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IRL2
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nanover-server-py
https://irl2.github.io/nanover-docs/#
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remove last mpi4py references
#266
Ragzouken
closed
1 month ago
0
Provide system temperature
#265
Ragzouken
opened
1 month ago
2
Remove unmaintained lammps package
#264
Ragzouken
closed
1 month ago
0
Remove LAMMPS support since it is no longer maintained and not properly tested
#263
Ragzouken
closed
1 month ago
0
Specify conda dependencies at environment creation
#262
Ragzouken
closed
3 weeks ago
3
Issue using grpcio-tools 1.62 and above -- not caught by automated tests
#261
rhoslynroebuck
opened
1 month ago
2
Revert "Don't use old grpcio-tools"
#260
Ragzouken
closed
1 month ago
1
Test_next_simulation_increments_counter failing
#259
phuddha
opened
1 month ago
1
Adding non-expert input files from "Flexible Docking" paper
#258
ludovicaisa
closed
1 month ago
1
Dependency issue when installing nanover-server via conda
#257
rhoslynroebuck
closed
3 weeks ago
3
Notebook demonstrating multiple simulations in a single `OmniRunner` instance
#256
Ragzouken
opened
1 month ago
0
Update ASE-OpenMM tutorial notebooks
#255
hjstroud
closed
1 month ago
3
Tests could be simplified / less redundant if we had utilities for constructing dummy systems
#254
Ragzouken
opened
1 month ago
0
Calculate work done by user for OpenMM simulations
#253
hjstroud
closed
1 month ago
3
Don't use old grpcio-tools
#252
Ragzouken
closed
1 month ago
1
improve reliability of essd tests
#251
Ragzouken
closed
1 month ago
0
Update developer install to modern package toml
#250
Ragzouken
closed
1 month ago
4
Test adjustments
#249
Ragzouken
closed
1 month ago
0
"Protobuf gencode version 5.27.2 is older than the runtime version 5.28.2" (Mac OS)
#248
phuddha
opened
1 month ago
5
Deprecation warnings compiling nanover-protocol
#247
phuddha
closed
1 month ago
1
Skip LAMMPS tests on windows due to crashes, lengthen ESSD service removal time, run LAMMPS tests on dynamic port
#246
Ragzouken
closed
1 month ago
0
Non-omm ase
#245
Ragzouken
closed
1 month ago
2
Slightly improve docstrings for Omni
#244
Ragzouken
closed
1 month ago
0
Missing temperature from FrameData
#243
hjstroud
opened
2 months ago
0
Fix/update nanover diagrams in fundamentals
#242
Ragzouken
closed
1 month ago
1
ASE simulations that don't use OpenMM don't have a simulation class suitable for the OmniRunner
#241
hjstroud
closed
1 month ago
2
Fix DCD reporter section of example notebook
#240
hjstroud
closed
2 months ago
0
Cannot attach DCD reporter without loading the simulation first (examples)
#239
hjstroud
closed
2 months ago
1
Add a notebook explaining recording and replaying in NanoVer
#238
hjstroud
closed
2 months ago
1
Restructure fundamentals directory
#237
hjstroud
closed
2 months ago
0
Missing tests for NGLClient
#236
hjstroud
opened
2 months ago
0
Fix broken links to Tutorials docs page in README
#235
rhoslynroebuck
closed
2 months ago
0
Update README
#234
rhoslynroebuck
closed
2 months ago
3
Missing molecules from first #n frames of saved trajectory using DCDreporter with OpenMM
#233
ludovicaisa
opened
2 months ago
5
Use correct frame method for omni's ase omm
#232
Ragzouken
closed
2 months ago
1
Add NGLClient to NanoVer as a module
#231
hjstroud
closed
2 months ago
1
ASEOpenMMSimulation/OmniRunner not working properly
#230
hjstroud
closed
2 months ago
0
Update description of `OpenMMSimulation` class
#229
hjstroud
closed
3 months ago
0
Fix MDAnalysis force units when loading NanoVer trajectory as an MDAnalysis Universe
#228
hjstroud
closed
3 months ago
0
Units of forces are incorrect for NanoVer system and user forces when using MDAnalysis
#227
hjstroud
closed
3 months ago
0
Add MDAnalysis/NanoVer notebook for analysis of NanoVer recordings
#226
hjstroud
closed
3 months ago
1
Clear state keys relevant to recording when looping playback
#225
Ragzouken
opened
3 months ago
0
Outdated description of OpenMMSimulation class in polyalanine notebook
#224
hjstroud
closed
3 months ago
0
Remove total energy field from FrameData for OpenMM
#223
hjstroud
closed
3 months ago
0
Report particle forces without user forces included
#222
Ragzouken
closed
3 months ago
0
Omni playback reset should remove state that it added
#221
Ragzouken
opened
3 months ago
0
Docstrings for OmniRunner etc
#220
Ragzouken
closed
3 months ago
0
Create getting_started.ipynb
#219
rhoslynroebuck
closed
3 months ago
0
Investigate `getState` performance and whether some calls can be merged
#218
Ragzouken
opened
3 months ago
3
non-reporter omm
#217
Ragzouken
closed
3 months ago
0
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