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Amber-MD
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pytraj
Python interface of cpptraj
https://amber-md.github.io/pytraj
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Suppress internal errors?
#1460
CheckerBored
closed
6 years ago
2
PyPI/Conda binaries incompatible with recent glibc versions?
#1459
Olllom
closed
5 years ago
9
Converting between trajectories
#1458
lacoperon
closed
6 years ago
6
Explained Variance for PCA
#1457
lacoperon
closed
5 years ago
3
Write time
#1456
hainm
closed
6 years ago
0
Write trajectory methods with time support in netcdf format
#1455
pindakaas42
closed
6 years ago
2
deprecated crdinfo in write_traj
#1454
hainm
closed
6 years ago
1
solve pca() degenerates input TrajectoryIterator issue
#1453
hongbo-zhu-cn
closed
6 years ago
1
second PCA analysis on the same TrajectoryIterator leads to error
#1452
hongbo-zhu-cn
closed
6 years ago
5
pytraj.pca uses excessive memory
#1451
tuckerburgin
closed
6 years ago
7
Version 2.0.3 installation fails on pip
#1450
Olllom
closed
4 years ago
13
ENH for build_wheel.py: better way to get the wheel name
#1449
hainm
opened
6 years ago
0
turn on osx again.
#1448
hainm
closed
6 years ago
1
add --requires-flink
#1447
hainm
closed
6 years ago
1
fftw option
#1446
hainm
opened
6 years ago
0
Support cphstats
#1445
hainm
opened
6 years ago
0
ENH: checking if file exists (x.pdb.{...}) and code cleanup.
#1444
hainm
closed
6 years ago
0
Segmentation fault on pytra.dssp_allresidues
#1443
hectormartinezdev
closed
4 years ago
13
Overwrite exits with RuntimeError in pt.write_traj
#1442
hectormartinezdev
closed
6 years ago
1
Overwrite not working as expected with pt.write_traj
#1441
hectormartinezdev
closed
6 years ago
1
support writing trajectory for modes analysis
#1440
hainm
closed
3 years ago
1
Fix volmap
#1439
hainm
closed
6 years ago
0
update volmap due to change in cpptraj
#1438
hainm
closed
6 years ago
4
install gfortran on macos
#1437
hainm
closed
6 years ago
8
CMake: set RPATH properly on OS X, fix pytraj OpenMP being built out of order
#1436
multiplemonomials
closed
6 years ago
1
Save a "cpptraj.log" when running cpptraj’s batch mode in pytraj¶
#1435
ZiadaSo
closed
6 years ago
3
fix test (follow https://github.com/Amber-MD/cpptraj/pull/566)
#1434
hainm
closed
7 years ago
0
velocityautocorr: usevelocity -> usecoords
#1433
hainm
closed
7 years ago
0
Cleanup
#1432
hainm
closed
7 years ago
0
Make pytraj work with pypy
#1431
hainm
closed
7 years ago
0
CMake: disable openmp build on Macs
#1430
multiplemonomials
closed
7 years ago
1
fix amber install
#1429
hainm
closed
7 years ago
0
Try not to use bleeding edge versions.
#1428
hainm
closed
7 years ago
1
Cmake openmp fix
#1427
hainm
closed
7 years ago
1
CMake OpenMP Changes
#1426
multiplemonomials
closed
7 years ago
8
Merge changes for cmake-buildscripts v1.1
#1425
multiplemonomials
closed
7 years ago
2
test enhancement and code clean up.
#1424
hainm
closed
7 years ago
0
Radgyr tensor
#1423
hainm
closed
7 years ago
0
radgyr: support tensor option
#1422
hainm
closed
7 years ago
2
TypeError: no default __reduce__ due to non-trivial __cinit__ with cython 0.26
#1421
hainm
closed
7 years ago
4
fix test setup
#1420
hainm
closed
7 years ago
0
Install cleanup (mostly for Windows)
#1419
hainm
closed
7 years ago
3
Fixes for CMake build system
#1418
multiplemonomials
closed
7 years ago
1
another fix
#1417
hainm
closed
7 years ago
0
fix cmake install
#1416
hainm
closed
7 years ago
0
Cython 0.26
#1415
hainm
closed
7 years ago
0
pytraj load does not properly filter by mask for pdb file
#1414
whitleyo
closed
7 years ago
5
SUPPORT: lipidscd + update auto-generated script
#1413
hainm
closed
7 years ago
0
Add one more thing for CMake build system
#1412
multiplemonomials
closed
7 years ago
9
Py36
#1411
hainm
closed
7 years ago
0
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