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MDAnalysis
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mdanalysis
MDAnalysis is a Python library to analyze molecular dynamics simulations.
https://mdanalysis.org
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MDAnalysis.analysis module not available
#4627
juliasubbotina
opened
1 day ago
1
Geometric definition of hydrogen bonds similar to gmx bond
#4626
remaker789
opened
4 days ago
0
Unpin parmed imports once parmed supports numpy 2.0
#4625
IAlibay
opened
6 days ago
0
Unpin rdkit imports once rdkit supports numpy 2.0
#4624
IAlibay
opened
6 days ago
0
Bump the github-actions group across 1 directory with 8 updates
#4623
dependabot[bot]
closed
6 days ago
2
Bump the github-actions group with 9 updates
#4621
dependabot[bot]
closed
1 week ago
7
BLD: NumPy 2 compat for wheel builds
#4620
tylerjereddy
closed
6 days ago
11
CI fails when numpy 2.0.0 is installed
#4619
orbeckst
closed
6 days ago
3
Add a Dependabot config to auto-update GitHub action versions
#4618
kurtmckee
closed
1 week ago
3
inconsistent storage of `times` and `frames` attributes in `AnalysisBase` classes
#4617
edisj
opened
1 week ago
2
Skip observables contained in particle groups
#4615
PythonFZ
opened
2 weeks ago
12
Support for Gromacs 2024 tpr
#4614
xiki-tempula
closed
2 weeks ago
2
Cache creation of compound masks
#4612
PicoCentauri
opened
3 weeks ago
6
fix: array to scalar deprecation warning
#4608
Rohitthakan
opened
1 month ago
5
Remove default parallelizable parameter in NoJump transformation
#4604
marinegor
closed
1 month ago
4
Downloading / Streaming Trajectories from MDDB
#4603
BradyAJohnston
opened
1 month ago
4
`H5MD` Can not read `observables/<group>/<observable>/...`
#4598
PythonFZ
opened
1 month ago
11
Use a single warning interface.
#4593
mtessmer
opened
1 month ago
5
[doc] fix RDF equation (and hole link)
#4591
orbeckst
closed
1 month ago
3
Issue when reading 4000+ pdb files in the same Universe
#4590
samuelmurail
opened
1 month ago
10
Build fails: incompatible function pointer types initializing
#4589
yurivict
closed
1 month ago
9
macOS python3.11 fails to install `mdanalysis[all]` from git branch directly (not always though)
#4586
marinegor
opened
1 month ago
10
Limit threads usage in numpy during test to avoid time-out
#4584
yuxuanzhuang
opened
1 month ago
6
Add example for writing to NamedStream StringIO buffer
#4583
hmacdope
opened
1 month ago
0
PSFParser reads and converts string-Like residue number to the leading number
#4582
yuxuanzhuang
closed
4 weeks ago
4
Unpin mypy rdkit version
#4581
IAlibay
opened
2 months ago
0
Pin to version of rdkit that works with mypy
#4580
IAlibay
closed
2 months ago
2
Benchmark guessers with asv
#4577
lilyminium
opened
2 months ago
2
Explore solutions for codecov upload failures
#4576
RMeli
opened
2 months ago
0
Don't fail on codecov upload error
#4575
IAlibay
closed
2 months ago
4
Add code coverage options due to many `codecov` failures recently
#4574
marinegor
opened
2 months ago
3
Package tests failing due to normalilzation change
#4573
IAlibay
closed
2 months ago
1
Fix sdist CI tests for package name normalization
#4572
IAlibay
closed
2 months ago
2
Fix citation notation in README.rst
#4571
lilyminium
closed
2 months ago
3
TST, MAINT: test_thread_limit_apply failure with NumPy 2.1.0.dev
#4570
tylerjereddy
opened
2 months ago
4
PDB Reader can stream from AWS s3 buckets with minimal modification
#4568
ljwoods2
opened
2 months ago
3
Error when setting up BAT after selecting only heavy atoms
#4566
helmutcarter
closed
2 months ago
1
AlignTraj Writer kwargs fix
#4565
ljwoods2
closed
1 month ago
4
AlignTraj doesn't accept writer kwargs
#4564
ljwoods2
closed
1 month ago
0
Create `sugar` or `carbohydrate` selection using GLYCAM nomenclature
#4563
hmacdope
opened
2 months ago
0
`H5MDReader/Writer` undocumented limitations
#4561
edisj
opened
2 months ago
5
Compatibility with Zarr Trajectory format
#4557
ljwoods2
closed
4 weeks ago
7
Can mdanalysis split xtc track files into many individual pdb files?
#4552
hjb-001
closed
2 months ago
1
BUG: streamlines only returns the dx_array, dy_array of last frame
#4549
lilyminium
opened
2 months ago
5
Convert "Quantity" to raw value for kinetic_energy and potential_energy in OpenMM reader
#4548
orionarcher
closed
3 months ago
3
remove MDAnalysis.visualization in 3.0
#4545
orbeckst
opened
3 months ago
1
remove LeafletFinder in 3.0
#4544
orbeckst
opened
3 months ago
1
remove analysis.helanal in 3.0
#4543
orbeckst
opened
3 months ago
2
remove analysis.psa in 3.0
#4542
orbeckst
opened
3 months ago
5
remove analysis.waterdynamics in 3.0
#4541
orbeckst
opened
3 months ago
0
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