
]
},
{
"description"
:
"section that contains the Cartesian coordinates of the system"
,
"kindStr"
:
"type_section"
,
...
...
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