Use a better set of defaults #201
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Codecov ReportAll modified lines are covered by tests ✅
Additional details and impacted files@@ Coverage Diff @@
## develop #201 +/- ##
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Coverage 91.56% 91.56%
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Files 14 14
Lines 2394 2394
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Hits 2192 2192
Misses 202 202
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As raised in #186, the current defaults in atoMEC were those implemented at the very start and are now known to be quite poor. In fact they should be used under almost no circumstances.
The convergence defaults are based on analysis of convergence parameters from >2000 calculations for a range of temperatures and densities.
Strictly, changing the defaults should be part of a new major release. However, since we don't change the API in a fundamental way, these changes will be part of the next minor release.