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v0.0.8.0

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@andthum andthum released this 29 Nov 17:00
· 56 commits to main since this release
v0.0.8.0
55aec15

What's Changed

New features

  • New script discretization/correct_intermittent_dtrj.py that corrects the intermittent behavior of a discrete trajectory by @andthum in #202
  • Scripts discretization/back_jump_prob.py and discretization/back_jump_prob_discrete.py: Return normalization factors by @andthum in #201
  • Functions mdtools.dtrj.back_jump_prob and mdtools.dtrj.back_jump_prob_discrete: Add a new argument return_norm that allows the user to return the normalization factor of the back-jump probability by @andthum in #192
  • misc/dtrj_lifetimes/compare_dtrj_lifetime_methods.py: Additionally calculate lifetimes from the Kaplan-Meier estimate of the survival function by @andthum in #189

Bug fixes

  • Scripts scripts/dynamics/msd_layer_serial.py and scripts/dynamics/msd_layer_parallel.py: Bin the wrapped particle positions in box coordinates instead of Cartesian coordinates to account for potentially fluctuating simulation boxes by @andthum in #203
  • Functions mdtools.dtrj.kaplan_meier and mdtools.dtrj.leave_prob: Fix consistency checks by @andthum in #199
  • Scripts axial_hex_distribution_1nn.py and axial_hex_distribution_2nn.py: Fix the search algorithms for finding the first column(s) and row(s) of a hexagonal lattice when the lattice faces lie (almost) exactly on the edges of the simulation box by @andthum in #197, #198
  • Script dynamics/extract_renewal_events.py: The information about the reference group in the output file was not about the reference but the selection group. Fixed by @andthum in #187
  • Include information about memory consumption in progress bars of some functions in the module mdtools.dtrj by @andthum in #186

Code refactoring

  • Add more consistency checks to the functions mdtools.dtrj.back_jump_prob and mdtools.dtrj.back_jump_prob_discrete by @andthum in #190, #191, #193, #195, #196

Full Changelog: v0.0.7.0...v0.0.8.0