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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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Get colab working, maybe with nlgview
#340
whitead
opened
2 years ago
0
Revisit conda feedstocks for TF
#339
whitead
opened
2 years ago
0
Move benchmarks to this (?)
#338
whitead
opened
2 years ago
0
Set enable_mapped_nlist to expect mapping_fxn to take in box dimensions
#337
RainierBarrett
closed
2 years ago
1
mapping_fxn has no access to HOOMD box
#336
RainierBarrett
closed
2 years ago
5
Simulations using automatic forces slower than expected?
#335
onehalfatsquared
closed
2 years ago
2
Expand documentation of multiple-types
#334
whitead
opened
2 years ago
0
Automatic force computation for system of many particle types
#333
onehalfatsquared
closed
2 years ago
13
Fix tuple typo
#332
RainierBarrett
closed
3 years ago
0
CGGraph Code
#331
whitead
closed
3 years ago
0
Update to real mdanalysis version in requirements & CI
#330
RainierBarrett
closed
3 years ago
4
Mapping group tag
#329
whitead
closed
3 years ago
0
Addresses Issue 318
#328
whitead
closed
3 years ago
1
Added new example notebook
#327
whitead
closed
3 years ago
0
Cast high/lo in RBF
#326
whitead
closed
3 years ago
0
Update mol_{angle,dihedral,bond_distance} to use tf.gather when cg_positions is a tf.Tensor
#325
RainierBarrett
closed
3 years ago
8
Release 2.4
#324
whitead
closed
3 years ago
0
RBF only takes ints
#323
whitead
closed
3 years ago
1
Port to JAX?
#322
whitead
closed
3 years ago
1
Issue 320
#321
whitead
closed
3 years ago
0
Docs are failing
#320
whitead
closed
3 years ago
5
Added hoomd mapped nlists
#319
whitead
closed
3 years ago
2
Documentation links are broken
#318
whitead
closed
3 years ago
1
Add mapped nlist
#317
whitead
closed
3 years ago
0
Benchmarking via pytest
#316
whitead
closed
3 years ago
5
CG Learning Model Runs Very Slowly
#315
RainierBarrett
closed
3 years ago
11
Example Workbook for running CG sims with IBI method
#314
geemi725
opened
3 years ago
0
Release v2.3
#313
whitead
closed
3 years ago
0
Release 2.3
#312
whitead
closed
3 years ago
1
Fixed compute_nlist type bug
#311
whitead
closed
3 years ago
0
Bluehive instructions incorrect
#310
whitead
closed
3 years ago
1
Molecular features- multiple molecules
#309
geemi725
closed
3 years ago
1
Apply molecular features to multiple molecules
#308
geemi725
closed
3 years ago
0
MDAnalysis nlists seem to be asymmetric
#307
whitead
closed
3 years ago
1
Bonds group
#306
mehradans92
closed
3 years ago
1
Issue 304
#305
mehradans92
closed
3 years ago
0
Error in notebook 08. N-Body Neural Force Fields
#304
mehradans92
closed
3 years ago
0
Update docs in mol_features
#303
geemi725
closed
3 years ago
0
Fix compiler error in CI tests
#302
hgandhi2411
closed
3 years ago
0
CI tests
#301
hgandhi2411
closed
3 years ago
0
Wrap vectors in molecular property calculation
#300
geemi725
closed
3 years ago
1
Wrap bond distances when computing molecular properties
#299
geemi725
closed
3 years ago
1
Fixed argument count error
#298
whitead
closed
3 years ago
0
Index Error with 2 Inputs
#297
whitead
closed
3 years ago
0
Update htf.iter_from_traj
#296
mehradans92
closed
3 years ago
0
Fixed tag commands
#295
whitead
closed
3 years ago
1
Issue 293
#294
whitead
closed
3 years ago
0
Compiling Instructions Updates
#293
whitead
closed
3 years ago
1
Added serialization support and more details on model loading and saving
#292
whitead
closed
3 years ago
2
v2.2 Release
#291
whitead
closed
3 years ago
0
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