Honour the computer's default_mpiprocs_per_machine in HyperQueueJobResource#49
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elinscott wants to merge 2 commits into
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Honour the computer's default_mpiprocs_per_machine in HyperQueueJobResource#49elinscott wants to merge 2 commits into
default_mpiprocs_per_machine in HyperQueueJobResource#49elinscott wants to merge 2 commits into
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…source accepts_default_mpiprocs_per_machine() returned False, so aiida-core's Scheduler.preprocess_resources never injected the computer's default_mpiprocs_per_machine, and the backward-compatibility path num_machines * num_mpiprocs_per_machine fell back to a hard-coded 1: every builder-driven CalcJob on a HyperQueue computer silently ran on a single CPU regardless of the computer's configured default. Return True and handle the None that aiida-core injects when the computer defines no default (falling back to 1 as before). Also join the two halves of the deprecation warning, the second of which was a dead string statement that never reached the message. Co-Authored-By: Claude Fable 5 <noreply@anthropic.com>
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Problem
HyperQueueJobResource.accepts_default_mpiprocs_per_machine()returnsFalse, soaiida-core'sScheduler.preprocess_resourcesnever injects the computer'sdefault_mpiprocs_per_machineinto the resources. The backward-compatibility path then computesnum_cpus = num_machines * num_mpiprocs_per_machinewith a hard-coded fallback of 1 — so every builder-drivenCalcJob(e.g. anything built throughaiida-quantumespresso'sget_builder_from_protocol, which seedsresources = {'num_machines': 1}) silently runs on a single CPU, regardless of the "Default #procs/machine" configured on the computer.See the existing TODO comment in
validate_resources, which already describes this hole.Change
accepts_default_mpiprocs_per_machine()now returnsTrue, so aiida-core injects the computer's default asnum_mpiprocs_per_machinewhenever the user did not set it explicitly. The backward-compatibility product picks it up unchanged.None— the fallback to 1 is kept for that casenum_cpuspath is untouched.Testing
New tests in
tests/test_scheduler.py