Comments (8)
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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- 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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Why Species
and not Atom
, btw?
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The reason I'm asking is because with Atom
I can figure out what its plural is :D
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Because in coarse-graining methods the entities of the unit cell might not be atoms, but more generic species :P
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Plural is boring: species as well ... see wiktionary
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Yeah but species::Vector{Species}
is weird.
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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
- Gpu CI Failure HOT 2
- Maybe plot non-converged bands differently HOT 8
- Exact exchange status
- Document symmetries differences wrt other codes HOT 2
- Change of dimension in last kpoint when using non-converging scf HOT 4
- GPU broken HOT 6
- Check normalization of pseudo wave functions
- Custom pseudopotential identifier fails on irrfbz_path HOT 1
- Threading + MPI HOT 6
- `compute_bands` doesn't work for a non-atomic system in 3D. HOT 2
- Eigensolver not converged HOT 1
- Fast Bessel transform?
- PAW
- Incompatible with TestItemRunner 1.0 HOT 1
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