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Correctly scale output from phonopy jobs in QuasiHarmonic #1196

Merged
merged 2 commits into from
Nov 29, 2023
Merged

Correctly scale output from phonopy jobs in QuasiHarmonic #1196

merged 2 commits into from
Nov 29, 2023

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pmrv
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@pmrv pmrv commented Oct 27, 2023

This issue pops up if you run QuasiHarmonic/Phonopy with an interactive Lammps reference job. If you then call optimize_volume with the energies from a murnaghan with the same structure that you provided to the QuasiHarmonicJob the optimization will fail, because the free energies from phonopy might be for a larger supercell. I don't know if the issue also exists with other combinations of run modes. I'm also not sure if the heat capacities need to be rescaled or if phonopy already outputs a size normalized value.

@pmrv pmrv added the bug Something isn't working label Oct 27, 2023
@pmrv pmrv requested a review from jan-janssen October 27, 2023 14:28
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coveralls commented Oct 27, 2023

Pull Request Test Coverage Report for Build 6677729623

  • 0 of 14 (0.0%) changed or added relevant lines in 1 file are covered.
  • 3 unchanged lines in 2 files lost coverage.
  • Overall coverage decreased (-0.03%) to 68.245%

Changes Missing Coverage Covered Lines Changed/Added Lines %
pyiron_atomistics/atomistics/master/quasi.py 0 14 0.0%
Files with Coverage Reduction New Missed Lines %
pyiron_atomistics/lammps/structure.py 1 82.18%
pyiron_atomistics/atomistics/master/quasi.py 2 25.69%
Totals Coverage Status
Change from base Build 6652370712: -0.03%
Covered Lines: 10739
Relevant Lines: 15736

💛 - Coveralls

@pmrv pmrv merged commit 0c5fb13 into main Nov 29, 2023
23 checks passed
@delete-merged-branch delete-merged-branch bot deleted the qha branch November 29, 2023 17:13
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2 participants