However, you should be able to do this straight from the easyconfig, without
any required modifications to the easyblock for GROMACS:
configopts = "-DGMX_DOUBLE=ON"
Be careful you don't hard overwrite possible other 'configopts' specifications
that may be already there…
Hi
Feedback on this, it now fails the sanity check. Sanity checking seems to be
looking for an exe named “gmx_mpi” in this case but, as I outlined this is now
called “gmx_mpi_d”. It is also looking for a library "libgromacs_mpi.a” but
that is now “libgromacs_mpi_d.a”. I checked the d-versions have been build but
since it fails the sanity check, I don not get a module :(
Based on that a “double” feature needs to be developed deeper into the
framework, I see no way how to modify the setup for the modified filename :(
Best wishes
Joachim
