INDUSAnalysis

Release:

0.1.0

INDUSAnalysis is a Python package to analyze Molecular Dynamics simulation data for solvated protein systems generated using the GROMACS implementation of INDUS.

Installation

Source code is available from https://github.com/apallath/INDUSAnalysis

Obtain the sources with git

git clone https://github.com/apallath/INDUSAnalysis.git

1. Install requirements

pip install -r requirements.txt

2. Build C extensions

python setup.py build_ext --inplace

2. Install package [in editable state]

pip install [-e] .

Running tests

1. For unit tests

cd tests_unit
pytest

1. For integration tests

cd tests_integration
pytest

Documentation

Contents:

• INDUSAnalysis package
  • Subpackages
  • Submodules
  • INDUSAnalysis.contacts module
  • INDUSAnalysis.indus_waters module
  • INDUSAnalysis.protein_order_params module
  • INDUSAnalysis.timeseries module
  • Module contents
• INDUSAnalysis.lib package
  • Submodules
  • INDUSAnalysis.lib.collective module
  • INDUSAnalysis.lib.path module
  • INDUSAnalysis.lib.profiling module
  • Module contents