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GROMACS
GROMACS
Commits
caf523a9
Commit
caf523a9
authored
2 years ago
by
M. Eric Irrgang
Committed by
Paul Bauer
2 years ago
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Add some suffix awareness to gmxapi.
Let the Python package C++ module be aware of GROMACS_SUFFIX. Ref
#4335
.
parent
989c16ef
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python_packaging/gmxapi/CMakeLists.txt
+9
-2
9 additions, 2 deletions
python_packaging/gmxapi/CMakeLists.txt
python_packaging/gmxapi/src/gmxapi/gmxconfig.json.in
+2
-1
2 additions, 1 deletion
python_packaging/gmxapi/src/gmxapi/gmxconfig.json.in
with
11 additions
and
3 deletions
python_packaging/gmxapi/CMakeLists.txt
+
9
−
2
View file @
caf523a9
...
...
@@ -97,21 +97,28 @@ if(NOT gmxapi_ROOT AND ENV{gmxapi_ROOT})
set
(
gmxapi_ROOT $ENV{gmxapi_ROOT}
)
endif
()
# Workaround for issue #4563 for GROMACS releases that won't be patched:
# Workaround for issue #4563 for GROMACS releases
(<2022)
that won't be patched:
# Find GROMACS package early.
if
(
GMXAPI_MAIN_PROJECT
)
find_package
(
GROMACS 2021 REQUIRED
NAMES gromacs gromacs_mpi gromacs_d gromacs_mpi_d
NAMES
gromacs
${
GROMACS_SUFFIX
}
gromacs gromacs_mpi gromacs_d gromacs_mpi_d
HINTS
"$ENV{GROMACS_DIR}"
${
gmxapi_ROOT
}
)
if
(
NOT DEFINED GROMACS_IS_DOUBLE
)
message
(
AUTHOR_WARNING
"GROMACS_IS_DOUBLE undefined."
)
endif
()
if
(
NOT DEFINED GROMACS_SUFFIX
)
message
(
AUTHOR_WARNING
"GROMACS_SUFFIX undefined."
)
endif
()
else
()
if
(
NOT DEFINED GMX_DOUBLE
)
message
(
AUTHOR_WARNING
"GMX_DOUBLE undefined."
)
endif
()
set
(
GROMACS_IS_DOUBLE
${
GMX_DOUBLE
}
)
if
(
NOT DEFINED GMX_LIBS_SUFFIX
)
message
(
AUTHOR_WARNING
"GMX_LIBS_SUFFIX undefined."
)
endif
()
set
(
GROMACS_SUFFIX
${
GMX_LIBS_SUFFIX
}
)
endif
()
if
(
GMXAPI_MAIN_PROJECT
)
...
...
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python_packaging/gmxapi/src/gmxapi/gmxconfig.json.in
+
2
−
1
View file @
caf523a9
...
...
@@ -3,8 +3,9 @@
"gmx_bindir": "@_gmx_bindir@",
"gmx_cmake_hints": "@_setuppy_cmake_hints@",
"gmx_cmake_toolchain": "@CMAKE_TOOLCHAIN_FILE@",
"gmx_mpi_type": @_gmx_mpi_type@,
"gmx_double": @_gmx_double@,
"gmx_mpi_type": @_gmx_mpi_type@,
"gmx_suffix": "@GROMACS_SUFFIX@",
"gmxapi_root": "@gmxapi_ROOT@",
"gmxapi_level": "@gmxapi_VERSION@"
}
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