diff --git a/easybuild/easyblocks/n/namd.py b/easybuild/easyblocks/n/namd.py index 533048b5cd..7b3da7c69f 100644 --- a/easybuild/easyblocks/n/namd.py +++ b/easybuild/easyblocks/n/namd.py @@ -45,6 +45,7 @@ def extra_options(): 'charm_arch': [None, "Charm++ target architecture", MANDATORY], 'charm_extra_cxxflags': ['', "Extra C++ compiler options to use for building Charm++", CUSTOM], 'charm_opts': ['--with-production', "Charm++ build options", CUSTOM], + 'cuda': [None, "Enable CUDA build if CUDA is among the dependencies", CUSTOM], 'namd_basearch': [None, "NAMD base target architecture (compiler family is appended)", CUSTOM], 'namd_cfg_opts': ['', "NAMD configure options", CUSTOM], 'runtest': [True, "Run NAMD test case after building", CUSTOM], @@ -152,8 +153,12 @@ def configure_step(self): # NAMD dependencies: CUDA, TCL, FFTW cuda = get_software_root('CUDA') - if cuda: + if cuda and (self.cfg['cuda'] is None or self.cfg['cuda']): self.cfg.update('namd_cfg_opts', "--with-cuda --cuda-prefix %s" % cuda) + elif not self.cfg['cuda']: + self.log.warning("CUDA is disabled") + elif not cuda and self.cfg['cuda']: + raise EasyBuildError("CUDA is not a dependency, but support for CUDA is enabled.") tcl = get_software_root('Tcl') if tcl: