[gmx-users] GROMACS 2018.3 ansible playbook for wget, extract, build, install

[Benson Muite]

Hi Darin,

Easybuild (https://easybuilders.github.io/easybuild/):
https://github.com/easybuilders/easybuild-easyblocks/blob/master/easybuild/easyblocks/g/gromacs.py
Spack (https://github.com/spack/spack):
https://github.com/spack/spack/blob/develop/var/spack/repos/builtin/packages/gromacs/package.py

A bit of searching found the following which can likely be updated to
latest versions:
Ansible playbook:
https://github.com/LIP-Computing/ansible-role-gromacs
Docker file:
https://github.com/soellman/gromacs/blob/master/Dockerfile
Nvidia provided docker/singularity image:
https://ngc.nvidia.com/registry/hpc-gromacs
Forked from Intel singularity repository:
https://github.com/luco2018/Intel-HPC-Container/tree/master/containers/gromacs

It would be useful to know what you choose to use.

Regards,
Benson


On 11/9/18 7:00 PM, Benson Muite wrote:
> There is also an rpm:
>
> https://centos.pkgs.org/7/epel-x86_64/gromacs-2018.2-1.el7.x86_64.rpm.html
>
> for other versions see:
>
> https://pkgs.org/download/gromacs
>
> On 11/9/18 6:54 PM, Benson Muite wrote:
>> The installation instructions (http://manual.gromacs.org/documentation/2018/install-guide/index.html) make it possible to write a simple shell script - though optmizing may require a few more tests. For example to install a basic configuration in $HOME/gromacs use
>>
>> wget ftp.gromacs.org/pub/gromacs/gromacs-2018.3.tar.gz<ftp://ftp.gromacs.org/pub/gromacs/gromacs-2018.3.tar.gz>
>> tar xfz gromacs-2018.3.tar.gz
>> cd gromacs-2018.3
>> mkdir build
>> cd build
>> cmake .. -DGMX_BUILD_OWN_FFTW=ON -DREGRESSIONTEST_DOWNLOAD=ON -DCMAKE_INSTALL_PREFIX=$HOME/gromacs
>> make
>> make check
>> sudo make install
>> source $HOME/gromacs/bin/GMXRC
>>
>> On 11/9/18 5:59 PM, Darin Lory-External wrote:
>> To distribution,
>>
>> Does anybody have a GROMACS 2018.3 (or any version) ansible playbook for wget, extract, build, install or even a nice shell script for Linux (RHEL, but I can convert other linuxes)
>>
>> Darin S Lory
>> Email: darin.lory at regeneron.com<mailto:darin.lory at regeneron.com>
>>
>>