Commit 2f7db1a7 authored by Markus Scheidgen's avatar Markus Scheidgen
Browse files

Added even metrics about "total energies" to the index.

parent bb0e5ee9
Pipeline #53903 failed with stages
in 3 minutes and 56 seconds
......@@ -88,9 +88,10 @@ class DFTCalcWithMetadata(CalcWithMetadata):
self.code_name: str = None
self.code_version: str = None
self.n_total_energies = 0
self.n_geometries = 0
self.n_single_configuration_calculations = 0
self.n_calculations = 0
self.n_total_energies = 0
self.n_quantities = 0
self.quantities = []
self.geometries = []
......@@ -151,6 +152,7 @@ class DFTCalcWithMetadata(CalcWithMetadata):
n_calculations = 0
n_total_energies = 0
n_geometries = 0
n_single_configuration_calculations = 0
for meta_info, event, value in backend._delegate.results.traverse():
quantities.add(meta_info)
......@@ -168,6 +170,9 @@ class DFTCalcWithMetadata(CalcWithMetadata):
if meta_info in calculations_sections:
n_calculations += 1
if meta_info == 'section_single_configuration_calculation':
n_single_configuration_calculations += 1
if meta_info == 'section_system':
n_geometries += 1
......@@ -176,6 +181,7 @@ class DFTCalcWithMetadata(CalcWithMetadata):
self.n_quantities = n_quantities
self.n_calculations = n_calculations
self.n_total_energies = n_total_energies
self.n_single_configuration_calculations = n_single_configuration_calculations
self.n_geometries = n_geometries
......@@ -224,6 +230,10 @@ Domain('DFT', DFTCalcWithMetadata, quantities=dict(
'Number of calculations (single configuration, k band, and eigenvalues)',
metric=('calculations', 'sum'),
elastic_mapping=Integer()),
n_single_configuration_calculations=DomainQuantity(
'Number of single configuration calculations',
metric=('single_configuration_calculations', 'sum'),
elastic_mapping=Integer()),
n_quantities=DomainQuantity(
'Number of overall parsed quantities',
metric=('parsed_quantities', 'sum'),
......
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