HpCalculation: exit code and handler for cholesky #38
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The infamous Cholesky factorization error is also possible in `hp.x`. Here we add the exit code, the parser and the handler for the `HpBaseWorkChain`. A riorganization of the `hp/parse_raw` is made to make it easier for the future implementating new exit codes, on the same line of aiida-qe. On the contrary of `pw.x`, other diagonalization options are not available. As from experience, this error can come in magnetic system due to numerical noise on parallel diagonalization. As such, the implemented handler will set the diagonalization flag to do that in serial, in order to avoid such noise. This approach worked in many cases in my personal experience, and it's the best we have at the moment.
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Fixes #35 |
mbercx
requested changes
May 28, 2023
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Thanks @bastonero! I've given the code a first pass and left some comments/questions. No need to add too much scope creep here though, let's focus on just adding the error handler for the infamous cholesky error and work on refactoring improvements later.
EDIT: As a side note, you seem to be doing some pretty hard-core line wrapping in your commit message. 😅 I think our default approach is to have:
- 66 character maximum for the commit title, so it fits nicely on one line in the GitHub history
- 80 character maximum for the commit message/body, so
git logmessages are easier to read.
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mbercx
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May 30, 2023
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Great, thanks @bastonero. Good job blocking that scope creep 😉
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The infamous Cholesky factorization error is also
possible in
hp.x. Here we add the exit code, theparser and the handler for the
HpBaseWorkChain.A riorganization of the
hp/parse_rawis made tomake it easier for the future implementating new
exit codes, on the same line of aiida-qe.
On the contrary of
pw.x, other diagonalizationoptions are not available. As from experience,
this error can come in magnetic system due to
numerical noise on parallel diagonalization. As such,
the implemented handler will set the diagonalization
flag to do that in serial, in order to avoid such noise.
This approach worked in many cases in my personal
experience, and it's the best we have at the moment.