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Call collect_output when VASP job is not compressed at restart #1315

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merged 1 commit into from
Feb 14, 2024

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samwaseda
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When a job is aborted due to runtime, usually collect_output is not called at the end, in which case restart fails. Here we make sure to call collect_output if the job is not compressed.

When a job is aborted due to runtime, usually `collect_output` is not called at the end, in which case `restart` fails. Here we make sure to call `collect_output` if the job is not compressed.
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Pull Request Test Coverage Report for Build 7842890411

  • 0 of 1 (100.0%) changed or added relevant line in 1 file are covered.
  • No unchanged relevant lines lost coverage.
  • Overall coverage remained the same at 93.149%

Totals Coverage Status
Change from base Build 7831241110: 0.0%
Covered Lines: 14154
Relevant Lines: 15195

💛 - Coveralls

@jan-janssen jan-janssen marked this pull request as draft February 14, 2024 15:27
@ahmedabdelkawy ahmedabdelkawy marked this pull request as ready for review February 14, 2024 16:24
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Tested and looks okay!
for NOT_CONVERGED Jobs for other reasons than a runtime error. For example for exceeding maximum number of NELM!

vasp_job = pr.create.job.Vasp('runtime_error', True)
vasp_job.structure = pr.create.structure.bulk('Al', cubic=True)
vasp_job.structure.set_cell(0.8 * vasp_job.structure.cell.array, scale_atoms=True)
vasp_job.calc_static()
vasp_job.input.incar["NELM"] = 3
vasp_job.input.incar["EDIFF"]="1E-6"
vasp_job.server.core = 1
vasp_job.server.queue = 'cmti'
vasp_job.run()

vasp_job.is_compressed()

rest_job = vasp_job.restart('runtime_error_rest')
rest_job.run()

vasp_job.is_compressed()

@ahmedabdelkawy ahmedabdelkawy merged commit 8c5c504 into main Feb 14, 2024
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@ahmedabdelkawy ahmedabdelkawy deleted the samwaseda-patch-2 branch February 14, 2024 16:29
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When a job is aborted due to runtime, the problem is more severe:

  1. in the job table, the status is still running
  2. the job is never collected

@samwaseda
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When a job is aborted due to runtime, the problem is more severe:

  1. in the job table, the status is still running
  2. the job is never collected

ok that's a problem that cannot be solved, since we cannot do anything about the hard kill

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3 participants