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Analytical tests for SqRA and MSM implementations

testSome feature avaiting testing.Some feature avaiting testing.

Status: Open.

#41 In bkellerlab/molecularRotationalGrids;

· hanazupan opened on Mar 14, 2023

Introduce an option to use reduction of state space due to symmetry

enhancementNew feature or requestNew feature or request

Status: Open.

#35 In bkellerlab/molecularRotationalGrids;

· hanazupan opened on Jan 6, 2023

Introduce an option to remove structures with overlapping atoms

enhancementNew feature or requestNew feature or request

Status: Open.

#32 In bkellerlab/molecularRotationalGrids;

· hanazupan opened on Dec 19, 2022

Parallelisation of PTs

optimiseFind bottlenecks, check speed or improve performance.Find bottlenecks, check speed or improve performance.

Status: Open.

#24 In bkellerlab/molecularRotationalGrids;

· hanazupan opened on Nov 16, 2022

Check how quickly you can rotate 1000 atoms

optimiseFind bottlenecks, check speed or improve performance.Find bottlenecks, check speed or improve performance.

Status: Open.

#13 In bkellerlab/molecularRotationalGrids;

· hanazupan opened on Oct 14, 2022