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jdrusso
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msm_we
History-augmented Markov analysis of weighted ensemble trajectories.
https://msm-we.readthedocs.io
MIT License
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Fixes to mamba env building in Actions
#44
jdrusso
closed
1 year ago
1
Merge develop
#43
jdrusso
closed
1 year ago
0
Add function for coarsening and plotting coarse flux profile
#42
jdrusso
closed
1 year ago
1
Detect overcorrection
#41
jdrusso
closed
1 year ago
1
Switch from Workers to Actors
#40
SHZ66
opened
1 year ago
1
Restart bstate weighting
#39
jdrusso
closed
1 year ago
0
Minor Assertion bug fix
#38
SHZ66
closed
1 year ago
2
Parallelism assumes direct `west.h5` file access
#37
jdrusso
opened
1 year ago
1
Don't assume west.cfg filename
#36
jdrusso
opened
1 year ago
0
Handle exceptions from already-augmented segments
#35
jdrusso
closed
1 year ago
1
Rich-style progress bars, some improvements to dimensionality reduction and plugin config
#34
jdrusso
closed
1 year ago
2
Implement ray + joblib for accelerated sklearn
#33
jdrusso
closed
1 year ago
1
Rewrite clustering using Ray Actors
#32
jdrusso
opened
2 years ago
5
Added tests for optimization
#31
jdrusso
closed
2 years ago
0
Allow different optimizations at different iterations
#30
jdrusso
opened
2 years ago
0
Allow optimization at custom intervals
#29
jdrusso
opened
2 years ago
0
Make optimization pcoord extension generic, not SynD specific
#28
jdrusso
opened
2 years ago
1
iPCA hangs
#26
jdrusso
opened
2 years ago
2
Suppress `openmm` import warnings in code using MDAnalysis
#25
jdrusso
closed
2 years ago
2
Allow disabling validation models in haMSM plugin
#24
jdrusso
closed
2 years ago
1
Allow haMSM plugin to use a pre-saved haMSM
#23
jdrusso
opened
2 years ago
0
Handling failed model building
#22
jdrusso
opened
2 years ago
2
Progress bars rebased
#21
jdrusso
closed
2 years ago
2
Progress bars
#20
jdrusso
closed
2 years ago
1
Blend progress bars into rich live display
#19
jdrusso
closed
2 years ago
1
HDF5 framework compatibility
#18
jdrusso
closed
2 years ago
2
Remove all `aggregate` methods
#17
jdrusso
opened
2 years ago
0
Cache pcoord on restart
#16
jdrusso
closed
2 years ago
1
Added coverage
#15
jdrusso
closed
2 years ago
1
Updated msm_we tests with more recent models
#14
jdrusso
closed
2 years ago
0
Add WESTPA HDF5 framework support to augmentation plugin
#13
jdrusso
closed
2 years ago
1
Substantial reorganization
#12
jdrusso
closed
2 years ago
0
Merge in new WESTPA plugins
#11
jdrusso
closed
2 years ago
1
Weighted KMeans, TICA+VAMP, and some performance improvements
#10
jdrusso
closed
2 years ago
0
Support for multiple basis/target states
#9
jdrusso
closed
2 years ago
0
Release/1.1
#8
jdrusso
closed
2 years ago
0
Improved CI workflow
#7
jdrusso
closed
2 years ago
0
Dimreduce none cluster fix
#6
jdrusso
closed
2 years ago
0
fixed dimreducemethod=none errors when using a subset of atoms
#5
jeremyleung521
closed
2 years ago
0
Add Ray tests
#4
jdrusso
opened
3 years ago
0
Remove egregiously duplicated Ray code
#3
jdrusso
closed
2 years ago
0
add choice for prmtop
#2
jeremyleung521
closed
3 years ago
0
Sort out dependencies
#1
jdrusso
closed
3 years ago
1