Test MP + MatPES set generators #596
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with unit tests for MP(Meta)GGA(Static|Relax)SetGenerators
with unit tests for MatPes(Meta)GGAStaticSetGenerator
…tPES set generators params
assert_allclose(doc.lobsterout.charge_spilling[0], 0.00989999)
Codecov Report
Additional details and impacted files@@ Coverage Diff @@
## main #596 +/- ##
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Coverage 75.52% 75.53%
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Files 83 83
Lines 6787 6788 +1
Branches 1001 1001
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+ Hits 5126 5127 +1
Misses 1349 1349
Partials 312 312
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We already had tests for MP and MatPES jobs and flows but none for the set generators. Felt more necessary after the
inherit_incardefault change in #594 in case other defaults change in the future that might affect the MP/MatPES input sets.cbc11e4 add
tests/vasp/sets/test_mp.py3364f6a fix: add missing
bandgap_tol: float = 1e-4default toMPMetaGGAStaticSetGenerator9e1b269 add
tests/vasp/sets/test_matpes.py50b0313 remove excess float precision of more than 8 decimal points in tests