nomad-coe / nomad-simulations / 14352211217

82%

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push

github

Committed by web-flow

Commit Message

Remove validations (#167)

* Outputs sub class

* Remove setting of value shape

* - Solve failing pipeline: apply `ElectronicStructureOutputs` where needed

* Apply ruff

* Remove checks for `shape`, as they are already satisfied by `Quantity` upon definition of `value`

* - Remove `test_setattr_none` since `None` should not be blocked from setting
- TODO: clean `PhysicalProperty.value == None` via normalization

* - Remove `rank` from `PhysicalProperty`
- Relax shape checking in some cases (`ElectronicBandGap`, `BaseElectronicEigenvalues`, `SpectralProfile`, `QuasiparticleWeight`)
- Fix testing
-- Relax guard for `None` assignments
-- Adapt logic to accommodate generic `shape`

* Apply ruff

* Fix mypy`

* - Scrub out `rank`
- Remove reminders for migrating `iri` and `rank` to `m_def`

* Further scrubbing of `rank`

* Remove excess properties from `PhyiscalPropert`:
- previously commented out normalization + setter
- new_value
- redundant initializer logic
- redundant normalize logic

* Remove `PhysicalProperty.variables` in lieu of more specific types

* Apply ruff

* Solve mypy error

* Remove `no_shape_check` where possible

* Add forces shape

* reverted electronicoutputs (#175)

* reverted electronicoutputs

* reverted from ElectronicStructureOutputs to Outputs in tests

* ruff

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Co-authored-by: jrudz <rudzinski@mpip-mainz.mpg.de>

* loosen nomad-lab requirement

* hard nomad-lab requirement

* new nomad-lab requirement

* updated wheel constraints

* relo uv constraint

---------

Co-authored-by: ndaelman <ndaelman@physik.hu-berlin.de>
Co-authored-by: Joseph Rudzinski <JFRudzinski@users.noreply.github.com>
Co-authored-by: jrudz <rudzinski@mpip-mainz.mpg.de>

Run Details

57 of 66 new or added lines in 7 files covered. (86.36%)

4 existing lines in 2 files now uncovered.

1975 of 2809 relevant lines covered (70.31%)

0.7 hits per line