Issues

• zero eigenvalue warnings in PI+GLE with newer GLE parameters

  question
  PHOTOX/ABIN#261 · Filter by author stepan-srsen opened on Sep 23, 2026
  3

• Undocumented use of GLE matrices

  documentation
  Task

  PHOTOX/ABIN#260 · Filter by author stepan-srsen opened on Sep 23, 2026
  1

  

• Decouple temp and temp0 keywords

  enhancement
  Task

  PHOTOX/ABIN#246 · Filter by author JanosJiri opened on Jun 16, 2026 · v2.0
  

• Integrate some common GLE matrices into ABIN

  enhancement
  Feature

  PHOTOX/ABIN#244 · Filter by author danielhollas opened on Jun 16, 2026 · v2.0
  1

  

• Print initial coordinates and velocities

  enhancement
  Feature

  PHOTOX/ABIN#243 · Filter by author danielhollas opened on Jun 2, 2026 · v1.2.1
  

• Passing random seed as cmdline argument

  enhancement
  Feature

  PHOTOX/ABIN#222 · Filter by author danielhollas opened on Dec 21, 2025 · v2.0
  

• Investigate code coverage drop

  github_actionstesting
  PHOTOX/ABIN#216 · Filter by author danielhollas opened on Oct 8, 2025

• CI: Unify pfunit build

  github_actions
  PHOTOX/ABIN#205 · Filter by author danielhollas opened on Apr 28, 2025
  3

  

• Reversing momentum at frustrated hops

  enhancement
  Feature

  PHOTOX/ABIN#203 · Filter by author JanosJiri opened on Mar 13, 2025 · v2.0
  1

• Turning off decoherence correction

  bug
  PHOTOX/ABIN#188 · Filter by author JanosJiri opened on Nov 15, 2024 · v2.0
  1

• Document how to run and create new tests

  PHOTOX/ABIN#175 · Filter by author danielhollas opened on Mar 4, 2024 · v1.2.1
  

• Make sure we remove rotations at the beginning of SH trajectories

  PHOTOX/ABIN#154 · Filter by author danielhollas opened on Jan 10, 2023 · v1.2.1

• Include module dependencies in Makefile

  PHOTOX/ABIN#149 · Filter by author danielhollas opened on Oct 18, 2022

• Validate global NHC thermostat, make it default for classical MD?

  enhancement
  PHOTOX/ABIN#130 · Filter by author danielhollas opened on May 4, 2022 · v2.0
  1

• Investigate optimal value of tau0 for NHC thermostat

  enhancement
  PHOTOX/ABIN#129 · Filter by author danielhollas opened on May 4, 2022 · v2.0
  3

• Other schemes for FSSH hopping probability

  enhancement
  PHOTOX/ABIN#128 · Filter by author danielhollas opened on May 2, 2022

• Investigate restart with NHC thermostat

  bug
  PHOTOX/ABIN#113 · Filter by author danielhollas opened on Apr 19, 2022 · v1.2.1
  

• Run ABIN through Valgrind

  testing
  PHOTOX/ABIN#112 · Filter by author danielhollas opened on Apr 18, 2022 · v1.2.1
  1

  

• Custom types for holding simulation state

  refactor
  PHOTOX/ABIN#107 · Filter by author danielhollas opened on Apr 3, 2022

• Better initialization of momenta in GLE-MD

  enhancement
  PHOTOX/ABIN#25 · Filter by author danielhollas opened on Dec 18, 2019

• Adaptive time-step for surface hopping

  enhancement
  PHOTOX/ABIN#19 · Filter by author danielhollas opened on Mar 26, 2016

• Make SHAKE user friendly

  enhancement
  PHOTOX/ABIN#4 · Filter by author danielhollas opened on Jan 6, 2015