Commit f1b7735d authored by Franz Knuth's avatar Franz Knuth
Browse files

common: extended metadata to convergence of geometry optimizations

fhi_aims: extended metadata to convergence of geometry optimizations
parent eb895902
...@@ -952,6 +952,14 @@ ...@@ -952,6 +952,14 @@
"superNames": [ "superNames": [
"error_estimate_partial" "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.", "description": "Assignent, for each section_basis_set, of a basis set (as given in section_basis_set_atom_centered) to an atom.",
"dtypeStr": "r", "dtypeStr": "r",
...@@ -1351,14 +1359,6 @@ ...@@ -1351,14 +1359,6 @@
"superNames": [ "superNames": [
"section_run" "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", "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", "dtypeStr": "D",
......
...@@ -539,6 +539,14 @@ ...@@ -539,6 +539,14 @@
"section_system_description" "section_system_description"
], ],
"units": "m" "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": "-", "description": "-",
"dtypeStr": "C", "dtypeStr": "C",
...@@ -604,14 +612,6 @@ ...@@ -604,14 +612,6 @@
"superNames": [ "superNames": [
"section_run" "section_run"
] ]
}, {
"description": "Determines whether a run is converged.",
"dtypeStr": "C",
"name": "fhi_aims_run_converged",
"shape": [],
"superNames": [
"section_run"
]
}, { }, {
"description": "-", "description": "-",
"dtypeStr": "C", "dtypeStr": "C",
...@@ -704,7 +704,7 @@ ...@@ -704,7 +704,7 @@
"name": "fhi_aims_single_configuration_calculation_converged", "name": "fhi_aims_single_configuration_calculation_converged",
"shape": [], "shape": [],
"superNames": [ "superNames": [
"section_single_configuration_calculation" "section_scf_iteration"
] ]
}] }]
} }
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