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ur-whitelab
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hoomd-tf
A plugin that allows the use of Tensorflow in Hoomd-Blue for GPU-accelerated ML+MD
https://hoomd-tf.readthedocs.io
MIT License
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iter_from_trajectory documentation: unit mismatch in 'start' and 'end' keyword arguments
#290
geemi725
closed
3 years ago
1
Update docs
#289
mehradans92
closed
3 years ago
4
Documentation Errors
#288
whitead
closed
3 years ago
0
IBI Example Notebook
#287
whitead
opened
3 years ago
0
Saving/Load
#286
whitead
closed
3 years ago
1
Revised to work with Tensorflow 2.4
#285
whitead
closed
3 years ago
4
Added exclusion lists for compute_nlist
#284
whitead
closed
3 years ago
1
Update iter from traj
#283
mehradans92
closed
3 years ago
1
htf.iter_from_traj does not allow user to choose start and end time in reading traj
#282
mehradans92
closed
3 years ago
0
Exclude bonded interactions from nlist in htf.compute_nlist based of a sparse exclusion list
#281
mehradans92
closed
3 years ago
0
Bumped TF minor version
#280
whitead
closed
3 years ago
0
Benchmarks
#279
whitead
closed
2 years ago
1
Update for compute_pairwise function
#278
mehradans92
closed
3 years ago
0
htf.compute_pairwise does not handle pair types.
#277
mehradans92
closed
3 years ago
0
Adding Jupyter notebooks to CI
#276
hgandhi2411
closed
3 years ago
7
Generate one-hot encoding for bead-type interactions in a CG system
#275
mehradans92
closed
3 years ago
1
Make example notebooks running part of test process
#274
whitead
closed
3 years ago
1
Generate mapped trajectories from Gromacs AA traj files
#273
geemi725
closed
3 years ago
10
Clarify one arg in compute_cg_graph docstring
#272
RainierBarrett
closed
3 years ago
0
Mapping matrix function outputs mass and no-mass weighted mapping matrices
#271
geemi725
closed
3 years ago
1
Read molecules from GROAMCS topol using MDAnalsyis
#270
mehradans92
closed
3 years ago
0
Find molecules from traj
#269
mehradans92
closed
3 years ago
3
Release 2.1
#268
whitead
closed
3 years ago
0
Change universe selection to enable non-mass weighted
#267
whitead
closed
3 years ago
1
Add to mapping example notebook code for writing GSD file
#266
whitead
closed
3 years ago
2
Log update
#265
mehradans92
closed
3 years ago
0
Address issue #263
#264
geemi725
closed
3 years ago
1
Update change log: molecular features
#263
geemi725
closed
3 years ago
1
New release -- 2.1
#262
whitead
closed
3 years ago
0
TF 2.40 Test Fails
#261
whitead
closed
3 years ago
1
Updated hoomd box specification as per box docs in iter_from_trajectory()
#260
hgandhi2411
closed
3 years ago
2
box_size fails with 3D box read from .gsd file
#259
RainierBarrett
closed
3 years ago
2
Issue 257
#258
geemi725
closed
3 years ago
2
update example 9
#257
geemi725
closed
3 years ago
1
Added TF2.4 to test matrix
#256
hgandhi2411
closed
3 years ago
4
Universe sub-system is redefined based on atom group selection in iter_from_traj
#255
mehradans92
closed
3 years ago
1
Universe.trajectory does not get updated based on the atom selection group in iter_from_trajectory
#254
mehradans92
closed
3 years ago
0
Make atom selection more robust in iter_from_trajectory()
#253
hgandhi2411
closed
3 years ago
1
WIP: Documentation on using onnx models
#252
hgandhi2411
closed
3 years ago
1
Input format to mol_features
#251
geemi725
closed
3 years ago
1
Change input format for molecular features
#250
geemi725
closed
3 years ago
1
Implement molecular features for CG graphs
#249
geemi725
closed
3 years ago
3
Methods in utils.py arranged in alphabetical order
#248
geemi725
closed
3 years ago
1
Arrange methods in alphabetical order
#247
geemi725
closed
3 years ago
3
Updated DEVELOPERS
#246
mehradans92
closed
3 years ago
0
Changed copyright to developers
#245
whitead
closed
3 years ago
0
Added MDAnalysis build to matrix
#244
whitead
closed
3 years ago
0
Add MDAnalysis as extra_requires
#243
whitead
closed
3 years ago
1
Added nlist type return option
#242
whitead
closed
3 years ago
0
Copyright
#241
whitead
closed
3 years ago
0
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