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Support for GROMACS 2023 #562

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merged 5 commits into from
Sep 5, 2023
+1,294 −4
Merged

Support for GROMACS 2023 #562

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ddb743b
support GROMACS 2023
HubLot Jul 28, 2023
510d409
fix typo
HubLot Jul 28, 2023
44bf5bc
More robust way to identify GROMACS source tree
giacomofiorin Aug 20, 2023
be858dc
fix Actions for GROMACS 2023
HubLot Aug 28, 2023
a295d2d
fix proxy file
HubLot Aug 30, 2023
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13 changes: 13 additions & 0 deletions .github/workflows/test-backends.yml
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Original file line number Diff line number Diff line change
Expand Up @@ -138,3 +138,16 @@ jobs:
path_compile_script: devel-tools/compile-gromacs.sh
test_lib_directory: gromacs/tests/library
rpath_exe: install/bin/gmx_d

gromacs-2023:
name: GROMACS 2023
if: github.event_name == 'pull_request' || contains(github.event.head_commit.message, 'test-gromacs-2023')
uses: ./.github/workflows/backend-template.yml
with:
backend_name: GROMACS-2023
backend_repo: gromacs/gromacs
backend_repo_ref: release-2023
container_name: CentOS9-devel
path_compile_script: devel-tools/compile-gromacs.sh
test_lib_directory: gromacs/tests/library
rpath_exe: install/bin/gmx_d
2 changes: 1 addition & 1 deletion devel-tools/compile-gromacs.sh
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Expand Up @@ -21,7 +21,7 @@ compile_gromacs_target() {
fi

local GMX_SRC_DIR=""
if [ -f "${1}/src/gromacs/commandline.h" ] ; then
if [ -d "${1}/src/gromacs" ] ; then
GMX_SRC_DIR=$(realpath "${1}")
shift
else
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