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proteneer
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timemachine
Differentiate all the things!
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Equilibrate system with barostat to make test robust
#1275
badisa
closed
5 months ago
0
Batch BDExchangeMove
#1274
badisa
closed
5 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
6 months ago
1
Remove round_up_even when not generating normal noise
#1269
badisa
closed
6 months ago
0
Separate out Noise Buffers
#1268
badisa
closed
6 months ago
3
Move OpenMM imports out of the top level of the file
#1267
badisa
closed
6 months ago
0
Tweak check_chiral_validity docstring
#1266
maxentile
closed
6 months ago
0
Remove test requirements from top level docker
#1265
badisa
closed
5 months ago
0
Update Mypy in CI
#1264
badisa
closed
6 months ago
2
Plot Chiral Heatmap
#1263
badisa
closed
6 months ago
1
Minimal repro showing cyclopropane hydrogens being invertible
#1262
proteneer
closed
5 months ago
1
Distribute on conda-forge?
#1261
mikemhenry
closed
6 months ago
0
Generate HREX Swap moves in a single pass
#1260
badisa
closed
6 months ago
4
Remove pickling of initial states in bisection
#1259
badisa
closed
6 months ago
0
Various bits of clean up
#1258
badisa
closed
6 months ago
0
Issue Building "contains a 128-bit integer, which is not supported in device code"
#1257
mikemhenry
closed
6 months ago
2
Increase which chiral dummy groups can be turned on
#1256
proteneer
closed
6 months ago
2
Improvements for chiral restraints and various bugfixes
#1255
proteneer
closed
7 months ago
5
Add support for specifying an initial mapping
#1254
proteneer
closed
1 month ago
0
Disable flaky nightly.
#1253
proteneer
closed
7 months ago
0
Fix water sampling nightly tests.
#1252
proteneer
closed
6 months ago
0
Reduce memory usage in reference BD exchange movers.
#1251
proteneer
closed
7 months ago
1
Draft: Test clear cache
#1250
jkausrelay
closed
7 months ago
0
Remove jit functions
#1249
badisa
closed
7 months ago
0
Allow non-ligand, non-protein atoms to move beyond min_cutoff
#1248
proteneer
closed
7 months ago
0
Ensure consistent dihedral angle computations with OpenMM and mdanalysis
#1247
proteneer
opened
7 months ago
4
Batch Incremental Weights
#1246
badisa
closed
6 months ago
2
Store NonbondedPairList scales as RealType
#1245
badisa
closed
7 months ago
6
Set ylim for forward rev free energy plots
#1244
badisa
closed
7 months ago
1
Re-enable chiral atom restr
#1243
maxentile
closed
7 months ago
1
Avoid raising secondary exception in DeviceBuffer destructor
#1242
badisa
closed
7 months ago
1
Reduce Memory used for Coordinates in Exchange Moves
#1241
badisa
closed
7 months ago
1
Fixes support for 0 weights in SegmentedWeightedRandomSampler
#1240
badisa
closed
7 months ago
3
Switch to usage of SegmentedSumExp
#1239
badisa
closed
7 months ago
0
SegmentedLogSumExp
#1238
badisa
closed
7 months ago
0
Use different seeds for ExchangeMover RNGs
#1237
badisa
closed
7 months ago
0
Document origin of AM1BCC charges in the repo
#1236
badisa
closed
7 months ago
0
Add SegmentedWeightedSampler
#1235
badisa
closed
7 months ago
2
Batch all noise upfront for ExchangeMoves
#1234
badisa
closed
7 months ago
3
Atom mapping performance improvements
#1233
mcwitt
closed
7 months ago
4
Diagnostics for computing the effective excluded volume
#1232
proteneer
closed
7 months ago
1
Add atom mapping function returning MCS diagnostics
#1231
mcwitt
closed
8 months ago
2
Test has_chiral_atom_flips
#1230
maxentile
closed
8 months ago
2
Add atom mapping filter disallowing flipped planar torsions in core
#1229
mcwitt
closed
8 months ago
0
Bugfix for water sampling at the boundary
#1228
proteneer
closed
8 months ago
5
Add atom mapping filter disallowing flipped torsions in core
#1227
mcwitt
closed
8 months ago
1
Update License Copyright to 2024
#1226
badisa
closed
8 months ago
0
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