Breaking: default Atomate2Settings.VASP_INHERIT_INCAR to False
#594
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Codecov Report
Additional details and impacted files@@ Coverage Diff @@
## main #594 +/- ##
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- Coverage 75.57% 75.52% -0.06%
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Files 83 83
Lines 6793 6787 -6
Branches 1001 1001
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- Hits 5134 5126 -8
- Misses 1348 1349 +1
- Partials 311 312 +1
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This change disables VASP INCAR inheritance by default. By unanimous agreement in this morning's
atomate2maintainer meeting (with @utf, @computron, @Andrew-S-Rosen, myself and others present), no one objected and some people (myself included) voiced strong support in favor of not inheriting INCAR params between jobs in a flow by default.Historical context
This feature was ported over when moving the
pymatgeninput sets intoatomate2. It was not a deliberate design decision when starting atomate2.Reason for disabling
This is a foot-gun just waiting to go off. The original intended benefit was (probably) to carry
custodianfixes from one job to the next (esp. in a double relaxation) to avoid wasting compute and potentially reaching the threshold for number of fixes imposed byMaxCustodionErrorHandlerby having to apply the same fixes to multiple jobs.While it may make sense to inherit INCAR params in rare cases, it can also hurt a job's chances of succeeding. It should not be the default for all workflows. It breaks the principle of least surprise to the user. If they need it, they should choose it explicitly.