PhCalculation: add symmetry related exit codes
#1017
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Fixes aiidateam#1001 Some symmetry errors that ph.x can stop with are added. They are related to how the PHonon code handles internally symmetry, which unfortunately is slightly different from the PW code, which is used as a necessary previous step to run ph.x. This is generally due to some interal hard-coded thresholds. The solution is generally to run pw.x by specifying the ibrav, instead of the general ibrav=0. This cannot be handled though, as it would require to re-run the pw.x code.
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@mbercx very simple PR, but recently I was so annoyed by the fact I could not distinguish wether the PH code was stoppiing due to this error or due to some scheduler issues. As written in the PR, these errors don't have a straight solution if not rerunning pw.x with e.g. ibrav or more relaxed positions/cell. So I put them in the 300s range. |
mbercx
reviewed
Mar 27, 2024
Co-authored-by: Marnik Bercx <mbercx@gmail.com>
Fixes aiidateam#1001 Some symmetry errors that ph.x can stop with are added. They are related to how the PHonon code handles internally symmetry, which unfortunately is slightly different from the PW code, which is used as a necessary previous step to run ph.x. This is generally due to some interal hard-coded thresholds. The solution is generally to run pw.x by specifying the ibrav, instead of the general ibrav=0. This cannot be handled though, as it would require to re-run the pw.x code.
Co-authored-by: Marnik Bercx <mbercx@gmail.com>
mbercx
reviewed
Mar 27, 2024
| '`ibrav` != 0 in the parent `pw.x` calculation.') | ||
| spec.exit_code(361, 'ERROR_WRONG_REPRESENTATION', | ||
| message=('The representation found seems to be wrong according to the detected symmetries. ' | ||
| 'Try using the correct ibrav.')) |
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This one too please ^^
Suggested change
| 'Try using the correct ibrav.')) | |
| 'Try using the lattice-specific `ibrav` != 0 in the parent `pw.x` calculation.')) |
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Ah sorry @mbercx , i thought you pushed the changes. coming with the commit to fix the message |
mbercx
approved these changes
Mar 27, 2024
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Fixes #1001
Some symmetry errors that ph.x can stop with are added. They are related to how the PHonon code handles internally symmetry, which unfortunately is slightly different from the PW code, which is used as a necessary previous step to run ph.x. This is generally due to some interal hard-coded thresholds. The solution is generally to run pw.x by specifying the ibrav, instead of the general ibrav=0. This cannot be handled though, as it would require to re-run the pw.x code.