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bowman-lab
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enspara
Modeling molecular ensembles with scalable data structures and parallel computing
https://enspara.readthedocs.io
GNU General Public License v3.0
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Fixed rng in test that was failing randomly (due to rng seed?)
#239
Justin-J-Miller
opened
2 months ago
0
Updated README and env.yaml to include mpi4py
#238
Justin-J-Miller
closed
3 weeks ago
0
Mpi4py in documentation
#237
upasana-m
closed
3 weeks ago
0
Fix for CARDS angle=360 issue.
#236
lgsmith
closed
2 months ago
7
Subsample features
#235
Justin-J-Miller
closed
2 months ago
1
Add tolerance exit for Kmedoids
#234
Justin-J-Miller
opened
3 months ago
0
Add intermediate write out for kcenters during clustering?
#233
Justin-J-Miller
opened
3 months ago
0
Allow for subsampling of featured trajectories
#232
Justin-J-Miller
opened
3 months ago
2
Add app script to compute per-residue Shannon entropy
#231
sukritsingh
closed
3 months ago
5
Update rtd2
#230
Justin-J-Miller
closed
4 months ago
0
Possibly fixing Readthedocs?
#229
Justin-J-Miller
closed
4 months ago
0
Cleaned up RNG calls in kmedoids function.
#228
Justin-J-Miller
closed
4 months ago
0
Add intermediate saves
#227
Justin-J-Miller
closed
5 months ago
0
Add intermediate saves
#226
Justin-J-Miller
closed
5 months ago
0
Update docs, update auto tests
#225
Justin-J-Miller
closed
4 months ago
2
Nose2py
#224
Justin-J-Miller
closed
5 months ago
4
nose -> pytests?
#223
Justin-J-Miller
closed
5 months ago
4
condense_sidechain_sasas assert -> exception
#222
justinrporter
closed
11 months ago
0
SASA-Exposon calculation problem
#221
H-EKE
closed
11 months ago
2
pockets.py returning None for no-pockets breaks FAST-pockets
#220
Justin-J-Miller
closed
1 year ago
2
Warning when creating ragged arrays
#219
Justin-J-Miller
closed
5 months ago
1
Fixed obsolteted import of 'Iterable' from collections.
#218
lgsmith
closed
1 year ago
1
Enspara problems with Ragged Array flattening
#217
matthew-cruz
closed
1 year ago
3
Issue with ra.py module
#216
BJWiley233
closed
1 year ago
4
Fix tests jan 2022
#215
justinrporter
closed
5 months ago
11
Getting enspara installable on ARM machines
#214
sukritsingh
closed
5 months ago
13
Fret from expt
#213
Justin-J-Miller
closed
5 months ago
3
Fret from expt
#212
Justin-J-Miller
closed
2 years ago
0
Updated synthetic_traj to use rng.choice; this doubles its speed.
#211
lgsmith
closed
2 years ago
4
Fixed module prefixing within test_paths().
#210
lgsmith
closed
5 months ago
1
Fix time clock
#209
lgsmith
closed
3 years ago
1
Paths msmbuilder tpt
#208
lgsmith
closed
3 years ago
7
Change np.hstack to np.concatenate
#207
EllaNguyen1711
opened
3 years ago
8
AttributeError: 'numpy.ndarray' object has no attribute 'toarray'
#206
sbhakat
closed
3 years ago
4
Saving cluster centers with 'trj_filename'
#205
sbhakat
closed
6 months ago
3
enspara not executing correctly
#204
MMLawal
opened
3 years ago
8
Setup.py and documentation question
#203
matthew-cruz
closed
3 years ago
3
Time update
#202
mizimmer90
closed
3 years ago
1
Resolve file not found error when center features path isn't absolute
#201
roblaine
closed
1 year ago
3
Distance measurement as feature input
#200
PeptideSimulator01
opened
4 years ago
0
Pooled clustering followed by reassignment
#199
PeptideSimulator01
closed
5 months ago
1
No topology if different trajectories loaded
#198
PeptideSimulator01
closed
4 years ago
1
Kmedoids warm restart implementation
#197
Mickdub
closed
4 months ago
2
Add extra info about clustering output to tutorial
#196
justinrporter
closed
4 years ago
0
cluster.py fails if paths have no directory spec
#195
justinrporter
opened
4 years ago
3
Number of frames distributed to centroids
#194
PeptideSimulator01
closed
4 years ago
1
Update pocket-detection.rst
#193
alexholehouse
closed
4 years ago
1
updated pockets parallelization and default values
#192
mizimmer90
closed
4 years ago
0
Exposon init preference
#191
justinrporter
closed
4 years ago
0
Deploy package to anaconda and pypi
#190
Longbowman
closed
4 years ago
9
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