gromacs-2024.2 patch

not fully tested (hrex, trex, lambda stuff, ...)

patches/gromacs-2024.2.config

@@ -0,0 +1,38 @@
+
+
+function plumed_preliminary_test(){
+# check if the README contains the word GROMACS and if gromacs has been already configured
+  grep -q GROMACS README 1>/dev/null 2>/dev/null
+}
+
+function plumed_patch_info(){
+cat << EOF
+PLUMED can be incorporated into gromacs using the standard patching procedure.
+Patching must be done in the gromacs root directory  _before_ the cmake command is invoked.
+
+On clusters you may want to patch gromacs using the static version of plumed, in this case
+building gromacs can result in multiple errors. One possible solution is to configure gromacs
+with these additional options:
+
+cmake -DBUILD_SHARED_LIBS=OFF -DGMX_PREFER_STATIC_LIBS=ON
+
+To enable PLUMED in a gromacs simulation one should use
+mdrun with an extra -plumed flag. The flag can be used to
+specify the name of the PLUMED input file, e.g.:
+
+gmx mdrun -plumed plumed.dat
+
+For more information on gromacs you should visit http://www.gromacs.org
+
+EOF
+}
+
+plumed_before_patch(){
+  plumed_patch_info
+
+  mv cmake/gmxVersionInfo.cmake cmake/gmxVersionInfo.cmake.preplumed
+  awk -v version="$PLUMED_VERSION" '/^set\(GMX_VERSION_STRING_OF_FORK/{gsub(/""/, "plumed-" version)}; {print}' cmake/gmxVersionInfo.cmake.preplumed > cmake/gmxVersionInfo.cmake
+}
+
+PLUMED_PREPLUMED_IGNORE=cmake/gmxVersionInfo.cmake
+