diff --git a/compile_gromacs_2018.8_bookworm.patch b/compile_gromacs_2018.8_bookworm.patch new file mode 100644 index 0000000..90394a5 --- /dev/null +++ b/compile_gromacs_2018.8_bookworm.patch @@ -0,0 +1,10 @@ +--- gromacs-2018.8/src/gromacs/utility/arrayref.h 2019-10-04 08:39:25.000000000 +0200 ++++ gromacs-2018.8-fixed/src/gromacs/utility/arrayref.h 2025-05-23 14:54:03.458763669 +0200 +@@ -46,6 +46,7 @@ + #include + + #include ++#include + #include + #include + #include diff --git a/install_gromacs_2018.8_bookworm.sh b/install_gromacs_2018.8_bookworm.sh new file mode 100755 index 0000000..c95ecec --- /dev/null +++ b/install_gromacs_2018.8_bookworm.sh @@ -0,0 +1,52 @@ +#!/bin/bash + +#set -x +GMX_VERSION=2018.8 + +WORKDIR=$PWD +CMAKE_PARAMETERS="-DCMAKE_INSTALL_PREFIX=/usr/local/gromacs-${GMX_VERSION} -DGMX_HWLOC=off" + +if [ -f /var/lib/install_gromacs-${GMX_VERSION} ]; then + CMAKE_PARAMTERS_OLD=$( /var/lib/install_gromacs-${GMX_VERSION} +fi +echo "Run the following command to set the LD_LIBRARY_PATH in order to compile pygmx:" +echo "source /usr/local/gromacs-${GMX_VERSION}/bin/GMXRC"