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PwBaseWorkChain: improve restart from parent_folder #722

Merged
merged 12 commits into from
Sep 21, 2021
Merged

PwBaseWorkChain: improve restart from parent_folder #722

merged 12 commits into from
Sep 21, 2021

Commits on Sep 21, 2021

  1. PwBaseWorkChain: improve restart from parent_folder 

    Remove some of the logic in the `PwBaseWorkChain` regarding restarting
from a previous calculation using a `RemoteData` provided to the
`pw.parent_folder` input.

The current logic expected the `RemoteData` to have a `PwCalculation`
creator, which is not always the case. Moreover, the `restart_mode`
chosen by the user is overriden, which means that e.g. restarting from
_only_ the charge density with `startingpot` is not possible.
    @mbercx
    mbercx committed Sep 21, 2021
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  2. Add validator for the restart parameters

    @mbercx
    mbercx committed Sep 21, 2021
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  3. Replace restart_calc logic with set_restart_type

    @mbercx
    mbercx committed Sep 21, 2021
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  4. Apply reviewer suggestions

    @mbercx
    mbercx committed Sep 21, 2021
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  5. Switch to raising errors for incorrect nscf or bands restart inputs

    @mbercx
    mbercx committed Sep 21, 2021
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  6. Fix PwBaseWorkChain tests

    @mbercx
    mbercx committed Sep 21, 2021
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  7. Add tests for restart validation

    @mbercx
    mbercx committed Sep 21, 2021
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  8. apply excellent reviewer suggestions

    @mbercx
    mbercx committed Sep 21, 2021
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  9. clean up the tests a bit from my silly comments

    @mbercx
    mbercx committed Sep 21, 2021
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  10. Raise warning instead of error for nscf/bands and `restart_mode==from… 

    …_scratch`
    @mbercx
    mbercx committed Sep 21, 2021
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  11. And then fix the test, of course

    @mbercx
    mbercx committed Sep 21, 2021
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  12. Merge branch 'develop' into fix/721/base-restart

    @mbercx
    mbercx authored Sep 21, 2021
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