diff --git a/CHANGES/v2.3.txt b/CHANGES/v2.3.txt index 7b21c4c52ef8ad2a5d6d48e878ea12af6822f665..02812fa5ab956707b525c89bcd91f4be50a6a6b3 100644 --- a/CHANGES/v2.3.txt +++ b/CHANGES/v2.3.txt @@ -127,6 +127,7 @@ Fixes since 2.3b. Relevant things could be merged in the changelog above when we - \ref PUCKERING now supports 6 membered rings. - Tutorials have been (partially) updated to reflect some of the changes in the syntax - gromacs 5.1.x patch updated to 5.1.4 +- gromacs 2016.x patch updated to 2016.1 - LAMMPS patch updated to support multiple walkers and report plumed bias to LAMMPS (thanks to Pablo Piaggi). - When using \ref METAD with file-based multple walkers and parallel jobs (i.e. mpirun) extra suffix is not added (thanks to Marco De La Pierre). - Parser now reports errors when passing numbers that cannot be parsed instead of silently replacing their default value. See \issue{104}. diff --git a/patches/gromacs-2016.config b/patches/gromacs-2016.1.config similarity index 95% rename from patches/gromacs-2016.config rename to patches/gromacs-2016.1.config index ef1f8956558db8698e979d0b134694468398dea9..4348d93fd2f9c9db2567ee332f7ba123c58b7abc 100644 --- a/patches/gromacs-2016.config +++ b/patches/gromacs-2016.1.config @@ -7,7 +7,6 @@ function plumed_preliminary_test(){ 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. @@ -28,3 +27,7 @@ For more information on gromacs you should visit http://www.gromacs.org EOF } +plumed_before_patch(){ + plumed_patch_info +} + diff --git a/patches/gromacs-2016.diff/src/gromacs/CMakeLists.txt b/patches/gromacs-2016.1.diff/src/gromacs/CMakeLists.txt similarity index 100% rename from patches/gromacs-2016.diff/src/gromacs/CMakeLists.txt rename to patches/gromacs-2016.1.diff/src/gromacs/CMakeLists.txt diff --git a/patches/gromacs-2016.diff/src/gromacs/CMakeLists.txt.preplumed b/patches/gromacs-2016.1.diff/src/gromacs/CMakeLists.txt.preplumed similarity index 100% rename from patches/gromacs-2016.diff/src/gromacs/CMakeLists.txt.preplumed rename to patches/gromacs-2016.1.diff/src/gromacs/CMakeLists.txt.preplumed diff --git a/patches/gromacs-2016.diff/src/gromacs/mdlib/force.cpp b/patches/gromacs-2016.1.diff/src/gromacs/mdlib/force.cpp similarity index 100% rename from patches/gromacs-2016.diff/src/gromacs/mdlib/force.cpp rename to patches/gromacs-2016.1.diff/src/gromacs/mdlib/force.cpp diff --git a/patches/gromacs-2016.diff/src/gromacs/mdlib/force.cpp.preplumed b/patches/gromacs-2016.1.diff/src/gromacs/mdlib/force.cpp.preplumed similarity index 100% rename from patches/gromacs-2016.diff/src/gromacs/mdlib/force.cpp.preplumed rename to patches/gromacs-2016.1.diff/src/gromacs/mdlib/force.cpp.preplumed diff --git a/patches/gromacs-2016.diff/src/gromacs/mdlib/minimize.cpp b/patches/gromacs-2016.1.diff/src/gromacs/mdlib/minimize.cpp similarity index 100% rename from patches/gromacs-2016.diff/src/gromacs/mdlib/minimize.cpp rename to patches/gromacs-2016.1.diff/src/gromacs/mdlib/minimize.cpp diff --git a/patches/gromacs-2016.diff/src/gromacs/mdlib/minimize.cpp.preplumed b/patches/gromacs-2016.1.diff/src/gromacs/mdlib/minimize.cpp.preplumed similarity index 100% rename from patches/gromacs-2016.diff/src/gromacs/mdlib/minimize.cpp.preplumed rename to patches/gromacs-2016.1.diff/src/gromacs/mdlib/minimize.cpp.preplumed diff --git a/patches/gromacs-2016.diff/src/programs/mdrun/md.cpp b/patches/gromacs-2016.1.diff/src/programs/mdrun/md.cpp similarity index 100% rename from patches/gromacs-2016.diff/src/programs/mdrun/md.cpp rename to patches/gromacs-2016.1.diff/src/programs/mdrun/md.cpp diff --git a/patches/gromacs-2016.diff/src/programs/mdrun/md.cpp.preplumed b/patches/gromacs-2016.1.diff/src/programs/mdrun/md.cpp.preplumed similarity index 100% rename from patches/gromacs-2016.diff/src/programs/mdrun/md.cpp.preplumed rename to patches/gromacs-2016.1.diff/src/programs/mdrun/md.cpp.preplumed diff --git a/patches/gromacs-2016.diff/src/programs/mdrun/mdrun.cpp b/patches/gromacs-2016.1.diff/src/programs/mdrun/mdrun.cpp similarity index 100% rename from patches/gromacs-2016.diff/src/programs/mdrun/mdrun.cpp rename to patches/gromacs-2016.1.diff/src/programs/mdrun/mdrun.cpp diff --git a/patches/gromacs-2016.diff/src/programs/mdrun/mdrun.cpp.preplumed b/patches/gromacs-2016.1.diff/src/programs/mdrun/mdrun.cpp.preplumed similarity index 100% rename from patches/gromacs-2016.diff/src/programs/mdrun/mdrun.cpp.preplumed rename to patches/gromacs-2016.1.diff/src/programs/mdrun/mdrun.cpp.preplumed diff --git a/patches/gromacs-2016.diff/src/programs/mdrun/repl_ex.cpp b/patches/gromacs-2016.1.diff/src/programs/mdrun/repl_ex.cpp similarity index 100% rename from patches/gromacs-2016.diff/src/programs/mdrun/repl_ex.cpp rename to patches/gromacs-2016.1.diff/src/programs/mdrun/repl_ex.cpp diff --git a/patches/gromacs-2016.diff/src/programs/mdrun/repl_ex.cpp.preplumed b/patches/gromacs-2016.1.diff/src/programs/mdrun/repl_ex.cpp.preplumed similarity index 100% rename from patches/gromacs-2016.diff/src/programs/mdrun/repl_ex.cpp.preplumed rename to patches/gromacs-2016.1.diff/src/programs/mdrun/repl_ex.cpp.preplumed diff --git a/patches/gromacs-2016.diff/src/programs/mdrun/runner.cpp b/patches/gromacs-2016.1.diff/src/programs/mdrun/runner.cpp similarity index 100% rename from patches/gromacs-2016.diff/src/programs/mdrun/runner.cpp rename to patches/gromacs-2016.1.diff/src/programs/mdrun/runner.cpp diff --git a/patches/gromacs-2016.diff/src/programs/mdrun/runner.cpp.preplumed b/patches/gromacs-2016.1.diff/src/programs/mdrun/runner.cpp.preplumed similarity index 100% rename from patches/gromacs-2016.diff/src/programs/mdrun/runner.cpp.preplumed rename to patches/gromacs-2016.1.diff/src/programs/mdrun/runner.cpp.preplumed