Issues

• Add CI to generate cython files and test the build with multiple python versions

  Amber-MD/pytraj#1681 · Filter by author hainm opened on Feb 25, 2025
  

• Segmentation fault with cython >= 3.0

  Amber-MD/pytraj#1671 · Filter by author hainm opened on Nov 24, 2024
  1

• Support numpy 2.1.0

  Amber-MD/pytraj#1667 · Filter by author hainm opened on Sep 6, 2024

• Consider incorporating GraphVampNet into Pytraj

  Amber-MD/pytraj#1664 · Filter by author hainm opened on Jul 9, 2024
  

• Trying to pip install pytraj

  Amber-MD/pytraj#1655 · Filter by author FezokaTurbo opened on May 28, 2024
  1

• pytraj not compatible with OSX-arm64 arch

  bug
  Amber-MD/pytraj#1654 · Filter by author xiki-tempula opened on May 28, 2024

• nh_order_parameters

  bug
  Amber-MD/pytraj#1653 · Filter by author keebborg opened on May 4, 2024
  

• pmap parallel error

  Amber-MD/pytraj#1651 · Filter by author groponp opened on Mar 27, 2024
  6

• pytraj.plot module not found

  Amber-MD/pytraj#1646 · Filter by author muhammadammarzahid opened on Dec 14, 2023
  2

• Make binary wheel for pytraj?

  Amber-MD/pytraj#1645 · Filter by author hainm opened on Dec 8, 2023
  5

• hbond pmap_mpi output format

  improvement
  Amber-MD/pytraj#1644 · Filter by author Llauset opened on Dec 5, 2023
  7

• Installation error of pytraj with pip

  Amber-MD/pytraj#1629 · Filter by author RajarshiRay25 opened on Apr 9, 2023
  4

• calculated basepair matches in pytraj

  Amber-MD/pytraj#1627 · Filter by author cloudella48 opened on Mar 27, 2023
  2

• wrong major groove calculation

  Amber-MD/pytraj#1626 · Filter by author cloudella48 opened on Mar 20, 2023
  8

• Support trajin -type option for loading trajectory?

  new_options
  Amber-MD/pytraj#1621 · Filter by author hainm opened on Jan 12, 2023
  

• Incorrect box dimensions when writing .rst7 from .dcd

  Amber-MD/pytraj#1620 · Filter by author emmeburgin opened on Dec 24, 2022
  4

• Amber22 installation: "source /home/xxxx/amber22/amber.sh" and "make test.serial" errors

  Amber-MD/pytraj#1619 · Filter by author ursulap opened on Dec 13, 2022
  4

• Build pytraj error when installing Amber22

  Amber-MD/pytraj#1618 · Filter by author ursulap opened on Dec 10, 2022
  3

• write_traj problem when selecting a mask and specific frames

  bug
  Amber-MD/pytraj#1616 · Filter by author krlitros87 opened on Oct 11, 2022
  1

• Having a new error. I tried some solutions but didn't work.

  Amber-MD/pytraj#1613 · Filter by author jafarhayat opened on Sep 14, 2022
  1

• TypeError: no default __reduce__ due to non-trivial __cinit__ pmap/watershell

  Amber-MD/pytraj#1612 · Filter by author krlitros87 opened on Aug 31, 2022
  6

• Several vulnerabilities in the C library which pytraj depends on. Could you help upgrade to patch versions?

  Amber-MD/pytraj#1607 · Filter by author JoeGardner000 opened on Apr 5, 2022
  3

• Error with derived trajectories

  bug
  Amber-MD/pytraj#1606 · Filter by author thepoole opened on Mar 28, 2022
  1

• Error in output when writing to .rst7 file

  Amber-MD/pytraj#1604 · Filter by author sbkoby23 opened on Mar 17, 2022
  9

• Reporting issue as installer requests

  Amber-MD/pytraj#1601 · Filter by author swettrj opened on Mar 6, 2022
  2