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DFT calculator convergence test #292

Merged
merged 5 commits into from
Feb 8, 2024
Merged

DFT calculator convergence test #292

merged 5 commits into from
Feb 8, 2024

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bernstei
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@bernstei bernstei commented Feb 7, 2024

Change the way calculator results copying checks for DFT calculator convergence to be less Vasp specific.
Add test for convergence status.

@bernstei
Change the way calculator results copying checks for DFT calculator
abe07b7 
convergence to be less Vasp specific. Add test for convergence status.
@bernstei
Increment version
b34b503
@bernstei
Replace tests that use generic calculator with EMT() objects with
1f7043c 
passing a 3-tuple, since newest ASE EMT objects can't be pickled.

Fixed generic calculator auto-property-prefix guessing to work better
with tuples
@bernstei
Tweak timing of job in test_resubmit_killed_jobs for github CI
dba4ba2
@bernstei
Tweak do_resubmit_killed_jobs task size
d363155
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bernstei commented Feb 8, 2024

Also had to update other tests to work with the latest ASE version, since they made EMT unpickleable, and also much faster, so a test that relied on a job timing out started failing.

@bernstei bernstei merged commit 5b6a5ea into main Feb 8, 2024
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@bernstei