Alex Ganose

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icon company @virtualatoms icon location London icon location Lecturer in Chemistry at Imperial College London | Leads the @virtualatoms lab

Results 172 comments of Alex Ganose

Line mode and reciprocal density bug int MPHSEBSSet

Hi @fraricci, thanks for bringing this up. In the older version of `MPHSEBSSet`, setting `user_kpoints_settings={"reciprocal_density":100}` wouldn't have any effect. It was simply ignored. In the new version of the input...

Symmetry Reduction in `pymatgen.io.vasp.optics`

It's not clear to me why you need the symmetry operations? Can't you just parse the k-points multiplicities from the vasprun? Then you can just use the multiplicities in your...

Issue with self.get_component_makeup_summary() for few materials

Thanks for raising this. It has been fixed in the most recent version.

describer.py line 247 en.join(orientations): ValidationError Input should be a valid string

Thanks for raising this. It has been fixed in the most recent version.

A question about the cdvae

Hi @szy120320, did you figure out this problem?

process killed when compute voronoi indexes for a 250,000 data array point

@liangtianumich I am currently running into this problem also. Did you manage to find another package that can support this many points?

DOS plot from DOSCAR(.lobster)

I might reopen this. There is tight integration with lobsterpy and pymatgen, so it might be easier to add lobster support than we think. I'll have a play around with...

Advertising the atomate2 paper writing

Thanks very much for putting this message together @Zhuoying. I would just raise two additional points. ### Workflows vs Calculators I think we should make a distinction in the paper...

Advertising the atomate2 paper writing

> For DFT code contributions, do we have a blueprint similar to the one for workflows? @rdguha1995 Good question. I think this would be a reasonable starting point: - 300-600...

Advertising the atomate2 paper writing

@matthewkuner @JaGeo @janosh what do you think about putting the force field part in the "Calculators" section rather than "Workflows" section. Since the force fields can be used for many...