Unit tests on NERSC's VASP builds

ulissigroup / vasp-interactive

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Unit tests on NERSC's VASP builds #25

Closed alchem0x2A closed 1 year ago

alchem0x2A commented 2 years ago

Some unit tests fail on NERSC with their native builds (shifter image works). Need to investigate the reason and apply patches if needed

[x] create unit test script wrapper
[x] Test matrix haswell / knl + vasp 5.4.4 / 6.2.1
[x] Correctly handle srun on slurm systems (may need another PR)

alchem0x2A commented 1 year ago

Many of the failed tests should be related to the bug that _find_mpi_process cannot locate the actual mpi process, if srun is used.

srun controlled jobs may need other mechanism to control pause / resume by scancel. But wee need to find which jobid.stepid is used

alchem0x2A commented 1 year ago

Currenly unit tests work on cori haswell & knl vasp builds, while perlmutter doesn't work (yet). Will keep track on this issue and create a table of compatible vasp builds section in README