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aiidateam / aiida-wannier90-workflows

A collection of advanced automated workflows to compute Wannier functions using AiiDA and the Wannier90 code
http://aiida-wannier90-workflows.readthedocs.io/
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Allow skipping nscf step #45

Closed qiaojunfeng closed 4 months ago

qiaojunfeng commented 4 months ago

If nscf is not set in the input, e.g. through builder.pop("nscf"), then the workflow starts from the w90-pp step and continues to pw2wan, etc.

Note however the user should provide a RemoteData to the builder.pw2wannier90.pw2wannier90.parent_folder.

mikibonacci commented 4 months ago

Hi @qiaojunfeng , I opened a pull request few minutes ago (https://github.com/aiidateam/aiida-wannier90-workflows/pull/47) to solve the same, then I saw this one, so I closed mine.

I tested this PR and for me it works fine.

qiaojunfeng commented 4 months ago

Great, thanks @mikibonacci ! This PR wasn't merged yet since I am waiting for some other tests to confirm this is working. Now it is working for you, I will merge it now.