wait_for_results and fix multiple copies of output configs when interrupted and restarted

libAtoms / workflow

python workflow toolkit

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wait_for_results and fix multiple copies of output configs when interrupted and restarted #282

Closed bernstei closed 6 months ago

bernstei commented 6 months ago

Add wait_for_results argument to normal autoparallelized ops (not just fitting) so many can be started without blocking.

Wipe tmp.* files when creating OutputSpec so current practice of opening them for append (mode "a") will not lead to multiple copies of initial configs if script is stopped mid-op and rerun.

closes #281

bernstei commented 6 months ago

Also fixes github CI espresso tests (env var), and incompatibility of espresso calc with latest ASE version.