Adjust gromacs easyblock for 2025b

CMake (>3.10) uses MPIEXEC_EXECUTABLE instead of MPIEXEC to specify
the launcher used for MPI programs.

If FlexiBLAS and MKL are loaded it's reasonable to assume that MKL
should be loaded through FlexiBLAS instead of always being used to
build and run GROMACS.

Author: jhmeinke

easybuild/easyblocks/g/gromacs.py

@@ -310,7 +310,11 @@ def configure_step(self):
                 if mpiexec:
                     mpiexec_path = which(mpiexec)
                     if mpiexec_path:
-                        self.cfg.update('configopts', "-DMPIEXEC=%s" % mpiexec_path)
+                        cmake_version = get_software_version("CMake")
+                        if cmake_version >= '3.10':
+                            self.cfg.update('configopts', "-DMPIEXEC_EXECUTABLE=%s" % mpiexec_path)
+                        else:
+                            self.cfg.update('configopts', "-DMPIEXEC=%s" % mpiexec_path)
                         self.cfg.update('configopts', "-DMPIEXEC_NUMPROC_FLAG=%s" %
                                         self.cfg.get('mpiexec_numproc_flag'))
                         self.cfg.update('configopts', "-DNUMPROC=%s" % mpi_numprocs)
@@ -388,8 +392,8 @@ def configure_step(self):
             else:
                 self.cfg.update('configopts', "-DGMX_OPENMP=OFF")
 
-            imkl_root = get_software_root('imkl')
-            if imkl_root:
+            imkl_direct = get_software_root("imkl") and not get_software_root("FlexiBLAS")
+            if imkl_direct:
                 # using MKL for FFT, so it will also be used for BLAS/LAPACK
                 imkl_include = os.path.join(os.getenv('MKLROOT'), 'mkl', 'include')
                 self.cfg.update('configopts', '-DGMX_FFT_LIBRARY=mkl -DMKL_INCLUDE_DIR="%s" ' % imkl_include)