mdanalysis has 229K monthly downloads and 2K GitHub stars. Version 2.10.0 supports Python 3.11+, first published in 2012.
It is actively maintained under a copyleft license, last released in Oct 2025.
It is built on top of filelock, griddataformats and joblib. It is used by 207 tracked packages, including prolif, mdanalysistests and mdahole2.
GitHub topics include molecular-dynamics, science and trajectory-analysis.
Package Insights
- No releases in 248 days despite active commits
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Dependencies
- filelock
- griddataformats >=0.4.0
- joblib >=0.12
- matplotlib >=1.5.1
- mda-xdrlib
- mmtf-python >=1.0.0
- numpy >=1.26.0
- packaging
- scipy >=1.5.0
- threadpoolctl
- tqdm >=4.43.0
24 optional dependencies
- biopython[analysis]
- chemfiles[extra-formats]
- dask[parallel]
- gsd[extra-formats]
- h5py[extra-formats]
- imdclient[extra-formats]
- mdahole2[analysis]
- mdanalysis-sphinx-theme[doc]
- netcdf4[extra-formats]
- networkx[analysis]
- parmed[extra-formats]
- pathsimanalysis[analysis]
- pybtex[doc]
- pybtex-docutils[doc]
- pyedr[extra-formats]
- pytng[extra-formats]
- rdkit[extra-formats]
- scikit-learn[analysis]
- seaborn[analysis]
- sphinx[doc]
- sphinx-sitemap[doc]
- sphinxcontrib-bibtex[doc]
- tidynamics[analysis]
- waterdynamics[analysis]
Used By
- prolif
- mdanalysistests
- mdahole2
- waterdynamics
- pathsimanalysis
- nomad-schema-plugin-simulation-workflow
- ai2-kit
- nomad-parser-plugins-atomistic
- megane
- stko
- jscatter
- macchiato
- volgrids
- mdsasa-bolt
- gatewizard
- bfee2
- mdacli
- biosim-extractor
- sqq
- edms
- lipyphilic
- maicos
- molecular-simulations
- mdkits
- waterentropy
- mokda-xponge
- codeentropy
- bentopy
- mdadash
- gemdat
- fairmd-lipids
- dynetan
- mdanse
- solvation-analysis
- molecularnodes
- pytim
- ml-peg
- atompacker
- curdf
- membrane-curvature
- materials-data-analytics
- radicalpy
- trill-proteins
- chilife
- condensimadapter
- ligandparam
- entdetect
- bfflearn
- mdaencore
- shapegmmtorch