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henry bond length drift checks; speed up on rotation and translation #73
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…start the molecule configuration if significant drift is observed
Pull Request Test Coverage Report for Build 164
💛 - Coveralls |
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Tests run and most everything looks good.
The docstring for bond_length_drift
shows the default value for atol=1e-15
while the actual function has atol::Float64=1e-14
.
And I do see some difference between atol
's in the test, what's the reasoning behind that?
@Surluson thanks, fixed doc string inconsistency. we just can't expect the |
henry_coefficient
, we now check for bond length drift and reset the molecule from a fresh copy if a little drift is observed; fail if drift is so severe that results thus far cannot be trustedrotate!
andtranslate_to!
withbroadcast
now that fractional coords are in a matrixH2S
is a more rigorous test since it is nonlinear compared toCO2
.