Refactor Substance Base Section
We need to do the following changes in nomad.datamodel.metainfo.basesections
-
Separate out Substance
properties to aSubstanceSection
class (done in e88365df) -
Move system
property fromComponent
to newSystemComponent
class (done in 925b5f72) -
Create SubstanceComponent
class with sub section property to nestSubstanceSection
(done in 6a9e30a0) -
Add mass_fraction
property inComponent
(done in 5fdbe56f) -
Modify Ensemble
normalizer to use new sub section and property inSubstanceComponent
(done in 5a1385d8) -
Separate out CASSubstance
properties to aCASSubstanceSection
(done in 5a1385d8) -
Add substance information toWait for @himanel1result.material.topologies
-
Add PubChemSubstanceSection
class with API call to pub chem (done in 36c66039) -
Add PubChemSubstance(PubChemSubstanceSection)
class (done in a208d936) -
Add PubChemSubstanceComponent
(done in d67528a0)
Edited by Hampus Naesstroem