Do not recreate parser_name input port to change default
#54
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sphuber
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JPchico and
chrisjsewell
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JPchico
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## develop #54 +/- ##
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+ Coverage 88.93% 90.24% +1.30%
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Files 32 32
Lines 2449 2408 -41
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+ Misses 271 235 -36
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sphuber
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I am seeing these errors in the logs: Maybe it is not the Python version but the LAMMPS version. The Python 3.10 run is using |
added 3 commits
March 16, 2023 18:08
The `CalcJob` plugins were setting the default value for the `parser_name` metadata option by redefining the port. This is not desirable since this loses the `help` attribute. Instead, we simply change the default through the attribute on the existing port.
The plugin was setting `CodeInfo.withmpi` based on the inputs from `metadata.options.withmpi`. This is not necessary as the metadata option is already handled by the `CalcJob` base class. The plugin implementation should only set `CodeInfo.withmpi` if it wants to _force_ the code to be run with MPI enabled or disabled. The `CalcJob` base implementation used to not distinguish between the two, but in aiidateam/aiida-core#5922 the handling of MPI was improved. A `Code` can now define whether it should be run with MPI or not and so the `CalcJob` class now has to raise if the MPI setting of the code and the plugin clash. The `withmpi` option, if explicitly set by the user, is also checked. Since the plugin doesn't intend to enforce MPI or not, the setting on the `CodeInfo` is removed.
This code is not used and seems to have no relation with the `BaseLammpsCalculation`.
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A number of fixes to the various
CalcJobplugins.