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proteneer
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timemachine
Differentiate all the things!
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Adopt dummy values for segmented sumexp that compile in latest cub
#1313
badisa
closed
2 months ago
2
Use fast real to int64 conversion for all recent GPUs
#1312
badisa
closed
2 months ago
0
Avoid reading in an invalid sample, triggering an invalid memory access
#1311
badisa
closed
2 months ago
2
Test additional MCS pruning heuristics if `connected_core = True`
#1310
proteneer
closed
2 months ago
2
Reduce cost of u_kl computation in HREX
#1309
mcwitt
closed
2 months ago
0
Add Potential::execute_batch_sparse
#1308
mcwitt
closed
2 months ago
2
Adds Nightly Memcheck job
#1307
badisa
closed
3 months ago
0
Remove test requirements from top level docker
#1306
badisa
closed
3 months ago
0
Switch to uint32 rather than int_ to avoid warning
#1305
badisa
closed
3 months ago
0
Improve memory throughput of atom by atom
#1304
badisa
closed
3 months ago
0
Sample velocities when setting up initial states
#1303
badisa
closed
3 months ago
0
Avoid setting global numpy PRNG seed
#1302
mcwitt
closed
3 months ago
2
Fixes BDExchange nightly test for #1290
#1301
badisa
closed
3 months ago
0
Improve performance of Vacuum Related Kernels
#1300
badisa
closed
3 months ago
1
Update the Water Sampling Determinism tests
#1299
badisa
closed
3 months ago
0
Improve performance of Vacuum related kernels
#1298
badisa
closed
3 months ago
0
Improves performance of Local MD potentials
#1297
badisa
closed
3 months ago
1
Add benchmark for water sampling
#1296
badisa
closed
3 months ago
0
Increase radius of BRD4 test system
#1295
badisa
closed
3 months ago
0
Improve performance of HREX swap moves
#1294
mcwitt
closed
3 months ago
3
Add utility method to emit RDKit mol from SingleTopology classes
#1293
proteneer
closed
3 months ago
0
Add additional dependencies for mypy in pre-commit
#1292
mcwitt
closed
3 months ago
0
Improve atom mapping heuristic
#1291
proteneer
closed
3 months ago
0
Apply switching fxn
#1290
maxentile
closed
3 months ago
12
Adds OpenFF 2.2.0 forcefield
#1289
badisa
closed
3 months ago
0
Highlight core bonds being formed and broken.
#1288
proteneer
closed
4 months ago
0
Avoid repeatedly instantiating potentials
#1287
badisa
closed
3 months ago
2
Enable Water Sampling in Simulations
#1286
badisa
closed
4 months ago
1
Move switch_fn to attic, add norm'd switch_fn_2
#1285
maxentile
closed
4 months ago
1
add delete to FileClient
#1284
jkausrelay
closed
4 months ago
0
Batch TIBDExchangeMove
#1283
badisa
closed
4 months ago
4
Batch TIBDExchangeMover
#1282
badisa
closed
4 months ago
1
Fixes incorrect selection of water molecule in Targeted Insertion
#1281
badisa
closed
4 months ago
1
Verify why bitwise changed
#1280
badisa
closed
4 months ago
0
Remove print from TIBD and Fix Determism tests
#1279
badisa
closed
4 months ago
0
Update Targeted Bitwise determinism test
#1278
badisa
closed
4 months ago
1
Move some single topology tests to nocuda
#1277
badisa
closed
5 months ago
0
Add in support for reference exchange mover
#1276
badisa
closed
5 months ago
0
Equilibrate system with barostat to make test robust
#1275
badisa
closed
5 months ago
0
Batch BDExchangeMove
#1274
badisa
closed
4 months ago
0
Remove logsumexp of initial weights from compute_initial_weights
#1273
badisa
closed
5 months ago
0
Fix BDExchange Mover Bug
#1272
badisa
closed
5 months ago
0
Stabilize harmonic angles
#1271
proteneer
closed
5 months ago
1
Batch BDExchangeMover
#1270
badisa
closed
5 months ago
1
Remove round_up_even when not generating normal noise
#1269
badisa
closed
5 months ago
0
Separate out Noise Buffers
#1268
badisa
closed
5 months ago
3
Move OpenMM imports out of the top level of the file
#1267
badisa
closed
5 months ago
0
Tweak check_chiral_validity docstring
#1266
maxentile
closed
5 months ago
0
Remove test requirements from top level docker
#1265
badisa
closed
5 months ago
0
Update Mypy in CI
#1264
badisa
closed
5 months ago
2
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