parallel analysis for ensemble simulations
Project description
Ensemble Analysis
parallel analysis for ensemble simulations
Free software: GNU General Public License v3
Documentation: https://ENPMDA.readthedocs.io.
Features
Parallel analysis for ensemble simulations.
Dataframe for storing and accessing results.
dask-based task scheduler, suitable for both workstations and clusters.
Expandable analysis library powered by MDAnalysis.
…
Workflow Illustration
TODO
more analysis functions.
unit testing
benchmarking
option to retrieve numerical results
switch between save to file and return values
documentation
add mechanims to cancel running tasks
add mechanims to test and report errors when adding features
…
Credits
This package was created with Cookiecutter and the audreyr/cookiecutter-pypackage project template.
History
0.1.0 (2022-05-09)
First release on PyPI.
Release history Release notifications | RSS feed
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Source Distribution
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