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Georgi Krastev
nomad-meta-info
Commits
8754b869
Commit
8754b869
authored
Jan 24, 2017
by
Mohamed, Fawzi Roberto (fawzi)
Browse files
fixing orca meta info (positions in m, duplicated energy_total_scf
parent
eb432f68
Changes
1
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Inline
Side-by-side
meta_info/nomad_meta_info/orca.nomadmetainfo.json
View file @
8754b869
...
...
@@ -84,7 +84,8 @@
"shape"
:
[],
"superNames"
:
[
"x_orca_final_geometry"
]
],
"units"
:
"m"
},
{
"description"
:
"-"
,
"dtypeStr"
:
"f"
,
...
...
@@ -94,7 +95,7 @@
"superNames"
:
[
"x_orca_atom_positions"
],
"units"
:
"
angstro
m"
"units"
:
"m"
},
{
"description"
:
"-"
,
"dtypeStr"
:
"f"
,
...
...
@@ -103,7 +104,8 @@
"shape"
:
[],
"superNames"
:
[
"x_orca_final_geometry"
]
],
"units"
:
"m"
},
{
"description"
:
"-"
,
"dtypeStr"
:
"f"
,
...
...
@@ -113,7 +115,7 @@
"superNames"
:
[
"x_orca_atom_positions"
],
"units"
:
"
angstro
m"
"units"
:
"m"
},
{
"description"
:
"-"
,
"dtypeStr"
:
"f"
,
...
...
@@ -122,7 +124,8 @@
"shape"
:
[],
"superNames"
:
[
"x_orca_final_geometry"
]
],
"units"
:
"m"
},
{
"description"
:
"-"
,
"dtypeStr"
:
"f"
,
...
...
@@ -132,7 +135,7 @@
"superNames"
:
[
"x_orca_atom_positions"
],
"units"
:
"
angstro
m"
"units"
:
"m"
},
{
"description"
:
"positions of an atom"
,
"kindStr"
:
"type_section"
,
...
...
@@ -140,13 +143,6 @@
"superNames"
:
[
"section_system"
]
},
{
"description"
:
"XC functional"
,
"kindStr"
:
"type_section"
,
"name"
:
"x_orca_section_functionals"
,
"superNames"
:
[
"section_method"
]
},
{
"description"
:
"-"
,
"dtypeStr"
:
"C"
,
...
...
@@ -552,15 +548,6 @@
"superNames"
:
[
"section_single_configuration_calculation"
]
},
{
"description"
:
"-"
,
"dtypeStr"
:
"C"
,
"name"
:
"x_orca_XC_functional_type"
,
"repeats"
:
true
,
"shape"
:
[],
"superNames"
:
[
"section_method"
]
},
{
"description"
:
"-"
,
"dtypeStr"
:
"f"
,
...
...
@@ -889,7 +876,8 @@
"name"
:
"x_orca_last_energy_change"
,
"repeats"
:
true
,
"shape"
:
[],
"superNames"
:
[
"section_scf_iteration"
"superNames"
:
[
"section_scf_iteration"
]
},
{
"description"
:
"-"
,
...
...
@@ -1585,13 +1573,11 @@
"section_method"
]
},
{
"description"
:
"-"
,
"dtypeStr"
:
"f"
,
"name"
:
"energy_total_scf_iteration"
,
"repeats"
:
true
,
"shape"
:
[],
"description"
:
"XC functional"
,
"kindStr"
:
"type_section"
,
"name"
:
"x_orca_section_functionals"
,
"superNames"
:
[
"section_
scf_iteration
"
"section_
method
"
]
},
{
"description"
:
"-"
,
...
...
@@ -1854,6 +1840,15 @@
"superNames"
:
[
"section_single_configuration_calculation"
]
},
{
"description"
:
"-"
,
"dtypeStr"
:
"C"
,
"name"
:
"x_orca_XC_functional_type"
,
"repeats"
:
true
,
"shape"
:
[],
"superNames"
:
[
"section_method"
]
},
{
"description"
:
"-"
,
"dtypeStr"
:
"f"
,
...
...
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