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Pre-install Python dependencies in CI Docker images.
[alexxy/gromacs.git]
/
python_packaging
/
src
/
setup.py
diff --git
a/python_packaging/src/setup.py
b/python_packaging/src/setup.py
index 742509b666cc8757f5386ebd7df4a70f1a825388..55ee2f4f5e79f4ba91726bf1ae8866eb86306107 100644
(file)
--- a/
python_packaging/src/setup.py
+++ b/
python_packaging/src/setup.py
@@
-242,9
+242,13
@@
def update_gromacs_client_cmake_args(args: typing.List[str]):
if suffix is not None:
gmx_toolchain_dir = os.path.join(share_cmake, 'gromacs' + suffix)
if suffix is not None:
gmx_toolchain_dir = os.path.join(share_cmake, 'gromacs' + suffix)
- if gmx_toolchain_dir is None:
+ if gmx_toolchain_dir is None
or not os.path.exists(gmx_toolchain_dir)
:
print(usage)
print(usage)
- raise GmxapiInstallError('Could not configure for GROMACS installation. Provide GMXTOOLCHAINDIR.')
+ raise GmxapiInstallError(
+ 'Could not configure for GROMACS installation. '
+ 'Provide GMXTOOLCHAINDIR or CMAKE_TOOLCHAIN_FILE. '
+ 'See https://manual.gromacs.org/current/gmxapi/userguide/install.html'
+ )
suffix = os.path.basename(gmx_toolchain_dir).strip('gromacs')
gmx_toolchain = os.path.abspath(os.path.join(gmx_toolchain_dir, 'gromacs-toolchain' + suffix + '.cmake'))
suffix = os.path.basename(gmx_toolchain_dir).strip('gromacs')
gmx_toolchain = os.path.abspath(os.path.join(gmx_toolchain_dir, 'gromacs-toolchain' + suffix + '.cmake'))