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MDAnalysis
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pmda
Parallel algorithms for MDAnalysis
https://www.mdanalysis.org/pmda/
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DensityAnalysis and RMSF start/stop/step Issue Fix
#111
nawtrey
closed
4 years ago
0
RDF tests fail
#110
orbeckst
closed
4 years ago
3
DensityAnalysis Normalization Fix
#109
nawtrey
closed
4 years ago
2
DensityAnalysis Normalization
#108
nawtrey
closed
4 years ago
6
Consolidate root-mean-square functions
#107
nawtrey
closed
4 years ago
3
release 0.3.0
#106
orbeckst
closed
4 years ago
3
Add REU Paper Reference to RMSF, DensityAnalysis
#105
nawtrey
closed
5 years ago
1
RMSD, RMSF, DensityAnalysis Documentation Update
#104
nawtrey
closed
5 years ago
0
Move RMSF into pmda.rms
#103
nawtrey
closed
4 years ago
2
check scheduler names
#102
orbeckst
closed
4 years ago
2
Update citation
#101
VOD555
closed
5 years ago
4
Update with scipy2019 paper citation
#100
VOD555
closed
5 years ago
1
Add cdf function to InterRDF
#99
VOD555
closed
4 years ago
11
update with SciPy paper citation
#98
orbeckst
closed
5 years ago
1
Parallel RMSF
#97
nawtrey
closed
5 years ago
19
Density Docs
#96
nawtrey
closed
5 years ago
2
Hydrogen bonds analysis using PMDA
#95
nawelmele
closed
4 years ago
0
store block information
#94
VOD555
closed
5 years ago
2
Parallel density function
#93
nawtrey
closed
5 years ago
8
Add rmsf
#92
nawtrey
closed
5 years ago
2
add io and compute block time
#91
VOD555
closed
5 years ago
2
parallelize RMSF
#90
orbeckst
closed
5 years ago
1
store block information
#89
orbeckst
closed
5 years ago
0
vstack vs hstack
#88
orbeckst
closed
5 years ago
5
default vstack in _conclude() fails with scalar per frame data
#87
orbeckst
closed
5 years ago
8
Add IO and computation time per block in timing
#86
VOD555
closed
5 years ago
1
release 0.2.1
#85
orbeckst
closed
5 years ago
2
Fix decorator 83
#84
orbeckst
closed
5 years ago
1
LeafletFinder tests started failing with "MarkDecorator"
#83
orbeckst
closed
5 years ago
0
add new timers for "map" process and time for blocks to start working
#82
VOD555
closed
5 years ago
6
LeafletFinder should work with distributed scheduler
#81
orbeckst
opened
5 years ago
1
fixes for leafletfinder
#80
orbeckst
closed
5 years ago
1
distributed.client error with atomgroup or universe type self attribute
#79
VOD555
opened
5 years ago
1
updated docs with explicit scheduler setting example
#78
orbeckst
closed
5 years ago
3
add @mimischi to authors
#77
orbeckst
closed
5 years ago
6
LeafletFinder issues
#76
orbeckst
opened
5 years ago
10
balance block sizes (#71)
#75
orbeckst
closed
5 years ago
4
conda package
#74
orbeckst
closed
5 years ago
4
updating AtomGroups are silently ignored and don't work
#73
orbeckst
closed
5 years ago
1
Extend Parallel Leaflet Finder to take Periodic Boundary Conditions into account
#72
iparask
opened
5 years ago
0
Fail to assign trajectory to the last block
#71
VOD555
closed
5 years ago
1
Add InterRDF_s
#70
VOD555
closed
5 years ago
6
Fix 47 pleafletfinder
#69
iparask
closed
5 years ago
18
Use future API to support parallel AlignTraj
#68
kain88-de
opened
5 years ago
0
Explore Dask MPI interface
#67
kain88-de
opened
5 years ago
0
update to dask 0.18.0
#66
kain88-de
closed
5 years ago
28
use pickle of ag to transport information
#65
kain88-de
closed
4 years ago
10
Fix stacking of results
#64
mimischi
closed
5 years ago
1
Replace distance array with capped distances
#63
VOD555
closed
5 years ago
1
InterRDF should use new capped distance function
#62
kain88-de
closed
5 years ago
0
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