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

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merged 3 commits into from
Jan 17, 2024

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bernstei
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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

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

@bernstei bernstei merged commit 9b96b5c into main Jan 17, 2024
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duplicate configs in output
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