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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Remove deprecated `validate_inputs_base` #17

Closed mbercx closed 1 year ago

mbercx commented 1 year ago

In https://github.com/aiidateam/aiida-quantumespresso/commit/a389629387b74805ffe2f4d6515ac05b8f62b4d5, the validation of the parent_folder was adapted to no longer rely on splitting up the validation of the top-level inputs in validate_inputs and validate_inputs_base. Instead, a wrapping work chain can just exclude the parent_folder when exposing the inputs of e.g. a PwBaseWorkChain whose parent_folder will be obtained at run-time.

Here we remove the line adapting the validator of the PwCalculation in the nscf namespace of the Wannier90WorkChain to validate_inputs_base, and exclude pw.parent_folder from this namespace instead.

mbercx commented 1 year ago

@qiaojunfeng this PR is blocked until the commit described above is released, but already wanted to give you a heads up.

qiaojunfeng commented 1 year ago

Thanks, Marnik! The commit message https://github.com/aiidateam/aiida-quantumespresso/commit/a389629387b74805ffe2f4d6515ac05b8f62b4d5 is very good and clear^^

this PR is blocked until the commit described above is released

Do you have any plan of when to release a new version of aiida-qe? Once that it done I can safely merge this

mbercx commented 1 year ago

Do you have any plan of when to release a new version of aiida-qe?

Soon, but it's the same old story of "let me just get one more PR in". ^^ In this case it's https://github.com/aiidateam/aiida-quantumespresso/pull/640, but that triggered a small documentation rabbit hole excursion. Still, I'd like to release the new version this week, since also aiidalab-qe is counting on it due to failing tests.

EDIT: Do you have an idea when you'll release v2.X support for these work chains? 🙃

codecov-commenter commented 1 year ago

Codecov Report

Patch coverage has no change and project coverage change: -0.03% :warning:

Comparison is base (aeceb35) 43.22% compared to head (39ab264) 43.20%.

Additional details and impacted files ```diff @@ Coverage Diff @@ ## main #17 +/- ## ========================================== - Coverage 43.22% 43.20% -0.03% ========================================== Files 44 44 Lines 4217 4215 -2 ========================================== - Hits 1823 1821 -2 Misses 2394 2394 ``` | [Files Changed](https://app.codecov.io/gh/aiidateam/aiida-wannier90-workflows/pull/17?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=aiidateam) | Coverage Δ | | |---|---|---| | [...c/aiida\_wannier90\_workflows/workflows/wannier90.py](https://app.codecov.io/gh/aiidateam/aiida-wannier90-workflows/pull/17?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=aiidateam#diff-c3JjL2FpaWRhX3dhbm5pZXI5MF93b3JrZmxvd3Mvd29ya2Zsb3dzL3dhbm5pZXI5MC5weQ==) | `79.90% <ø> (-0.10%)` | :arrow_down: |

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mbercx commented 1 year ago

@qiaojunfeng I've updated the aiida-quantumespresso dependency to 4.4.0 here, since the change in validation described above is made there.

mbercx commented 1 year ago

@qiaojunfeng can I go ahead and merge this?

qiaojunfeng commented 1 year ago

@qiaojunfeng can I go ahead and merge this?

Sorry for the delay, just merged it!