FIX: cp2k installation

env/merlin/all/packages/cp2k/package.py

@@ -287,6 +287,10 @@ class Cp2k(MakefilePackage, CudaPackage):
         elif "^cray-fftw" in spec:
             fftw = spec["cray-fftw"]
             fftw_header_dir = fftw.headers.directories[0]
+        else:
+            fftw = spec["intel-oneapi-mkl"]
+            fftw_header_dir = fftw.headers.directories[0] + "/fftw"
+            
 
         optimization_flags = {
             "gcc": [
@@ -430,7 +434,7 @@ class Cp2k(MakefilePackage, CudaPackage):
             cppflags.extend(["-D__parallel", "-D__SCALAPACK"])
 
             if "^intel-oneapi-mpi" in spec:
-                mpi = [join_path(spec["intel-oneapi-mpi"].libs.directories[0], "libmpi.so")]
+                mpi = [join_path(spec["intel-oneapi-mpi"].libs.directories[0], "libmpicxx.so")]
             else:
                 mpi = spec["mpi:cxx"].libs
 

env/merlin/all/spack.yaml

@@ -3,13 +3,13 @@ spack:
     unify: when_possible
   definitions:
     - Compilers: &Compilers
-      - '%clang@12.0.0'
-      - '%dpcpp@2022.1.0'
-      - '%gcc@8.3.0'
-      - '%gcc@12.1.0'
-      - '%intel@2021.6.0'
-      - '%nvhpc@21.5'
-      - '%oneapi@2022.1.0'
+      - '%clang'
+      - '%dpcpp'
+      - '%gcc'
+      - '%intel'
+      - '%nvhpc'
+      - '%oneapi'
+      - '%pgi'
     - Batchsystem_pckgs: &Batchsystem_pckgs
         - slurm
     - Compiler_pckgs: &Compiler_pckgs
@@ -559,7 +559,6 @@ spack:
     - ['%gcc@8.3.0']
     - [$mpi]
     - [$blas]
-    - [^boost@1.63.0+python+numpy cxxstd=11 +icu ^icu4c cxxstd=11]
     - [$python]
   - matrix:
     - [gromacs, h5hut+mpi, lammps, visit]
@@ -570,6 +569,10 @@ spack:
   - matrix:
     - [cp2k@9.1]
     - ['%oneapi']
+    - [^intel-oneapi-mpi]
+    - [^libxsmm%oneapi]
+    - [^libint%oneapi]
+    - [^libxc%oneapi]
     - [$python]
   - matrix:
     - [relion +cuda cuda_arch=61]