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Store intermediate task docs with ASE optimizers #1891
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Codecov ReportAll modified and coverable lines are covered by tests ✅
Additional details and impacted files@@ Coverage Diff @@
## main #1891 +/- ##
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Coverage 99.38% 99.38%
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Files 81 81
Lines 3227 3235 +8
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+ Hits 3207 3215 +8
Misses 20 20 ☔ View full report in Codecov by Sentry. |
Andrew-S-Rosen
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Store intermediate summaries for VASP and cclib with ASE optimizers
Fix code comments
Mar 17, 2024
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Andrew-S-Rosen
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Fix docstrings
Store intermediate task docs with ASE optimizers
Mar 17, 2024
…uacc into intermediatetasks
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For VASP and cclib-based recipes, when an ASE optimizer is used and
store_intermediate_results=True
, the schemas for the intermediate steps will be reported in the output. These intermediate summaries are stored under thesteps
key of the output dictionary.