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aiidateam / aiida-common-workflows

A repository for the implementation of common workflow interfaces across materials-science codes and plugins
https://aiida-common-workflows.readthedocs.io
MIT License
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Implement CommonBandsWorkChain for CASTEP #258

Open zhubonan opened 2 years ago

zhubonan commented 2 years ago

Adds implementation of the bands workchain for CASTEP plugin.

I made a custom protocol for the oxide work. Make relaxation input generator accepts, checks on the protocol choices should be removed. I think it would be a good thing to have it removed any way - so we don't limit ourselves to three protocols only?