Elemental Composition in Results
For many experimental applications and apps, we need to have a place in results
to store the elemental composition of a sample or a material.
My proposal would be to have it under results.material
and under each system in results.material.topology
.
The section would have the following form, which is adapted from the one in our eln System
base class that @hnaesstroem designed:
class ElementalComposition(MSection):
'''A section for describing the elemental composition of a system, i.e. the element
and its atomic fraction.
'''
m_def = Section(label_quantity='element')
element = Quantity(
type=MEnum(chemical_symbols[1:]),
description='''
The symbol of the element, e.g. 'Pb'.
''')
atomic_fraction = Quantity(
type=np.float64,
description='''
The atomic fraction of the element in the system it is contained within.
Per definition a positive value less than or equal to 1.
'''
)
This will allow us to search these values, use these in search widgets like the Scatter Plot once #1325 (closed) gets fixed, and build new widgets like ternary plot diagrams (important for #1296).
We will also update the Formula normalizer to populate this automatically from the formulas so that upon reprocessing the entries everything gets populated too.
@lucamghi, @himanel1 and Team C (@jrudz, @pizarroj and @ndaelman). Please do let us know as soon as possible if you have any objections to this. We would need this to be implemented with high priority for several upcoming presentations and use cases.