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Simplify box code #854
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Simplify box code #854
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psn417
approved these changes
Jan 7, 2025
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I've tested MTTK and MSST. They work.
This was referenced Jan 7, 2025
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Summary
Remove the
int triclinic
variable in theBox
class and simplify coding.The downside is that fast potentials such as Tersoff will lose about 25% speed when the box is orthogonal.
But for triclinic box, there is even a little gain of speed for any potential due the absence of an
if
.Modification
thermo.out
has been updated.Others
These bugs have been solved: #757 #755
Future work