Command-line and library interface for analysis routines in Molecular Dynamics
Project description
taurenmd
Command-line and library interface for analysis routines in Molecular Dynamics. This is an experimental project.
Stable version
The stable version is hosted at the master branch.
Notes
Development Branch
where new features are tested and code maybe broken :)
The latest development is hosted at the develop branch.
Motivation
Provide an easy interface for the most common (and not so common) routines of analysis and data representation for Molecular Dynamics.
Documentation
Read the documentation: https://taurenmd.readthedocs.io
Dependencies
taurenmd
wraps around high performance Molecular Dynamics analysis libraries, such as: MDAnalysis, MDTraj, OpenMM (and implementing others…); and it contains its own routines for data representation and export, such as curated plotting templates through matplotlib and bioplottemplates.
Citing
When using and citing taurenmd
, you SHOULD by all means cite the Molecular Dynamics (MD) analysis libraries upon which taurenmd
wraps. Please read through each project’s documentation to understand how to cite them; these projects are linked in the Dependencies header.
Acknowledges
The concept of this project is largely inspired in the pdb-tools one script one action idea. Thanks to JoaoRodrigues for all the mentoring on MD! CI in this repository provided by cookiecutter-pylibrary with final setup by me.
Changelog
0.3.0 (2019-11-06)
Created develop branch
Created client for frame extraction: cli_fext
Added option to disable export of frame0 topology in trajedit
0.2.1 (2019-10-26)
dropped py35
separated lib MDAnalysis from MDTraj
libio concerns only general functions
improved imagemol I/O
0.2.0 (2019-10-26)
added cli_report
0.1.1 (2019-10-26)
corrected libio
trajectory loads based on MDAnalysis now read and concatenate multiple trajectories.
0.1.0 (2019-10-26)
added interfaces: - trajedit - noSol - imagemol - rmsd - cli template
0.0.0 (2019-10-15)
First release on PyPI.
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