extend network former/network modifier

[ltalirz]

The current list of network formers / modifiers is quite minimalistic

amorphouspy/amorphouspy/src/amorphouspy/workflows/structural_analysis.py

Lines 174 to 175 in 7a02373

	glass_formers = {"Si", "B", "P", "Ge", "Al", "Ti", "Zr"}
	glass_modifiers = {"Li", "Na", "K", "Rb", "Cs", "Mg", "Ca", "Sr", "Ba", "Zn", "Pb"}

1. Do we need a third "intermediate" category?
   Alternatively, the categorization we display for a given calculation (such as for Al) could depend on the bonding environment found in the structure
2. Can we extend this to the rest of the periodic table (until Rn, number 86)? It's ok to leave certain elements explicitly unclassified, if we think it is not possible (see above), but let's at least consider all the elements up to this point.

[Atilaac]

We cannot add oxides there at random. Those are the most agreed-upon oxides that are formers and modifiers.

For the case of Al, Ti, and Zr, I added them to formers instead of intermediates on purpose because theor role is usually a former role rather then, thus treated as intermediates.

Let me extend this later and keep this issue open.

[ltalirz]

Btw, this logic designates every element that is not listed above as a network former, which can be quite confusing ;-)

amorphouspy/amorphouspy/src/amorphouspy/workflows/structural_analysis.py

Lines 181 to 191 in 7a02373

	for z in unique_z:
	symbol = type_map[z]
	if symbol == "O":
	oxygen_present = True
	elif symbol in glass_formers:
	network_formers.add(symbol)
	elif symbol in glass_modifiers:
	modifiers.add(symbol)
	else:
	network_formers.add(symbol)

[Atilaac]

Good catch, I will fix it as well. Thanks

[ltalirz]

Hey @Atilaac, in case you still have capacity for prioritization - this issue would actually have high priority for us (in order not to show obviously incorrect things in the visualization page)