https://github.com/issp-center-dev/2DMAT/releases/tag/v2.0.0

Release Note

Update from v1.0.1

General

• rearranged the structure of samples directories (#33)
• change TOML python package from toml to tomli (#26)
  • toml is deprecated: we continue a support of this in this version but will drop it in future

Algorithm

• 🆕 pamc (#30)
  • population annealing monte carlo method
• exchange
  • becomes able to specify temperatures by inverse temperature beta (#27)
  • becomes able to calculate multiple replicas in one MPI process (#22)
  • becomes able to search the discrete parameter space as mapper and bayes algorithms via MeshData.txt (#21)
    • for MC update, it needs a neighbor list; py2dmat_neighborlist can generate it.
  • a post-processing script, separateT.py, is absorbed into the main program as a post process (#22)
  • when a replica goes out of bounds, the solver won’t be called (of course, update will be rejected) (#28)
• 🆕 montecarlo (for developers) (#19)
  • base class for Monte Carlo methods
  • exchange and pamc are based on it
  • Downgrade NumPy.Random to the old API (#18)

Solver

• 🆕 sxrd
  • surface x-ray diffraction (SXRD) experiments
  • wrapper for sxrdcalc/sxrdcalc
• 🆕 leed
  • Low Energy Electron Diffraction experiments
  • wrapper for SATLEED
• sim_trhepd_rheed
  • Changed the name of the working directory (#33)
  • Added an option to remove old working directories (#33)