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zhubonan / aiida-castep

Interface with AiiDA to automate CASTEP calculations and preserve their provenance.
MIT License
7 stars 3 forks source link

Let pseudopotential families support mixing OTFG, usp and upf #8

Open zhubonan opened 4 years ago

zhubonan commented 4 years ago

At the moment each group can only contain one type of PP, despite that the CastepCalculation can handle a mixture of pseudopotentials types. The limitation can be lifted by creating a unified pseudopotential upload interface at the Data object level. A new type string may be created for this kind of mixed pseudopotential families.

zhubonan commented 4 years ago

I should redfine the PP family with the new Group convention in aiida-core>=1.2.

zhubonan commented 2 years ago

and make them work with aiida-pseudos!