Amber-MD/pytraj

Issues

• Support numpy 2.1.0

  #1667 opened 2 months ago by hainm
  0

• Abnormal coordinate values after autoimage

  #1665 opened 3 months ago by Serious-Huang
  1

• Consider incorporating GraphVampNet into Pytraj

  #1664 opened 4 months ago by hainm
  0

• pytraj not compatible with OSX-arm64 arch

  #1654 opened 5 months ago by xiki-tempula
  0

• Trying to pip install pytraj

  #1655 opened 5 months ago by FezokaTurbo
  1

• nh_order_parameters

  #1653 opened 6 months ago by keebborg
  0

• How do I import pytraj?

  #1652 opened 7 months ago by d-beltran
  4

• pmap parallel error

  #1651 opened 7 months ago by groponp
  6

• Make binary wheel for pytraj?

  #1645 opened a year ago by hainm
  5

• Pytraj nastruct needs to be updated to handle [nxyz] data

  #1624 opened 10 months ago by drroe
  9

• pytraj segmentation fault with cython 3.0 and cpptraj commit f1d21f688de5ea5c55e650abe6efdbc352bdc613

  #1648 opened 10 months ago by hainm
  1

• Reporting Issues with Pytraj using tutorials

  #1647 opened 10 months ago by PhiMykah
  28

• Add multipucker action

  #1599 opened 3 years ago by hainm
  2

• ModuleNotFoundError: No module named 'pytraj.core.topology_objects'

  #1637 opened 10 months ago by JSurayut
  15

• pytraj.pca error

  #1614 opened 10 months ago by gayatripanda5
  1

• pytraj.plot module not found

  #1646 opened a year ago by muhammadammarzahid
  2

• hbond pmap_mpi output format

  #1644 opened a year ago by Llauset
  7

• Help: error building pytraj native library when make install 91%

  #1639 opened a year ago by kinfunny
  10

• Function to find the atoms of a given mask that appear in a region of xyz coordinate space?

  #1640 opened a year ago by sastrys1
  10

• Spurious Test Failures with Cpptraj

  #1633 opened a year ago by drroe
  9

• Has anyone tried a Python 3.11 conda package build yet?

  #1632 opened a year ago by swails
  11

• energy_decompostion throws "Fortran runtime error: Bad value during integer read"

  #1630 opened 2 years ago by spadavec
  1

• wrong major groove calculation

  #1626 opened 2 years ago by cloudella48
  8

• Installation error of pytraj with pip

  #1629 opened 2 years ago by RajarshiRay25
  4

• calculated basepair matches in pytraj

  #1627 opened 2 years ago by cloudella48
  2

• Typo in Output of _explain() Function

  #1623 opened 2 years ago by bdemir09
  1

• Support trajin -type option for loading trajectory?

  #1621 opened 2 years ago by hainm
  0

• Incorrect box dimensions when writing .rst7 from .dcd

  #1620 opened 2 years ago by tuckerburgin
  4

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

  #1619 opened 2 years ago by ursulap
  4

• Build pytraj error when installing Amber22

  #1618 opened 2 years ago by ursulap
  3

• Mask selection on topology causes memory leak

  #1615 opened 2 years ago by tonyyzy
  4

• write_traj problem when selecting a mask and specific frames

  #1616 opened 2 years ago by krlitros87
  1

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

  #1613 opened 2 years ago by jafarhayat
  1

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

  #1612 opened 2 years ago by krlitros87
  6

• Reading velocities and forces from trr file

  #1610 opened 2 years ago by gmonet
  5

• Error in output when writing to .rst7 file

  #1604 opened 3 years ago by sbkoby23
  9

• Energy analysis with PBSA

  #1605 opened 2 years ago by thepoole
  2

• autoimage too many open files

  #1609 opened 3 years ago by shalkya
  4

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

  #1607 opened 3 years ago by JoeGardner000
  3

• Error with derived trajectories

  #1606 opened 3 years ago by thepoole
  1

• Reporting issue as installer requests

  #1601 opened 3 years ago by swettrj
  2

• dihedralrms

  #1600 opened 3 years ago by hainm
  0

• Not Compatible with Python >3.8?

  #1591 opened 3 years ago by hl2500
  8

• What does the data print out from command pt.matrix.dist(traj,'@CA') represent?

  #1594 opened 3 years ago by TianmingQu
  2

• Convert dcd and pdb to .np and .parm7 file

  #1582 opened 3 years ago by TianmingQu
  23

• Print out the PCs in PCA results

  #1592 opened 3 years ago by TianmingQu
  2

• Using masks with numeric residues?

  #1593 opened 3 years ago by markperri
  15

• A question about pytraj.align

  #1588 opened 3 years ago by 1heman
  1

• mass-weighted PCA: Eigenvalue Dimension and Descending Order

  #1586 opened 3 years ago by igorsdub
  5

• Atom mask selection not working for TrajectoryIterator

  #1587 opened 3 years ago by igorsdub
  2