sync with develop (20241218) + version bump to 5.0.0beta1

easybuild/easyblocks/__init__.py

@@ -42,7 +42,7 @@
 # recent setuptools versions will *TRANSFORM* something like 'X.Y.Zdev' into 'X.Y.Z.dev0', with a warning like
 #   UserWarning: Normalizing '2.4.0dev' to '2.4.0.dev0'
 # This causes problems further up the dependency chain...
-VERSION = '5.0.0.dev0'
+VERSION = '5.0.0beta1'
 UNKNOWN = 'UNKNOWN'
 
 

easybuild/easyblocks/g/gromacs.py

@@ -63,6 +63,8 @@ def extra_options():
         extra_vars.update({
             'double_precision': [None, "Build with double precision enabled (-DGMX_DOUBLE=ON), " +
                                  "default is to build double precision unless CUDA is enabled", CUSTOM],
+            'single_precision': [True, "Build with single precision enabled (-DGMX_DOUBLE=OFF), " +
+                                 "default is to build single precision", CUSTOM],
             'mpisuffix': ['_mpi', "Suffix to append to MPI-enabled executables (only for GROMACS < 4.6)", CUSTOM],
             'mpiexec': ['mpirun', "MPI executable to use when running tests", CUSTOM],
             'mpiexec_numproc_flag': ['-np', "Flag to introduce the number of MPI tasks when running tests", CUSTOM],
@@ -745,10 +747,15 @@ def run_all_steps(self, *args, **kwargs):
                 'mpi': 'install'
             }
 
-        precisions = ['single']
+        precisions = []
+        if self.cfg.get('single_precision'):
+            precisions.append('single')
         if self.cfg.get('double_precision') is None or self.cfg.get('double_precision'):
             precisions.append('double')
 
+        if precisions == []:
+            raise EasyBuildError("No precision selected. At least one of single/double_precision must be unset or True")
+
         mpitypes = ['nompi']
         if self.toolchain.options.get('usempi', None):
             mpitypes.append('mpi')

easybuild/easyblocks/generic/cmakemake.py

@@ -349,6 +349,19 @@ def configure_step(self, srcdir=None, builddir=None):
         # ensure CMake uses EB python, not system or virtualenv python
         options.update(get_cmake_python_config_dict())
 
+        # pass the preferred host compiler, CUDA compiler, and CUDA architectures to the CUDA compiler
+        cuda_root = get_software_root('CUDA')
+        if cuda_root:
+            options['CMAKE_CUDA_HOST_COMPILER'] = which(os.getenv('CXX', 'g++'))
+            options['CMAKE_CUDA_COMPILER'] = which('nvcc')
+            cuda_cc = build_option('cuda_compute_capabilities') or self.cfg['cuda_compute_capabilities']
+            if cuda_cc:
+                options['CMAKE_CUDA_ARCHITECTURES'] = '"%s"' % ';'.join([cc.replace('.', '') for cc in cuda_cc])
+            else:
+                raise EasyBuildError('List of CUDA compute capabilities must be specified, either via '
+                                     'cuda_compute_capabilities easyconfig parameter or via '
+                                     '--cuda-compute-capabilities')
+
         if not self.cfg.get('allow_system_boost', False):
             boost_root = get_software_root('Boost')
             if boost_root:

easybuild/easyblocks/m/matlab.py

@@ -205,8 +205,8 @@ def install_step(self):
                                          regex.pattern, cmd, res.output)
                 with open(self.outputfile) as f:
                     if regex.search(f.read()):
-                        raise EasyBuildError("Found error pattern '%s' in output file of installer",
-                                             regex.pattern)
+                        raise EasyBuildError("Found error pattern '%s' in output file of installer at %s",
+                                             regex.pattern, self.outputfile)
 
     def sanity_check_step(self):
         """Custom sanity check for MATLAB."""

easybuild/easyblocks/n/numpy.py

@@ -204,6 +204,15 @@ def get_libs_for_mkl(varname):
             'includes': includes,
         }
 
+        if LooseVersion(self.version) < LooseVersion('1.26'):
+            # NumPy detects the required math by trying to link a minimal code containing a call to `log(0.)`.
+            # The first try is without any libraries, which works with `gcc -fno-math-errno` (our optimization default)
+            # because the call gets removed due to not having any effect. So it concludes that `-lm` is not required.
+            # This then fails to detect availability of functions such as `acosh` which do not get removed in the same
+            # way and so less exact replacements are used instead which e.g. fail the tests on PPC.
+            # This variable makes it try `-lm` first and is supported until the Meson backend is used in 1.26+.
+            env.setvar('MATHLIB', 'm')
+
         super(EB_numpy, self).configure_step()
 
         if LooseVersion(self.version) < LooseVersion('1.21'):

easybuild/easyblocks/o/openfoam.py

@@ -340,7 +340,7 @@ def build_step(self):
             cleancmd = "wcleanAll"
 
         # make directly in install directory
-        cmd_tmpl = "%(precmd)s && %(cleancmd)s && %(prebuildopts)s %(makecmd)s" % {
+        cmd_tmpl = "%(precmd)s && %(cleancmd)s && %(prebuildopts)s bash %(makecmd)s" % {
             'precmd': precmd,
             'cleancmd': cleancmd,
             'prebuildopts': self.cfg['prebuildopts'],
@@ -371,8 +371,8 @@ def build_step(self):
 
                 if self.looseversion >= LooseVersion('2406'):
                     # Also build the plugins
-                    cmd += ' && %s %s -log' % (self.cfg['prebuildopts'],
-                                               os.path.join(self.builddir, self.openfoamdir, 'Allwmake-plugins'))
+                    cmd += ' && %s bash %s -log' % (self.cfg['prebuildopts'],
+                                                    os.path.join(self.builddir, self.openfoamdir, 'Allwmake-plugins'))
 
             run_shell_cmd(cmd_tmpl % cmd)
 

easybuild/easyblocks/w/wps.py

@@ -106,6 +106,9 @@ def configure_step(self):
             wrfdir = os.path.join(wrf, det_wrf_subdir(get_software_version('WRF')))
         else:
             raise EasyBuildError("WRF module not loaded?")
+        netcdf_fortran = get_software_root('NETCDFMINFORTRAN')
+        if netcdf_fortran:
+            env.setvar('NETCDFF_DIR', netcdf_fortran)
 
         self.compile_script = 'compile'