Allow prv_dir to be used more in defect wf #585
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Codecov Report
Additional details and impacted files@@ Coverage Diff @@
## main #585 +/- ##
==========================================
- Coverage 75.53% 75.51% -0.03%
==========================================
Files 83 83
Lines 6790 6792 +2
Branches 1002 1002
==========================================
Hits 5129 5129
- Misses 1349 1352 +3
+ Partials 312 311 -1
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Zhuoying
reviewed
Oct 27, 2023
src/atomate2/common/flows/defect.py
Outdated
| @@ -348,8 +350,8 @@ def make( | |||
| ) | |||
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| @abstractmethod | |||
| def structure_from_prv(self, previous_dir: str) -> Structure: | |||
| """Copy the output structure from previous directory. | |||
| def sc_entry_and_locpot_from_prv(self, previous_dir: str) -> Structure: | |||
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The returned object here should be ComputedStructureEntry and Locpot as docstring indicates, no longer Structure?
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Completing Allow Previous Bulk Calculations Features
Old code:
This PR fixes those issues and adds testing for restarting from existing bulk SC calculation (which is the optimal way to run many defects based on the same bulk SC)