Fix API bug with no moveable objects #257
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Codecov ReportAll modified and coverable lines are covered by tests ✅
Additional details and impacted files@@ Coverage Diff @@
## main #257 +/- ##
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Coverage 67.99% 67.99%
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Files 339 339
Lines 77440 77442 +2
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+ Hits 52652 52654 +2
Misses 24788 24788 ☔ View full report in Codecov by Sentry. |
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This fixes another small API bug that was found while testing mopactools. SCF calculations fail if there are no moveable atoms or lattice vectors because the
GRADIENTSkeyword expects that a gradient needs to be calculated and flags an error otherwise. Now theGRADIENTSkeyword is only being used by the API when it is needed.Status