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Issues: bkellerlab/molecularRotationalGrids
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Analytical tests for SqRA and MSM implementations
test
Some feature avaiting testing.
#41
opened Mar 14, 2023 by
hanazupan
Merge universes once, not at every step? Or similarly make dealing with the non-movable atoms faster
optimise
Find bottlenecks, check speed or improve performance.
#38
opened Jan 17, 2023 by
hanazupan
Introduce an option to use reduction of state space due to symmetry
enhancement
New feature or request
#35
opened Jan 6, 2023 by
hanazupan
Introduce an option to remove structures with overlapping atoms
enhancement
New feature or request
#32
opened Dec 19, 2022 by
hanazupan
Parallelisation of PTs
optimise
Find bottlenecks, check speed or improve performance.
#24
opened Nov 16, 2022 by
hanazupan
Check how quickly you can rotate 1000 atoms
optimise
Find bottlenecks, check speed or improve performance.
#13
opened Oct 14, 2022 by
hanazupan
ProTip!
Exclude everything labeled
bug
with -label:bug.