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tonigi/HTMD_on_OSX.md

Last active October 31, 2019 13:33
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Unofficial and unsupported way to use HTMD on OSX
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HTMD_on_OSX.md

Unofficial workaround to use HTMD on OSX

(Current as of Aug 2019)

Installation

  1. Clone the official HTMD repository.

    git clone https://github.com/Acellera/htmd
cd htmd

  2. Create an environment for htmd:

    conda create -n htmd pip
conda activate htmd

  3. Install its dependencies:

    cd package/htmd-deps/
cp DEPENDENCIES DEPENDENCIES_OSX
# Comment out the moleculekit and acemd3 dependencies
conda install -c acellera -c psi4 --file DEPENDENCIES_OSX

  4. Install the required moleculekit

    pip install https://codeload.github.com/Acellera/moleculekit/zip/master

Usage

Activate and set the Python path.

conda activate htmd
export PYTHONPATH=<REPODIR>
ipython    # or jupyter etc.
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