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QuantumEspressoRelax: apply options to base_final_scf namespace #221

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merged 1 commit into from
Sep 9, 2021

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@sphuber sphuber commented Sep 9, 2021

Fixes #219

The options from the engine dictionary passed to the get_builder
was only applied to the base namespace, but not to base_final_scf
which is what a user would expect.

The `options` from the `engine` dictionary passed to the `get_builder`
was only applied to the `base` namespace, but not to `base_final_scf`
which is what a user would expect.
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@bosonie bosonie left a comment

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Just out of curiosity. If you do not specify any option, what resources are used? Do you have a default in CalcJob or in the BaseWorkChain. As far as I know native CalcJob requires computational resources.

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sphuber commented Sep 9, 2021

It currently sets the num_machines and a max_wallclock_seconds. However, this is actually problematic as this is scheduler dependent and, for example, when a computer with an SGE scheduler is used, it will fail, because num_machines are not supported there. I have described this problem in #174 and this applies to all generators. It is not obvious to me how to solve this though. There is no programmatic way (yet) to introspect a Scheduler implementation and determine the required attributes and a decent default. Important problem to tackle at some point though

@sphuber sphuber merged commit 9aab4d0 into master Sep 9, 2021
@sphuber sphuber deleted the fix/219/qe-relax-generator branch September 9, 2021 08:42
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"SgeScheduler scheduler: these parameters were not recognized: num_machines" with aiida.quantumespresso
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