[Bug] `_resume_calc` may not work if VASP exists prematurely - Githubissues

ulissigroup / vasp-interactive

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[Bug] `_resume_calc` may not work if VASP exists prematurely #42

Closed alchem0x2A closed 1 year ago

alchem0x2A commented 1 year ago

_resume_calc currently is a bit unstable that it may not (?) handle situation when VASP exits prematurely.

[x] self.process.pid may be missing when VASP exits during the pause period.
[x] self.mpi_pause flag should be passed to _resume_calc and _pause_calc

Create tests:

[x] Low NSW incar with pause / resume
[x] Use subprocess to randomly kill vasp_std during the pause period.

In both cases, VaspInteractive should still continue after _resume_calc and only report error during _run() call