From 509cb0f49d68b85c6ad618c7818407670e7626f9 Mon Sep 17 00:00:00 2001 From: Julia Schumann Date: Thu, 19 Dec 2024 10:13:20 +0100 Subject: [PATCH] fix haber reactant for results; remove description (changed in basesection) --- .../schema_packages/catalysis.py | 20 +------------------ 1 file changed, 1 insertion(+), 19 deletions(-) diff --git a/src/nomad_catalysis/schema_packages/catalysis.py b/src/nomad_catalysis/schema_packages/catalysis.py index 543ed24..f015c41 100644 --- a/src/nomad_catalysis/schema_packages/catalysis.py +++ b/src/nomad_catalysis/schema_packages/catalysis.py @@ -373,15 +373,6 @@ class CatalystSample(CompositeSystem, Schema): links=['https://w3id.org/nfdi4cat/voc4cat_0000016'], ) - description = Quantity( - type=str, - shape=[], - description=""" - A description of the catalyst sample. - """, - a_eln=dict(component='RichTextEditQuantity', props=dict(height=200)), - ) - def populate_results(self, archive: 'EntryArchive', logger) -> None: """ This function copies the catalyst sample information specified in the dictionary @@ -1269,15 +1260,6 @@ class CatalyticReactionCore(Measurement): a_eln=dict(component='EnumEditQuantity'), ) - description = Quantity( - type=str, - shape=[], - description=""" - A description of the catalyst sample. - """, - a_eln=dict(component='RichTextEditQuantity', props=dict(height=200)), - ) - class CatalyticReactionData(PlotSection, MeasurementResult): temperature = Quantity( @@ -2306,7 +2288,7 @@ def reduce_haber_data(self, archive: 'EntryArchive', logger: 'BoundLogger') -> N ) # archive.results.properties.catalytic.reaction.rate = [h2_rate] - react = Reactant(name='ammonia', conversion=Convs, fraction_in=NH3concs) + react = Reactant(name='ammonia', conversion=Convs, mole_fraction_in=NH3concs) return react