Increase robustness: version check, prevent precompilation with MPI, automatically precompile in the workchain #17
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…automatically precompile in the workchain
mfherbst
reviewed
Dec 18, 2024
src/aiida_dftk/parsers.py
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| @@ -40,6 +40,17 @@ def parse(self, **kwargs): | |||
| else: | |||
| return self.exit_codes.ERROR_POSTSCF_OUT_OF_WALLTIME | |||
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| # Check error file | |||
| try: | |||
| errors_log = self.retrieved.base.repository.get_object_content("errors.log") | |||
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I prefer constants over hard-coding this.
tests/conftest.py
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| AiidaDFTK = "26386dbc-b74b-4d9a-b75a-41d28ada84fc" | ||
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| [compat] | ||
| AiidaDFTK = "{aiida_dftk.calculations._AIIDA_DFTK_MIN_VERSION}" |
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Another good point for changing how version bounds are implemented: here the mechanics is Pkg, thus different
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Actually one question: What will happen if a user badly messed up their AiidaDFTK installation ? Will this also trigger a precompile ? Maybe even get caught in an infinite loop ? |
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The expected behavior is that it will attempt a precompilation, the precompilation will fail, and the workchain will terminate. There should hopefully not be an infinite loop because:
Footnotes
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Depends on epfl-matmat/AiidaDFTK.jl#23.
--compiled-modules=strict. Fixes Precompilation and MPI don't play well together #16.errors.logoutput file (see Add errors file and version check support epfl-matmat/AiidaDFTK.jl#23) to detect:Imports succeededcould not be reached.Finished successfullywas reached.