MDAnalysis pmda issues - Githubissues

MDAnalysis / pmda

Parallel algorithms for MDAnalysis

https://www.mdanalysis.org/pmda/

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issues

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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