v0.14.0

NQCDynamics v0.14.0

Diff since v0.13.6

Merged pull requests:

• Analysis functions for diatomic molecules. (#329) (@Alexsp32)
• Compat (#339) (@Alexsp32)
• Update documentation for changes in NQCBase#11 (#351) (@Alexsp32)

Closed issues:

• New DynamicsOutputs: OutputDesorptionTrajectory, OutputDesorptionAngle (#317)
• Host example scripts from current projects within docs or in a separate place? (#350)

v0.13.6

NQCDynamics v0.13.6

Diff since v0.13.3

Merged pull requests:

• Update compatibilities (#299) (@jamesgardner1421)
• QuantiseDiatomic updates (#300) (@Alexsp32)
• Update documentation with new IO functionality (#301) (@jamesgardner1421)
• New version: 0.13.4 (#309) (@jamesgardner1421)
• Update documenter to v1 and add docs profiling info (#312) (@jamesgardner1421)
• Hokseson (#314) (@Louhokseson)
• Update docs for ring polymers (#315) (@Alexsp32)
• Merge main to my branch (#318) (@Louhokseson)
• added new rescaling method ":vinversion" for SurfaceHopping (#323) (@reinimaurer1)
• Fix failing CI tests (#324) (@Alexsp32)
• Update AdvancedMH.jl wrapper for Monte Carlo sampling. (#325) (@Alexsp32)
• Frustrated hops (#328) (@reinimaurer1)
• Fix allocation-based unit tests (#336) (@Alexsp32)
• Add OutputInitial DynamicsOutput (#337) (@Alexsp32)

Closed issues:

• Metropolis Hastings, Legacy version (#136)
• quantise_diatomic fails for some positions/velocities (#292)
• Installation fails on precompile due to SimpleNonlinearSolve.jl (#308)
• Monte Carlo methods based on AdvancedMH.jl do not provide expected results. (#320)
• Metropolis-Hastings Monte Carlo: Improve move_ratio kwarg (#321)

v0.13.3

NQCDynamics v0.13.3

Diff since v0.13.1

Merged pull requests:

• Add ring polymer variants, IESH EDC and improve diabatic MDEF (#294) (@jamesgardner1421)

v0.13.1

NQCDynamics v0.13.1

Diff since v0.13.0

Closed issues:

• Fix NRPMD for calculating scattering probabilities (Tully models) (#88)

Merged pull requests:

• Fix bug and DiffEq compatibility (#291) (@jamesgardner1421)

v0.13.0

NQCDynamics v0.13.0

Diff since v0.12.0

Merged pull requests:

• Independent electron surface hopping feature (#287) (@jamesgardner1421)
• CompatHelper: bump compat for AdvancedHMC to 0.4, (keep existing compat) (#288) (@github-actions[bot])
• CompatHelper: bump compat for AdvancedMH to 0.7, (keep existing compat) (#289) (@github-actions[bot])
• New version: 0.13 (#290) (@jamesgardner1421)

v0.12.0

NQCDynamics v0.12.0

Diff since v0.11.1

Merged pull requests:

• CompatHelper: bump compat for "UnicodePlots" to "3" (#281) (@github-actions[bot])
• CompatHelper: bump compat for "Interpolations" to "0.14" (#282) (@github-actions[bot])
• Update MDEF implementation for diabatic models (#283) (@jamesgardner1421)
• CompatHelper: bump compat for "ComponentArrays" to "0.13" (#284) (@github-actions[bot])
• Update test to use new model (#285) (@jamesgardner1421)
• Refactor and update output handling (#286) (@jamesgardner1421)

v0.11.1

NQCDynamics v0.11.1

Diff since v0.10.4

Merged pull requests:

• Split RingPolymerArray into separate package (#273) (@jamesgardner1421)
• Move NonadiabaticDistributions to NQCDistributions (#275) (@jamesgardner1421)
• CompatHelper: bump compat for "ComponentArrays" to "0.12" (#276) (@github-actions[bot])
• Add BCB algorithm for adiabatic ring polymer dynamics and refactor algorithm declarations (#277) (@jamesgardner1421)
• CompatHelper: bump compat for "FastBroadcast" to "0.2" (#278) (@github-actions[bot])
• docs: Integration algorithms (#279) (@jamesgardner1421)
• Add quantise_1D_vibration (#280) (@jamesgardner1421)

v0.10.4

NQCDynamics v0.10.4

Diff since v0.10.3

Merged pull requests:

• fix(quantised-diatomic): new sqrt to avoid errors (#267) (@jamesgardner1421)
• Add shifting of HarmonicRingPolymer distribution (#269) (@jamesgardner1421)
• CompatHelper: bump compat for "Roots" to "2" (#270) (@github-actions[bot])
• Use new iterators and small performance update (#271) (@jamesgardner1421)
• Refactor QuantisedDiatomic module (#272) (@jamesgardner1421)

v0.10.3

NQCDynamics v0.10.3

Diff since v0.10.2

Merged pull requests:

• fix: correct mass factor in harmonic wigner distributions (#268) (@jamesgardner1421)

v0.10.2

NQCDynamics v0.10.2

Diff since v0.10.1

Merged pull requests:

• Refactor ensemble outputs (#264) (@jamesgardner1421)
• Add stats field to calculators (#265) (@jamesgardner1421)
• Use Roots.jl for root finding in QuantisedDiatomic (#266) (@jamesgardner1421)