v0.8.4

NonadiabaticMolecularDynamics v0.8.4

Diff since v0.8.3

Merged pull requests:

• fix: rework velocity rescaling for surface hopping (#197) (@jamesgardner1421)

v0.8.3

NonadiabaticMolecularDynamics v0.8.3

Diff since v0.8.2

Closed issues:

• Best way to handle ensemble reductions (#191)

Merged pull requests:

• style(ensembles)!: modify keyword argument interface (#192) (@jamesgardner1421)
• feat: add rescaling modes for FSSH (#193) (@jamesgardner1421)
• CompatHelper: bump compat for "NonadiabaticModels" to "0.6" (#194) (@github-actions[bot])
• refactor(fssh): reduce code repetition (#195) (@jamesgardner1421)
• refactor(fssh): reduce repetition in rescaling (#196) (@jamesgardner1421)

v0.8.2

NonadiabaticMolecularDynamics v0.8.2

Diff since v0.8.1

Merged pull requests:

• feat: MeanReduction can reject failed runs (#188) (@jamesgardner1421)
• refactor: DynamicsVariables constructors for FSSH and Ehrenfest (#189) (@jamesgardner1421)

v0.8.1

NonadiabaticMolecularDynamics v0.8.1

Diff since v0.8.0

Closed issues:

• Section on units in the documentation (#167)
• Documentation: Add information for extra distributions, boltzmannvelocity, wignerharmonic (#172)
• Documentation: section on callbacks (#173)

Merged pull requests:

• docs(units): expand description of atomic units (#184) (@jamesgardner1421)
• docs(distributions): add docs about distributions (#185) (@jamesgardner1421)
• docs: add some information about callbacks (#186) (@jamesgardner1421)
• fix: conserve eigenvector phase for populations (#187) (@jamesgardner1421)

v0.8.0

NonadiabaticMolecularDynamics v0.8.0

Diff since v0.7.1

Closed issues:

• Generalised CMM by adding \gamma as a variable parameter (#174)
• Documentation build failing (#176)

Merged pull requests:

• Convert CMM2 to eCMM (#175) (@jamesgardner1421)
• Fix broken docs build (#178) (@jamesgardner1421)
• feat: New distribution structure (#179) (@jamesgardner1421)
• feat: add population correlation ensemble output and update eCMM (#180) (@jamesgardner1421)
• feature: new population correlation function and improved NRPMD (#181) (@jamesgardner1421)
• docs: fix examples and some links (#183) (@jamesgardner1421)

v0.7.1

NonadiabaticMolecularDynamics v0.7.1

Diff since v0.7.0

Closed issues:

• Friction Model 1 (#162)
• Friction 2 (#163)
• Friction 3 (#164)
• New algorithm for ring polymer surface hopping/ehrenfest methods (#165)

Merged pull requests:

• Add new algorithm for RingPolymer ehrenfest + surface hopping (#168) (@jamesgardner1421)
• Split tests into groups (#169) (@jamesgardner1421)
• Set BCBwithTsit5 as default for RPSH and RPE (#170) (@jamesgardner1421)
• docs: improve friction documentation (#171) (@jamesgardner1421)

v0.7.0

NonadiabaticMolecularDynamics v0.7.0

Diff since v0.6.5

Closed issues:

• Best way to handle the units for output/input (#59)
• Explore the use of Artifacts and BinaryBuilder.jl for automated setup of ML models (#61)
• Document each of the dynamics methods (#77)
• Docstrings for all user-facing functions (#78)
• Create Atoms Documentation (#101)
• parameters.jl in Getting Started (#103)
• Getting started, Model (#104)
• Classical MD (#105)
• Timestep in Getting Started (#106)
• Getting started (#107)
• Getting started: Running ensembles (#108)
• Text for Diabatic Model documentation? (#110)
• NonadiabaticModels, Double Well (#111)
• Nonadiabatic Dynamics, the model (#119)
• Nonadiabatic, Models (#120)
• Nonadiabatic Models: last part (#121)
• Plots: Line 5 (#122)
• Plots, axes Label (#123)
• MDEF (#126)
• LDFA: Gerrits model (#127)
• LDFA running the model (#128)
• Initial Sampling (#130)
• Semiclassical EBK (#131)
• Thermal Hamiltonian Monte (#132)
• Metropolis Hastings, first example (#135)
• Introduction -- Performing Simulations, line 61 (#138)

Merged pull requests:

• Update example in docs (#102) (@jamesgardner1421)
• Update MDEF documentation (#109) (@oadoug)
• Add new atoms page to the documentation (#112) (@jamesgardner1421)
• Update getting_started.md (#113) (@jamesgardner1421)
• Add ensemble info in getting started docs (#114) (@jamesgardner1421)
• Add description of positions and velocities in getting started docs (#115) (@jamesgardner1421)
• Add docs to demonstrate output table format (#116) (@jamesgardner1421)
• Add comment describing the double well model (#117) (@jamesgardner1421)
• Try modifying docs.yml to fix docstring links (#118) (@jamesgardner1421)
• Update index.md (#125) (@juliawestermayr)
• Update ldfa.md (#129) (@smjanke)
• Add extra info to HMC docs (#133) (@jamesgardner1421)
• Update installation instructions (#134) (@jamesgardner1421)
• Update model page with legends/axis labels (#137) (@jamesgardner1421)
• Update getting_started.md (#139) (@juliawestermayr)
• Update ase.md (#140) (@juliawestermayr)
• Update ebk.md (#143) (@juliawestermayr)
• Update hamiltonian.md (#144) (@juliawestermayr)
• Update langevin.md (#145) (@juliawestermayr)
• Update fssh.md (#147) (@juliawestermayr)
• Update nrpmd.md (#148) (@juliawestermayr)
• Update ase.md (#149) (@juliawestermayr)
• Add note to docs explaining default constructor (#150) (@jamesgardner1421)
• Add extra info about the integration algorithms (#151) (@jamesgardner1421)
• Improve model documentation (#152) (@jamesgardner1421)
• Clarify the models docs page (#153) (@jamesgardner1421)
• Clarify wording in docs (#154) (@jamesgardner1421)
• Improve the monte carlo example (#155) (@jamesgardner1421)
• Describe tspan in docs (#156) (@jamesgardner1421)
• Add EBK example (#157) (@jamesgardner1421)
• Update reactive scattering example (#158) (@jamesgardner1421)
• Fix some links and crossreferences (#159) (@jamesgardner1421)
• Update scattering example (#160) (@jamesgardner1421)
• Docs/tully-scattering-example (#161) (@jamesgardner1421)
• Add CMM2 (#166) (@jamesgardner1421)

v0.6.5

NonadiabaticMolecularDynamics v0.6.5

Diff since v0.6.4

Merged pull requests:

• Speed up dynamics output (#100) (@jamesgardner1421)

v0.6.4

NonadiabaticMolecularDynamics v0.6.4

Diff since v0.6.3

Merged pull requests:

• Refactor (#96) (@jamesgardner1421)
• Update documentation (#97) (@jamesgardner1421)
• More documentation updates (#98) (@jamesgardner1421)
• Refactor dynamics output (#99) (@jamesgardner1421)

v0.6.3

NonadiabaticMolecularDynamics v0.6.3

Diff since v0.6.2

Merged pull requests:

• Add Wigner distribution for harmonic oscillator (#94) (@jamesgardner1421)