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RMeli / spyrmsdkit

MDAnalysis Kit (MDAKit) for SPyRMSD
GNU General Public License v2.0
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Deploy to pypi #4

Open tkramer-motion opened 2 weeks ago

tkramer-motion commented 2 weeks ago

Great package. Any chance you can publish it to pypi? This would greatly enhance the ability to include it other packages.

RMeli commented 2 weeks ago

Hello @tkramer-motion, thank you for your interest in the project.

Having this MDAKit available on PyPI and conda-forge is definitely the ultimate goal. Unfortunately, I never had time to extensively test it (I no longer work in the drug discovery space) and therefore I never created a first release. It should be usable, but it has not been stress tested yet.

However, pip supports installation from version control systems (including git). Therefore, you should already be able to install it with

python -m pip install 'spyrmsdkit @ git+https://github.com/RMeli/spyrmsdkit.git'

The string after pip install can be used in a requirements.txt file, etc. It's a bit more inconvenient than just using spyrmsdkit, but for a proper release more testing is needed.

Any feedback on the package and bug reports would be very welcome!