From f1b7735d24885927426ae763d0d0d60f5fcda529 Mon Sep 17 00:00:00 2001
From: Franz Knuth <knuth@fhi-berlin.mpg.de>
Date: Fri, 29 Jan 2016 15:26:18 +0100
Subject: [PATCH] common: extended metadata to convergence of geometry
optimizations fhi_aims: extended metadata to convergence of geometry
optimizations
---
.../nomad_meta_info/common.nomadmetainfo.json | 16 ++++++++--------
.../fhi_aims.nomadmetainfo.json | 18 +++++++++---------
2 files changed, 17 insertions(+), 17 deletions(-)
diff --git a/meta_info/nomad_meta_info/common.nomadmetainfo.json b/meta_info/nomad_meta_info/common.nomadmetainfo.json
index b9803a6..3e5efdf 100644
--- a/meta_info/nomad_meta_info/common.nomadmetainfo.json
+++ b/meta_info/nomad_meta_info/common.nomadmetainfo.json
@@ -952,6 +952,14 @@
"superNames": [
"error_estimate_partial"
]
+ }, {
+ "description": "Determines whether a geometry optimization is converged.",
+ "dtypeStr": "b",
+ "name": "geometry_optimization_converged",
+ "shape": [],
+ "superNames": [
+ "section_run"
+ ]
}, {
"description": "Assignent, for each section_basis_set, of a basis set (as given in section_basis_set_atom_centered) to an atom.",
"dtypeStr": "r",
@@ -1351,14 +1359,6 @@
"superNames": [
"section_run"
]
- }, {
- "description": "Determines whether a run is converged.",
- "dtypeStr": "b",
- "name": "run_converged",
- "shape": [],
- "superNames": [
- "section_run"
- ]
}, {
"description": "Hosts that did run this simulation, this is a mapping, host->json value that might give extra program dependent information on how that host is used",
"dtypeStr": "D",
diff --git a/meta_info/nomad_meta_info/fhi_aims.nomadmetainfo.json b/meta_info/nomad_meta_info/fhi_aims.nomadmetainfo.json
index 111ffc5..3e52ba0 100644
--- a/meta_info/nomad_meta_info/fhi_aims.nomadmetainfo.json
+++ b/meta_info/nomad_meta_info/fhi_aims.nomadmetainfo.json
@@ -539,6 +539,14 @@
"section_system_description"
],
"units": "m"
+ }, {
+ "description": "Determines whether a geoemtry optimization is converged.",
+ "dtypeStr": "C",
+ "name": "fhi_aims_geometry_optimization_converged",
+ "shape": [],
+ "superNames": [
+ "section_single_configuration_calculation"
+ ]
}, {
"description": "-",
"dtypeStr": "C",
@@ -604,14 +612,6 @@
"superNames": [
"section_run"
]
- }, {
- "description": "Determines whether a run is converged.",
- "dtypeStr": "C",
- "name": "fhi_aims_run_converged",
- "shape": [],
- "superNames": [
- "section_run"
- ]
}, {
"description": "-",
"dtypeStr": "C",
@@ -704,7 +704,7 @@
"name": "fhi_aims_single_configuration_calculation_converged",
"shape": [],
"superNames": [
- "section_single_configuration_calculation"
+ "section_scf_iteration"
]
}]
}
--
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