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shirtsgroup / InterMol

Conversion tool for molecular simulations
MIT License
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Pre-packaged binaries of MD engines #168

Open ctk3b opened 9 years ago

ctk3b commented 9 years ago

The Travis setup would be simplified and greatly accelerated if we can find conda or apt-get-able packages for all the engines.

mrshirts commented 9 years ago

There won't be a conda or apt-get package for desmond because of licensing issues.

I'm not sure how to handle that.

Gromacs can be installed by apt-get.

From http://lammps.sandia.gov/download.html, this is possible with lammps.

To install the appropriate personal-package archive (PPA), do the following once:

sudo add-apt-repository ppa:gladky-anton/lammps sudo apt-get update

To install LAMMPS do the following once:

sudo apt-get install lammps-daily

ctk3b commented 9 years ago

Here's more info on the new TravisCI containers. Being able to install all this without sudo AND without compiling would be the optimal solution so we don't waste half the time installing software and can spend it running tests instead.

Could we just create binaries on a debian box, perhaps literally using the Travis machines that they will need to run on, and ship those with intermol as part of our development tools? Or hosted elsewhere privately to avoid licensing issues. I think this should work for gromacs and lammps, not sure how the licensing works with desmond.