Amber-MD pytraj issues - Githubissues

Amber-MD / pytraj

Python interface of cpptraj

https://amber-md.github.io/pytraj

170 stars 38 forks source link

issues

Newest

Newest Most commented Recently updated Oldest Least commented Least recently updated

Pipes not properly closing after pytraj.energy_analysis.lie?

#1561 tuckerburgin closed 3 years ago
3
Matrix Distance not working as expected

#1560 dylanabramson33 closed 3 years ago
4
load_MDAnalysis fails

#1559 tclick closed 4 years ago
3
Accept filename with white space

#1558 hainm closed 4 years ago
0
Bug: Issue loading trajectory files from path with white spaces

#1557 gundelach closed 4 years ago
11
nastruct: add post_process

#1556 hainm closed 4 years ago
0
test python 3.8 with latest cpptraj

#1555 hainm closed 4 years ago
0
issue-1553: pt.compute does not raise error when there is a error

#1554 hainm closed 4 years ago
0
pt.compute does not raise error when names appear more then once

#1553 pindakaas42 closed 4 years ago
2
Internal Cpptraj Error not counted as test error.

#1552 drroe opened 4 years ago
1
Cleanup and bugfixes

#1551 hainm closed 4 years ago
0
Update pytraj for new cpptraj molecule handling

#1550 drroe closed 4 years ago
4
macos: fatal error: 'ios' file not found

#1549 hainm closed 2 years ago
1
pytraj.analysis.rmsd.rmsd is not working : calculating rmsd without fitting

#1548 ankitganeshpurkar closed 4 years ago
6
Fix Jcoupling test

#1547 drroe closed 4 years ago
1
Question about use Jupyter notebook remotely

#1546 ZihanChen1995 closed 4 years ago
2
Trajectory mask with only solvent molecules?

#1545 markperri closed 4 years ago
3
Modified bases Analysis

#1544 Manish315 closed 4 years ago
2
Fix disappearing forces when slicing

#1543 hichiaty closed 4 years ago
1
Import Issue

#1542 hl2500 closed 4 years ago
8
code clean (boring stuff)

#1541 hainm closed 4 years ago
0
FIX: Redeclaration of the instance in Topology.bonds

#1540 c56pony closed 4 years ago
3
FIX memory leak in stripping

#1539 hainm closed 4 years ago
0
FIX some fancy indexing

#1538 hainm closed 4 years ago
0
FIX load_parmed: box

#1537 hainm closed 4 years ago
1
Fixed problem with angle_indices of pytraj.topology.topology.Topology

#1536 c56pony closed 4 years ago
1
remove warnings about numpy

#1535 c56pony closed 4 years ago
4
ADD a test for pytraj.topology.topology.Topology.to_parmed

#1534 c56pony closed 4 years ago
1
WIP: remove runtime error in pytraj.topology.topology.Topology.to_parmed.

#1533 c56pony closed 4 years ago
2
Fixed problem with bonded_indices() method of pytraj.Atom class

#1532 c56pony closed 4 years ago
1
Problem with bonded_indices() method of pytraj.Atom class.

#1531 c56pony closed 4 years ago
0
test python 3.8/macos/cython 0.29.16

#1530 hainm closed 4 years ago
0
WIP: Fixes to support building Python 3.8 wheels

#1529 ecederstrand closed 4 years ago
8
Pointers needed for slicing trajectory and topology together

#1528 slochower closed 4 years ago
26
carving closest solvent

#1527 craldaz closed 4 years ago
2
dssp kills kernel in Jupyter notebook

#1526 dafwb closed 4 years ago
6
Toplogy.residue() is broken

#1525 pindakaas42 closed 4 years ago
9
Fix mpirun

#1524 hainm closed 4 years ago
0
Document setup, install and test requirements

#1523 ecederstrand closed 4 years ago
5
Record install requirements

#1522 ecederstrand closed 4 years ago
6
pt.Trajectory does not load file lists

#1521 pindakaas42 closed 4 years ago
4
slicing of pt.TrajectoryIterator traj[:-1] creates MemoryError

#1520 pindakaas42 closed 4 years ago
11
Plotting of parameters obtained from Nastruct and Multidihedral

#1519 Manish315 closed 4 years ago
15
pt.closest with dtype='trajectory' takes forever to run

#1518 khoroshyy closed 4 years ago
5
pt.compute 'distance' calcuates nan or zeros with pt.Trajectory

#1517 pindakaas42 closed 4 years ago
8
Add Python 3.7 and 3.8 support

#1516 ecederstrand closed 4 years ago
12
writing trajectoreis deletes time information

#1515 pindakaas42 closed 4 years ago
5
PBC box information not loaded in `load_parmed` function

#1514 wwilla7 closed 4 years ago
4
importing Trajectory in load_mdtraj

#1513 wwilla7 closed 4 years ago
1
TrajectoryIterator: boolean index arraylike does not work

#1512 pindakaas42 closed 4 years ago
24

Previous Next