Commit b10de6d4 authored by Markus Scheidgen's avatar Markus Scheidgen
Browse files

Only use total_energy and calculations as calculations metrics.

parent 2f7db1a7
Pipeline #53904 passed with stages
in 20 minutes and 57 seconds
......@@ -28,11 +28,6 @@ from nomad import utils, config
from .base import CalcWithMetadata, DomainQuantity, Domain, get_optional_backend_value
calculations_sections = [
'section_single_configuration_calculation',
'section_k_band',
'section_eigenvalues']
xc_treatments = {
'gga': 'GGA',
'hf_': 'HF',
......@@ -89,7 +84,6 @@ class DFTCalcWithMetadata(CalcWithMetadata):
self.code_version: str = None
self.n_geometries = 0
self.n_single_configuration_calculations = 0
self.n_calculations = 0
self.n_total_energies = 0
self.n_quantities = 0
......@@ -152,7 +146,6 @@ 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)
......@@ -167,11 +160,8 @@ class DFTCalcWithMetadata(CalcWithMetadata):
geometries.add(value)
elif event == ParserEvent.open_section:
if meta_info in calculations_sections:
n_calculations += 1
if meta_info == 'section_single_configuration_calculation':
n_single_configuration_calculations += 1
n_calculations += 1
if meta_info == 'section_system':
n_geometries += 1
......@@ -181,7 +171,6 @@ 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
......@@ -227,13 +216,9 @@ Domain('DFT', DFTCalcWithMetadata, quantities=dict(
metric=('total_energies', 'sum'),
elastic_mapping=Integer()),
n_calculations=DomainQuantity(
'Number of calculations (single configuration, k band, and eigenvalues)',
'Number of single configuration calculation sections',
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'),
......
Markdown is supported
0% or .
You are about to add 0 people to the discussion. Proceed with caution.
Finish editing this message first!
Please register or to comment