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MDAnalysis
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pmda
Parallel algorithms for MDAnalysis
https://www.mdanalysis.org/pmda/
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Fix handling results array for multiple blocks.
#161
camKD
opened
2 weeks ago
0
replace numpy aliases with strings of the dtypes
#160
GregorySchwing
opened
1 year ago
0
Incompatible with Numpy 1.24.1
#159
GregorySchwing
opened
1 year ago
0
Pip and conda distributions don't have H-Bond Analysis
#158
GregorySchwing
opened
1 year ago
0
AttributeError: Atom has no attribute indices. Do you mean index
#157
Dan-Burns
closed
2 years ago
2
Uniform analysis results with MDA
#156
RMeli
opened
2 years ago
1
Any performance comparison between dask and multprocessing?
#155
appassionate
closed
2 years ago
2
pmda.density not compatible to MDA 2.0.0
#154
appassionate
opened
2 years ago
1
test if PMDA runs on Windows
#153
orbeckst
opened
2 years ago
1
drop Python 2.7 support
#152
orbeckst
opened
2 years ago
5
[CI] switch from Travis CI to GitHub actions
#151
orbeckst
opened
2 years ago
7
sitemap.xml contains broken links
#150
orbeckst
closed
2 years ago
0
Printing of hydrogen bonding analysis results using mdanalysis
#149
Gojja
closed
2 years ago
2
test compatibility with MDAnalysis 2.0.0
#148
orbeckst
opened
2 years ago
0
Error when running `AnalysisFromFunction()` on more processes than frames
#147
luponzo86
opened
3 years ago
3
MAINT: Switch from Travis to Github actions as CI provider
#146
IAlibay
opened
3 years ago
1
add forgotten h-bond analysis docs
#145
orbeckst
closed
3 years ago
1
Bad Performance of Parallelization with On-the-fly Transformation
#144
yuxuanzhuang
opened
3 years ago
10
Travis breaks due to matplotlib 3.3
#143
yuxuanzhuang
closed
4 years ago
0
Remove pytest-pep8
#142
yuxuanzhuang
closed
4 years ago
2
Add test and fix for uneven blocks
#141
yuxuanzhuang
closed
4 years ago
4
np.hstack should not be used in _conclude
#140
yuxuanzhuang
closed
4 years ago
0
Travis breaks due to new pytest 6.0.0
#139
yuxuanzhuang
closed
4 years ago
4
Raise ValueError when blocks>frames in make balance
#138
yuxuanzhuang
closed
3 years ago
4
make_balanced_slices should raise error when n_blocks are larger than n_frames
#137
yuxuanzhuang
closed
3 years ago
1
Turn ParallelAnalysisBase into dask custom collection
#136
yuxuanzhuang
opened
4 years ago
2
Turn ParallelAnalysisBase into dask custom collection
#135
yuxuanzhuang
opened
4 years ago
3
Parallelize select_atoms by coordinates
#134
cecilpert
opened
4 years ago
7
use serializable Universe
#133
orbeckst
opened
4 years ago
1
Refactor pmda after universe can be serialized
#132
yuxuanzhuang
opened
4 years ago
8
Unifying _single_frame() of AnalysisBase and ParallelAnalysisBase
#131
yuxuanzhuang
opened
4 years ago
5
cdf function in rdf.InterRDF_s does not give cummulative distribution function
#130
VOD555
opened
4 years ago
1
removed unused CSS
#129
orbeckst
closed
4 years ago
1
PMDA with refactored `_single_frame`
#128
yuxuanzhuang
opened
4 years ago
4
add GoatCounter analytics and Privacy Policy
#127
orbeckst
closed
4 years ago
1
Update theme
#126
lilyminium
closed
4 years ago
2
add GoatCounter tracking to docs
#125
orbeckst
closed
4 years ago
0
change doc style to MDA/UserGuide 1.0.0
#124
orbeckst
closed
4 years ago
1
upgrade to MDAnalysis 1.0.0
#123
orbeckst
closed
4 years ago
1
Some features used in density function were deprecated
#122
VOD555
closed
4 years ago
7
Fix InterRDF_s normalization problem when given density = True
#121
VOD555
closed
4 years ago
5
Wrong results from InterRDF_s when given 'density=True'
#120
VOD555
closed
4 years ago
1
Issue with AnalysisFromFunction() when reading Amber .nc trajectory files
#119
luponzo86
opened
4 years ago
3
hydrogenbond analysis should check for missing bonds in the same way as the serial code
#118
orbeckst
opened
4 years ago
0
Wrong normalization for cdf calculation
#117
VOD555
closed
4 years ago
7
release 0.4
#116
orbeckst
opened
4 years ago
7
use self.n_frames instead of self.nf
#115
VOD555
closed
4 years ago
3
n_frame in pmda.rdf is not right when given start, stop, step
#114
VOD555
closed
4 years ago
0
Parallel version of the new mdanalysis `hbond_analysis` function
#113
VOD555
closed
4 years ago
2
modify the names of schedulers
#112
VOD555
closed
4 years ago
5
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