Comments (8)
mfherbst
commented on August 17, 2024
That's not a bad idea. I thought about it before and wanted to leave it until we see more clearly how we need it.
One advantage would be that it would be easier to hide some pymatgen details for things such as doubling the unit cell for supercell sampling, which is definitely something we'll be using a lot more in the future.
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antoine-levitt
commented on August 17, 2024
- generalize Species to AbstractSpecies, with subtypes (coulomb, psp, ...)
- have a species (Vector of pairs (spec, pos)) field in Model
- make the functions that currently take
composition...read from that field - move the computation of number of electrons to Model (overwritable with a kwarg)
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antoine-levitt
commented on August 17, 2024
Why Species and not Atom, btw?
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antoine-levitt
commented on August 17, 2024
The reason I'm asking is because with Atom I can figure out what its plural is :D
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mfherbst
commented on August 17, 2024
Because in coarse-graining methods the entities of the unit cell might not be atoms, but more generic species :P
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mfherbst
commented on August 17, 2024
Plural is boring: species as well ... see wiktionary
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antoine-levitt
commented on August 17, 2024
Yeah but species::Vector{Species} is weird.
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mfherbst
commented on August 17, 2024
Agreed ... I don't have a better idea at the moment however. I'm also not in favour if "atoms" to be fair.
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Related Issues (20)
- Stresses need an unreasonable amount of memory and runtime
- Space group numbers and symmetries
- Fix phase when possible HOT 2
- Make sure guess_density returns something with correct total charge
- Include `Manifest.toml` in the repo? HOT 2
- Use BenchmarkCI to automatically detect major runtime regressions HOT 3
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- Change of dimension in last kpoint when using non-converging scf HOT 4
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