add aiida-pseudos support

zhubonan / aiida-castep

Interface with AiiDA to automate CASTEP calculations and preserve their provenance.

MIT License

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add aiida-pseudos support #18

Closed zhubonan closed 2 years ago

zhubonan commented 2 years ago

aiida-pseudos provides an interface for downloading and managing pseudopotentials.

CASTEP supports UPF format, and the UpfFamily should be supported already. This allows the pseudo-dojo potentials (NCP) to be used by CASTEP, in theory.

Should investigate the status of this, wether it is indeed supported and properly document it.

related to: #8

zhubonan commented 2 years ago

Done - already in the dev branch and 2.0 compatible branch. Documention pending though.....