ur-whitelab hoomd-tf issues

ur-whitelab / 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

30 stars 8 forks source link

issues

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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 2 years ago
0
CGGraph Code

#331 whitead closed 2 years ago
0
Update to real mdanalysis version in requirements & CI

#330 RainierBarrett closed 2 years ago
4
Mapping group tag

#329 whitead closed 2 years ago
0
Addresses Issue 318

#328 whitead closed 2 years ago
1
Added new example notebook

#327 whitead closed 2 years ago
0
Cast high/lo in RBF

#326 whitead closed 2 years ago
0
Update mol_{angle,dihedral,bond_distance} to use tf.gather when cg_positions is a tf.Tensor

#325 RainierBarrett closed 2 years ago
8
Release 2.4

#324 whitead closed 2 years ago
0
RBF only takes ints

#323 whitead closed 2 years ago
1
Port to JAX?

#322 whitead closed 2 years ago
1
Issue 320

#321 whitead closed 2 years ago
0
Docs are failing

#320 whitead closed 2 years ago
5
Added hoomd mapped nlists

#319 whitead closed 2 years ago
2
Documentation links are broken

#318 whitead closed 2 years ago
1
Add mapped nlist

#317 whitead closed 2 years ago
0
Benchmarking via pytest

#316 whitead closed 2 years ago
5
CG Learning Model Runs Very Slowly

#315 RainierBarrett closed 2 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