Amber-MD pytraj issues - Githubissues

Amber-MD / pytraj

Python interface of cpptraj

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

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Passing a tuple as index to TrajectoryIterator causes memory crash

#1511 pindakaas42 closed 4 years ago
2
residue numbering after striping?

#1510 khoroshyy closed 4 years ago
2
Update run_tests.sh

#1509 hainm closed 4 years ago
1
Build wheels for Python >=3.8 on Linux

#1508 ecederstrand closed 1 month ago
18
Speed of autoimage?

#1507 khoroshyy closed 4 years ago
11
WIP: Fix vector dataset

#1506 drroe closed 2 years ago
12
Implement a timeout

#1504 swails closed 4 years ago
1
Align two molecules within one frame?

#1503 khoroshyy closed 4 years ago
4
loading GROMACS trajectory

#1502 aCompChemist closed 4 years ago
10
Support file buffers as arguments for writing files

#1501 cbouy opened 4 years ago
7
Issue loading in a trajectory pdb

#1500 jschiffe-jnj closed 4 years ago
3
RMSD_perres according to previous frame as ref

#1499 dafwb opened 4 years ago
3
Limited number of LIE calls

#1498 RMeli closed 4 years ago
11
Slicing a Trajectory to one frame returns a Frame instead of a new trajectory

#1497 bradakstx closed 4 years ago
8
WIP: The ReplaceAsterisk() function has been deprecated.

#1496 drroe closed 4 years ago
10
Memory leak?

#1495 RMeli closed 4 years ago
22
PyTraj can't properly write a stripped trajectory to PDB file

#1494 RMeli opened 5 years ago
12
FIX cluster analysis: make sure to write datafiles

#1493 hainm closed 5 years ago
0
cpopvtime is not saving to file

#1492 karlkirschner closed 5 years ago
12
Concatenate trajectories?

#1491 khoroshyy closed 5 years ago
7
Error loading examples

#1490 khoroshyy closed 5 years ago
5
Distance between atoms in pytraj

#1489 diallobakary4 closed 5 years ago
4
Question about PCA?

#1488 diallobakary4 closed 5 years ago
2
FIX getting segmentation fault if loading a trajectory with force but not velocity

#1487 hainm closed 5 years ago
0
Segmentation fault when loading trajectory without mask

#1486 RMeli closed 5 years ago
14
binary build enhancement

#1485 hainm closed 5 years ago
0
A question about superpose function of pytraj

#1484 Juanrong closed 5 years ago
6
ADD hausdorff + permute_dihedrals

#1483 hainm closed 5 years ago
0
WIP: Update Jenkinsfile

#1482 swails closed 5 years ago
0
Quick test with libcpptraj docker image

#1481 swails closed 5 years ago
4
Support Hausdorff distance calculation

#1480 hainm closed 5 years ago
1
update to follow cpptraj change (Use DataSet_integer_mem)

#1479 hainm closed 5 years ago
0
Pytraj needs to handle new disk-cached data sets (CPPTRAJ)

#1478 drroe closed 5 years ago
4
ADD: xtalsymm

#1477 hainm closed 5 years ago
0
Support `xtalsymm`

#1476 hainm closed 5 years ago
1
dealing with mac versions

#1475 hainm closed 5 years ago
0
accept negative indices

#1474 hainm closed 5 years ago
0
Example of passing a trajectory list to pytraj.compute

#1473 hainm closed 5 years ago
0
turn off pypy build for now and turn on py3.7 build

#1472 hainm closed 5 years ago
0
remove stdlibc++

#1471 hainm closed 5 years ago
0
added notes to rmsd doc

#1470 RMeli closed 5 years ago
1
cython 0.29

#1469 hainm closed 5 years ago
1
FIX distance in native contacts

#1468 hainm closed 5 years ago
0
More Explicit RMSD Documentation

#1467 RMeli closed 5 years ago
7
native_contacts returns wrong result

#1466 hainm closed 5 years ago
0
Support frame_indices with negative indexing

#1465 hainm closed 5 years ago
0
Please upgrade auditwheel to 1.9

#1464 ehashman closed 5 years ago
11
how to remove box information in the trajectory?

#1463 autodataming closed 5 years ago
3
iterload prints error messages when told to load empty trajectory

#1462 pindakaas42 closed 6 years ago
4
pt.compute does not take lists of trajectories

#1461 pindakaas42 closed 5 years ago
7

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