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This is a package for doing history-augmented MSM (haMSM) analysis on weighted ensemble trajectories.
Weighted ensemble data produced from simulations with recycling boundary conditions are naturally in a directional ensemble. This means that a history label can be assigned to every trajectory, and an haMSM can be constructed.
Due to H5py version dependencies, this is currently not compatible with Python 3.10.
Sometimes, on Python3.7 (and maybe below) the subprocess calls will fail. This may manifest as a silent failure, followed by hanging (which is very fun to debug!) To fix this, upgrade to Python 3.8+.
If running with $OMP_NUM_THREADS > 1, Ray parallelism may occasionally silently hang during clustering / fluxmatrix calculations
This package was created with Cookiecutter and the audreyr/cookiecutter-pypackage project template.
.. Cookiecutter: https://github.com/audreyr/cookiecutter
.. audreyr/cookiecutter-pypackage: https://github.com/audreyr/cookiecutter-pypackage