From 9084ad69b453e14b47e60210e60d76f58e001721 Mon Sep 17 00:00:00 2001 From: Mark Abraham Date: Fri, 10 Sep 2021 00:38:31 +0200 Subject: Have GROMACS log files indicate spack was used (#25869) Knowing that spack has patched the code and organized the build is potentially valuable information for GROMACS users and developers troubleshooting their builds. PLUMED does further patches to GROMACS, so that is expressed directly also. --- var/spack/repos/builtin/packages/gromacs/package.py | 6 ++++++ 1 file changed, 6 insertions(+) (limited to 'var') diff --git a/var/spack/repos/builtin/packages/gromacs/package.py b/var/spack/repos/builtin/packages/gromacs/package.py index 102d484122..221be3a4f4 100644 --- a/var/spack/repos/builtin/packages/gromacs/package.py +++ b/var/spack/repos/builtin/packages/gromacs/package.py @@ -390,4 +390,10 @@ class Gromacs(CMakePackage): options.append('-DFFTWF_LIBRARIES={0}'. format(self.spec['amdfftw'].libs.joined(';'))) + # Ensure that the GROMACS log files report how the code was patched + # during the build, so that any problems are easier to diagnose. + if '+plumed' in self.spec: + options.append('-DGMX_VERSION_STRING_OF_FORK=PLUMED-spack') + else: + options.append('-DGMX_VERSION_STRING_OF_FORK=spack') return options -- cgit v1.2.3-70-g09d2