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)