implement CUDA support in the ELPA EasyBlock & fix CPP configure issue on newer ELPA versions

easybuild/easyblocks/e/elpa.py

@@ -30,17 +30,21 @@
 @author: Kenneth Hoste (Ghent University)
 """
 import os
+from distutils.version import LooseVersion
 
+import easybuild.tools.environment as env
 from easybuild.easyblocks.generic.configuremake import ConfigureMake
 from easybuild.framework.easyconfig import CUSTOM
+from easybuild.toolchains.compiler.gcc import TC_CONSTANT_GCC
+from easybuild.toolchains.compiler.inteliccifort import TC_CONSTANT_INTELCOMP
 from easybuild.tools.build_log import EasyBuildError
 from easybuild.tools.config import build_option
 from easybuild.tools.filetools import apply_regex_substitutions
+from easybuild.tools.modules import get_software_root
 from easybuild.tools.systemtools import get_cpu_features, get_shared_lib_ext
 from easybuild.tools.toolchain.compiler import OPTARCH_GENERIC
 from easybuild.tools.utilities import nub
 
-
 ELPA_CPU_FEATURE_FLAGS = ['avx', 'avx2', 'avx512f', 'vsx', 'sse4_2']
 
 
@@ -176,6 +180,51 @@ def run_all_steps(self, *args, **kwargs):
 
         return super(EB_ELPA, self).run_all_steps(*args, **kwargs)
 
+    def configure_step(self):
+        """Configure step for ELPA"""
+
+        # Add nvidia GPU support if requested
+        cuda_root = get_software_root('CUDA')
+        self.log.info("Got cuda root: %s", cuda_root)
+        if cuda_root:
+            self.cfg.update('configopts', '--enable-nvidia-gpu')
+            self.cfg.update('configopts', '--with-cuda-path=%s' % cuda_root)
+            self.cfg.update('configopts', '--with-cuda-sdk-path=%s' % cuda_root)
+
+            cuda_cc = build_option('cuda_compute_capabilities') or self.cfg['cuda_compute_capabilities']
+            if not cuda_cc:
+                raise EasyBuildError('List of CUDA compute capabilities must be specified, either via '
+                                     'cuda_compute_capabilities easyconfig parameter or via '
+                                     '--cuda-compute-capabilities')
+
+            # ELPA's --with-NVIDIA-GPU-compute-capability only accepts a single architecture
+            if len(cuda_cc) != 1:
+                raise EasyBuildError('ELPA currently only supports specifying one CUDA architecture when '
+                                     'building. You specified cuda-compute-capabilities: %s', cuda_cc)
+            cuda_cc = cuda_cc[0]
+            cuda_cc_string = cuda_cc.replace('.', '')
+            self.cfg.update('configopts', '--with-NVIDIA-GPU-compute-capability=sm_%s' % cuda_cc_string)
+            self.log.info("Enabling nvidia GPU support for compute capability: %s", cuda_cc_string)
+            # There is a dedicated kernel for sm80, but only from version 2021.11.001 onwards
+            if float(cuda_cc) >= 8.0 and LooseVersion(self.version) >= LooseVersion('2021.11.001'):
+                self.cfg.update('configopts', '--enable-nvidia-sm80-gpu')
+
+        # From v2022.05.001 onwards, the config complains if CPP is not set, resulting in non-zero exit of configure
+        # C preprocessor to use for given comp_fam
+        cpp_dict = {
+            TC_CONSTANT_GCC: 'cpp',
+            TC_CONSTANT_INTELCOMP: 'cpp',
+        }
+        comp_fam = self.toolchain.comp_family()
+        if comp_fam in cpp_dict:
+            env.setvar('CPP', cpp_dict[comp_fam])
+        else:
+            raise EasyBuildError('ELPA EasyBlock does not know which C preprocessor to use for the '
+                                 'current compiler family (%s). Please add the correct preprocessor '
+                                 'for this compiler family to cpp_dict in the ELPA EasyBlock', comp_fam)
+
+        super(EB_ELPA, self).configure_step()
+
     def patch_step(self, *args, **kwargs):
         """Patch manual_cpp script to avoid using hardcoded /usr/bin/python."""
         super(EB_ELPA, self).patch_step(*args, **kwargs)