diff --git a/src/nomad_catalysis/apps/heterogeneous_catalysis_app.py b/src/nomad_catalysis/apps/heterogeneous_catalysis_app.py index 130ee5d..973732e 100644 --- a/src/nomad_catalysis/apps/heterogeneous_catalysis_app.py +++ b/src/nomad_catalysis/apps/heterogeneous_catalysis_app.py @@ -65,117 +65,142 @@ published: {label: Access} search_quantities: include: - - '*#nomad_catalysis.schema_packages.catalysis.CatalystSample' + - '*#nomad_catalysis.schema_packages.catalysis.Cat*' menu: items: - type: menu - title: Material - - title: Heterogeneous Catalysis - type: menu - - title: Reactions - type: menu + title: Heterogeneous Catalysis + - type: menu + title: Catalyst Materials + indentation: 1 + - type: menu + title: Elements / Formula + indentation: 2 + size: xxl + items: + - type: periodic_table + search_quantity: results.material.elements + - type: terms + search_quantity: results.material.chemical_formula_hill + width: 6 + options: 0 + - type: terms + search_quantity: results.material.chemical_formula_iupac + width: 6 + options: 0 + - type: terms + search_quantity: results.material.chemical_formula_reduced + width: 6 + options: 0 + - search_quantity: results.material.chemical_formula_anonymous + type: terms + width: 6 + options: 0 + - type: histogram + x: + search_quantity: results.material.n_elements + - type: menu + title: Catalyst Properties + indentation: 2 + size: md + items: + - search_quantity: results.properties.catalytic.catalyst.catalyst_type + type: terms + - search_quantity: results.properties.catalytic.catalyst.preparation_method + type: terms + - search_quantity: results.properties.catalytic.catalyst.catalyst_name + type: terms + - type: terms + search_quantity: data.form#nomad_catalysis.schema_packages.catalysis.CatalystSample + - search_quantity: results.properties.catalytic.catalyst.characterization_methods + type: terms + - type: histogram + x: + search_quantity: results.properties.catalytic.catalyst.surface_area + autorange: false + - type: menu + title: Reactions size: md indentation: 1 - # items: - # - search_quantity: data.catalyst_type#nomad_catalysis.schema_packages.catalysis.CatalystSample - # type: terms - # menu: - # items: - # - type: menu - # title: Material - # - type: menu - # title: Elements / Formula - # indentation: 1 - # size: xxl - # items: - # - type: periodic_table - # search_quantity: results.material.elements - # - type: terms - # search_quantity: results.material.chemical_formula_hill - # width: 6 - # options: 0 - # - type: terms - # search_quantity: results.material.chemical_formula_iupac - # width: 6 - # options: 0 - # - type: terms - # search_quantity: results.material.chemical_formula_reduced - # width: 6 - # options: 0 - # - search_quantity: results.material.chemical_formula_anonymous - # type: terms - # width: 6 - # options: 0 - # - type: histogram - # x: - # search_quantity: results.material.n_elements - # - type: menu - # title: Heterogeneous Catalysis - # - type: menu - # title: Reactions - # size: md - # indentation: 1 - # items: - # - search_quantity: data.reaction_type#nomad_catalysis.schema_packages.catalysis.CatalyticReaction - # type: terms - # - search_quantity: results.properties.catalytic.reaction.name - # type: terms - # - type: nested_object - # path: results.properties.catalytic.reaction.reactants - # items: - # - search_quantity: results.properties.catalytic.reaction.reactants.name - # type: terms - # - type: histogram - # x: - # search_quantity: results.properties.catalytic.reaction.reactants.conversion - # - type: histogram - # x: - # search_quantity: results.properties.catalytic.reaction.reactants.gas_concentration_in - # - type: histogram - # x: - # search_quantity: results.properties.catalytic.reaction.reactants.gas_concentration_out - # - type: nested_object - # path: results.properties.catalytic.reaction.products - # items: - # - search_quantity: results.properties.catalytic.reaction.products.name - # type: terms - # - type: histogram - # x: - # search_quantity: results.properties.catalytic.reaction.products.selectivity - # - type: histogram - # x: - # search_quantity: results.properties.catalytic.reaction.products.gas_concentration_out - # - type: histogram - # x: - # search_quantity: results.properties.catalytic.reaction.reaction_conditions.temperature - # # - type: histogram - # # x: - # # search_quantity: data.reaction_conditions.set_total_flow_rate.#nomad_catalysis.schema_packages.catalysis.CatalyticReaction - # - type: menu - # title: Catalysts - # indentation: 1 - # size: md - # items: - # - search_quantity: results.properties.catalytic.catalyst.catalyst_type - # type: terms - # - search_quantity: results.properties.catalytic.catalyst.preparation_method - # type: terms - # - search_quantity: results.properties.catalytic.catalyst.catalyst_name - # type: terms - # - search_quantity: results.properties.catalytic.catalyst.characterization_methods - # type: terms - # - type: histogram - # x: - # search_quantity: results.properties.catalytic.catalyst.surface_area - # autorange: false - # eln: - # label: Electronic Lab Notebook + items: + - search_quantity: data.reaction_type#nomad_catalysis.schema_packages.catalysis.CatalyticReaction + type: terms + - search_quantity: results.properties.catalytic.reaction.name + type: terms + - type: menu + title: Reactants + #path: results.properties.catalytic.reaction.reactants + indentation: 2 + size: md + items: + - search_quantity: results.properties.catalytic.reaction.reactants.name + type: terms + - type: histogram + x: + search_quantity: results.properties.catalytic.reaction.reactants.conversion + - type: histogram + x: + search_quantity: results.properties.catalytic.reaction.reactants.gas_concentration_in + - type: histogram + x: + search_quantity: results.properties.catalytic.reaction.reactants.gas_concentration_out + - type: menu + title: Products + # path: results.properties.catalytic.reaction.products + indentation: 2 + size: md + items: + - search_quantity: results.properties.catalytic.reaction.products.name + type: terms + - type: histogram + x: + search_quantity: results.properties.catalytic.reaction.products.selectivity + - type: histogram + x: + search_quantity: results.properties.catalytic.reaction.products.gas_concentration_out + - type: menu + title: Reaction Conditions + indentation: 2 + size: md + items: + - type: histogram + x: + search_quantity: results.properties.catalytic.reaction.reaction_conditions.temperature + - type: histogram + x: + search_quantity: results.properties.catalytic.reaction.reaction_conditions.pressure + unit: 'bar' + - type: histogram + x: + search_quantity: results.properties.catalytic.reaction.reaction_conditions.weight_hourly_space_velocity + - type: menu + title: Author / Dataset + size: md + items: + - search_quantity: authors.name + type: terms + - type: histogram + x: + search_quantity: upload_create_time + - type: terms + search_quantity: datasets.dataset_name + - type: menu + title: Electronic Lab Notebook + size: md + items: + - search_quantity: results.eln.sections + type: terms + - search_quantity: results.eln.methods + type: terms + - search_quantity: results.eln.tags + type: terms + - search_quantity: results.eln.instruments + type: terms + - search_quantity: results.eln.lab_ids + type: terms # custom_quantities: # label: User Defined Quantities # size: l - # author: - # label: Author / Origin / Dataset - # size: m # metadata: # label: Visibility / IDs / Schema # optimade: