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LOOS 3.2
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@agrossfield agrossfield released this 10 Aug 13:19
· 268 commits to main since this release
loos-3.2
0608c1e

This is a major new release of LOOS, with several major changes:

  1. The install has been further stream-lined, especially under Conda. If you build and install in a conda environment, the binaries get installed in the conda bin directory, and the python libraries in the Conda's python site-packages. Under these circumstances, it is no longer necessary to source setup.sh to get paths set correctly. As part of this work, the location of the Voronoi and OptimalMembraneGenerator packages has changed -- any code that imports these packages will need to be updated.

  2. Several new tools:
    a. Better radius of gyration tool rad-gyr (Louis Smith)
    b. New electrostatic potential mesh tool esp_mesh for charge fitting (Chapin Cavender)
    c. Track multiple dihedral angles through a trajectory with dihedrals (Louis Smith)
    d. Categorize RNA structure using ran_suites (Chapin Cavender)
    e. Added experimental tSNE option to cluster-structures.py (requires scikit-learn)

  3. Multiple bug fixes and refinements:
    a. Bug fixed in svd tool, where splitting the v-matrix wasn't done correctly when invoked with multiple trajectories.
    b. aligner tool warns if you choose the --append option with iterative alignment
    c. membrane_map can now run without aligning, useful for tracking membrane domains

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