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IRL2
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nanover-server-py
https://irl2.github.io/nanover-docs/#
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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
Add OpenMM tutorial notebooks
#216
hjstroud
closed
3 months ago
0
Non-reporter Omni OMM
#215
Ragzouken
closed
3 months ago
0
Update mda tutorials
#214
rhoslynroebuck
closed
3 months ago
0
Missing an OmniRunner tutorial notebook
#213
hjstroud
closed
1 month ago
2
Docstrings
#212
mcsloy
closed
3 months ago
0
Tutorial notebooks using soon-to-be deprecated runners
#211
rhoslynroebuck
closed
1 month ago
1
ase-omm runner notebooks need renaming
#210
rhoslynroebuck
closed
1 month ago
0
openmm_neuraminidase notebook (ASE examples) does not make it clear that the dynamics are not read from xml
#209
rhoslynroebuck
closed
2 weeks ago
1
Cannot specify simulation parameters with ASE-OMM CLI
#208
rhoslynroebuck
closed
3 weeks ago
1
Exclude interaction energy from potential energy
#207
Ragzouken
closed
3 months ago
0
Refactor OMM Reporter
#206
Ragzouken
closed
3 months ago
0
Define selections per simulation on OmniRunner
#205
Ragzouken
closed
3 weeks ago
2
Update contributors file
#204
rhoslynroebuck
closed
3 months ago
0
Want to be able to fix/re-center the box position
#203
phuddha
opened
3 months ago
0
Optionally add particle velocities and forces to FrameData
#201
hjstroud
closed
3 months ago
0
Move NGLView notebook to fundamentals directory
#200
rhoslynroebuck
closed
3 months ago
0
add imd force automatically in omni's omm
#199
Ragzouken
closed
4 months ago
1
Go through ASE notebooks
#198
hjstroud
closed
1 month ago
1
Add more example notebooks for OpenMM
#197
hjstroud
closed
3 months ago
0
OpenMM Omni runner won't run without explicitly adding IMD force in example `OpenMM runner` Jupyter notebook
#196
hjstroud
closed
3 months ago
2
Run through MDAnalysis LSD notebook
#195
hjstroud
closed
3 months ago
0
Duplicate MDAnalysis notebook
#194
hjstroud
closed
3 months ago
0
Rerun and update Fundamentals notebooks
#193
hjstroud
closed
4 weeks ago
1
Some of the visualisation options may not work
#192
hjstroud
opened
4 months ago
2
Replace old CLIs with notice to use `nanover-omni` instead
#191
Ragzouken
closed
3 months ago
0
May be able to avoid need for user adding IMD force manually
#190
Ragzouken
closed
3 months ago
1
Error handling/reporting in OmniRunner
#189
Ragzouken
closed
3 months ago
0
Update documentation URL in README
#188
rhoslynroebuck
closed
4 months ago
0
Jupyter notebook with UI equivalent to rust server for starting up OmniRunner
#187
Ragzouken
opened
4 months ago
0
Remove old runners
#186
Ragzouken
closed
1 month ago
0
Replicate old runner tests in omni
#185
Ragzouken
closed
4 months ago
0
LAMMPS tutorial not working
#184
rhoslynroebuck
closed
1 month ago
3
Remove old runners
#183
Ragzouken
closed
4 months ago
0
~20fps bottleneck in rust and/or python server?
#182
Ragzouken
closed
2 weeks ago
3
`nanover-ase-omm` and `nanover-omm-server` via OmniRunner instead of older runners
#181
Ragzouken
closed
4 months ago
3
Fix nanover-omni cli pointing to wrong script
#180
Ragzouken
closed
4 months ago
0
Update README.md to use nanover-omni cli
#179
Ragzouken
closed
4 months ago
0
Use OmniRunner instead of OpenMMRunner
#178
Ragzouken
closed
4 months ago
0
Improve OpenMM parsing and error reporting
#177
Ragzouken
closed
4 months ago
0
Deprecate runners in favour of nanover-omni
#176
Ragzouken
closed
3 weeks ago
0
LAMMPS implementation for nanover-omni
#175
Ragzouken
closed
1 month ago
1
nanover-omni needs documentation and examples
#174
Ragzouken
closed
2 months ago
1
Change OpenMM cli force-interval default to 5 to match rust server
#173
Ragzouken
closed
4 months ago
0
OpenMM command line defaults to frame_interval = 5, force_interval = 10
#172
hjstroud
closed
4 months ago
0
Review setup.py files
#171
Ragzouken
closed
1 month ago
3
avoid frame_index 0 in mdanalysis trajectory example notebook
#170
Ragzouken
closed
4 months ago
0
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