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Allow to configure strains used in Murnaghan #816

Merged
merged 2 commits into from
Nov 23, 2022
Merged

Allow to configure strains used in Murnaghan #816

merged 2 commits into from
Nov 23, 2022

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pmrv
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@pmrv pmrv commented Oct 12, 2022

You can set a list now with strains to calculate directly on the Murnaghan object. This allows for asymmetric and non-uniform sampling of the E-V curve.

@pmrv pmrv added the enhancement New feature or request label Oct 12, 2022
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pmrv commented Oct 12, 2022

Annoyingly, it has to be a list (or tuple). An array won't work, because that borks GenericParameters.

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coveralls commented Oct 14, 2022

Pull Request Test Coverage Report for Build 3257250802

  • 10 of 10 (100.0%) changed or added relevant lines in 1 file are covered.
  • No unchanged relevant lines lost coverage.
  • Overall coverage increased (+0.01%) to 68.657%

Totals Coverage Status
Change from base Build 3244914371: 0.01%
Covered Lines: 12072
Relevant Lines: 17583

💛 - Coveralls

@pmrv pmrv added the format_black reformat the code using the black standard label Oct 15, 2022
@pmrv pmrv added the integration Start the notebook integration tests for this PR label Oct 16, 2022
@samwaseda
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Annoyingly, it has to be a list (or tuple). An array won't work, because that borks GenericParameters.

Shouldn't GenericParameters be able to translate numpy arrays into lists? Sounds like an easy fix on __setitem__

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stale bot commented Nov 1, 2022

This issue has been automatically marked as stale because it has not had recent activity. It will be closed if no further activity occurs. Thank you for your contributions.

@stale stale bot added the stale label Nov 1, 2022
@pmrv pmrv removed the stale label Nov 23, 2022
@pmrv pmrv merged commit 5c75009 into master Nov 23, 2022
@delete-merged-branch delete-merged-branch bot deleted the murnstrains branch November 23, 2022 11:34
@jan-janssen
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This pull request seem to have broken the QuasiHarmonicJob https://github.com/pyiron/pyiron_atomistics/blob/main/pyiron_atomistics/atomistics/master/quasi.py

This was referenced May 11, 2023
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5 participants