Issues

• error in NAMD test

  bugNAMDtesting
  Bug

  alchemistry/alchemlyb#473 · Filter by author orbeckst opened on Oct 31, 2026
  1

• fix mypy type check

  CIhelp wanted
  alchemistry/alchemlyb#460 · Filter by author orbeckst opened on Jun 1, 2026

• FAILED src/alchemlyb/tests/parsing/test_lammps.py::test_u_nk on Ubuntu runners

  bugLAMMPSparsers
  Bug

  alchemistry/alchemlyb#458 · Filter by author orbeckst opened on May 30, 2026
  1

• Issue with NAMD IDWS fep?

  NAMDneed more information
  alchemistry/alchemlyb#435 · Filter by author danielguion opened on Jul 29, 2025
  3

• Amber alchemical Error：The floating-point precision of lambda cannot be inconsistent

  AMBERneed more information
  alchemistry/alchemlyb#425 · Filter by author ECNUwangjn opened on Nov 13, 2024
  3

• Parser for openmmtools

  parsers
  alchemistry/alchemlyb#414 · Filter by author schuhmc opened on Sep 24, 2024

• check low-coverage files

  help wantedtesting
  alchemistry/alchemlyb#409 · Filter by author orbeckst opened on Sep 19, 2024

• Deprecate pyarrow dependency as for pandas 3.0

  persistence
  alchemistry/alchemlyb#343 · Filter by author xiki-tempula opened on Jan 3, 2024

• AMBER2022 - DV/DL=0.000 with lambda scheduling

  AMBERparsers
  alchemistry/alchemlyb#242 · Filter by author DrDomenicoMarson opened on Sep 26, 2022
  10

• Consistent use of logger?

  help wantedlogging
  alchemistry/alchemlyb#233 · Filter by author DrDomenicoMarson opened on Sep 19, 2022
  4

• A problem of file parsing for simulations with multiple coupled states

  parsers
  alchemistry/alchemlyb#102 · Filter by author weitse-hsu opened on May 16, 2020
  3

• A problem with slicing in subsampling

  preprocessors
  alchemistry/alchemlyb#95 · Filter by author weitse-hsu opened on Jan 24, 2020
  6

• Subsampling documentation

  docs
  alchemistry/alchemlyb#91 · Filter by author Bernadette-Mohr opened on Dec 3, 2019
  4

• Port in plotting/analysis functionality from alchemical-analysis and yank

  enhancementhelp wanted
  alchemistry/alchemlyb#73 · Filter by author davidlmobley opened on Mar 21, 2019
  7

• Gromacs EDR reader

  enhancementGROMACShelp wantedparsers
  alchemistry/alchemlyb#67 · Filter by author orbeckst opened on Nov 15, 2018
  8

• Improve docs by giving multidimensional example for GROMACS

  docsGROMACS
  alchemistry/alchemlyb#63 · Filter by author davidlmobley opened on Oct 22, 2018
  4

• list features to be moved from alchemical-analysis to alchemlyb

  alchemistry/alchemlyb#54 · Filter by author orbeckst opened on Jan 16, 2018
  4

  

• Expand TI estimator doc page

  docsestimators
  alchemistry/alchemlyb#29 · Filter by author dotsdl opened on May 28, 2017
  1

• CHARMM parsers

  help wantedparsers
  alchemistry/alchemlyb#9 · Filter by author dotsdl opened on Feb 6, 2017
  6

• OpenMM parsers

  help wantedparsers
  alchemistry/alchemlyb#8 · Filter by author dotsdl opened on Feb 6, 2017
  9