issues
search
bowman-lab
/
enspara
Modeling molecular ensembles with scalable data structures and parallel computing
https://enspara.readthedocs.io
GNU General Public License v3.0
33
stars
16
forks
source link
issues
Newest
Newest
Most commented
Recently updated
Oldest
Least commented
Least recently updated
Exposon init preference
#191
justinrporter
closed
4 years ago
0
Deploy package to anaconda and pypi
#190
Longbowman
closed
4 years ago
9
Exposons, installation docs
#189
justinrporter
closed
3 years ago
0
Fix articles.json installation
#188
justinrporter
closed
4 years ago
0
articles.json not copied by install
#187
rafwiewiora
closed
4 years ago
2
Switch to CircleCI python images for pip tests
#186
justinrporter
closed
4 years ago
0
Add exposons utility function, citation decorator
#185
justinrporter
closed
4 years ago
0
Failed convergence to implied timescales nans
#184
justinrporter
closed
4 years ago
0
Remove joblib from implied timescales function
#183
justinrporter
closed
4 years ago
0
updated mdtraj version to install from conda-forge
#182
Mickdub
closed
5 years ago
0
MSM RMSF
#181
justinrporter
closed
4 years ago
1
mpi4py optional
#180
justinrporter
closed
4 years ago
1
New features regarding OpenMP and compilers, Also CircleCI fixes
#179
Longbowman
closed
4 years ago
9
Bad file extensions in cluster.py's --center-features don't error
#178
justinrporter
opened
5 years ago
2
Committor prob fix
#177
mizimmer90
closed
5 years ago
0
HBond featurization
#176
justinrporter
opened
5 years ago
0
Modify buildbot configuration to fix build
#175
justinrporter
closed
4 years ago
1
RaggedArray in three dimensions fails to identify even array
#174
justinrporter
opened
5 years ago
0
Add joblib dependency
#173
justinrporter
closed
5 years ago
0
ragged array setitem bug fix: setitem with null slice operation
#172
mizimmer90
opened
5 years ago
1
RaggedArray [:] assignment fails
#171
justinrporter
opened
5 years ago
0
Fix ra load warning error
#170
justinrporter
closed
5 years ago
0
Elaborate SharedArray OOM error
#169
justinrporter
closed
5 years ago
0
MPI updates
#168
justinrporter
closed
5 years ago
0
Parallel h5 load
#167
justinrporter
closed
5 years ago
0
Parallel h5 load
#166
justinrporter
closed
5 years ago
0
Weighted mi check
#165
justinrporter
closed
5 years ago
0
RaggedArray third-dimension slice
#164
justinrporter
closed
5 years ago
1
Reraise memory error in loading features, improve output file warnings.
#163
justinrporter
closed
5 years ago
0
Add CARDS tutorial to docs. Other docs improvements.
#162
sukritsingh
closed
5 years ago
0
Helix tools refactor, API updates
#161
justinrporter
closed
4 years ago
1
pocket calculation update
#160
mizimmer90
closed
5 years ago
0
Performance improvements to weighted_mi
#159
justinrporter
closed
5 years ago
0
Fix mdtraj versioning?
#158
justinrporter
closed
5 years ago
0
Change rotamer.py to spaces, add ability to use zero buffer width.
#157
justinrporter
closed
5 years ago
0
UnpickleableException
#156
srgari
closed
5 years ago
17
Beautification of geometry.helix
#155
justinrporter
closed
5 years ago
0
Helix tools
#154
justinrporter
closed
5 years ago
0
Release trajectory data once used in cluster.py
#153
justinrporter
closed
5 years ago
0
Updates to tutorial
#152
justinrporter
closed
5 years ago
0
Improve RA too-short row error message
#151
justinrporter
closed
5 months ago
0
RMSD calculations (linking against mdtraj) in enspara
#150
justinrporter
opened
5 years ago
0
cluster.py output flags fail if no directory is specified
#149
justinrporter
opened
5 years ago
0
Tutorial docs
#148
justinrporter
closed
5 years ago
0
Add entry point script.
#147
justinrporter
closed
5 years ago
0
Fix installation instructions to point to readthedocs
#146
matthew-cruz
closed
5 years ago
2
Build triangle inequality use.
#145
justinrporter
closed
5 years ago
0
Add --cluster-iterations, fix bugs.
#144
justinrporter
closed
5 years ago
0
Create ra module
#143
justinrporter
closed
5 years ago
0
Remove mpi4py import protection
#142
justinrporter
closed
5 years ago
0
Previous
Next