add psolver and futile

toolchains/foss2021a-cuda-mpi/spack.yaml

@@ -31,11 +31,11 @@ spack:
     - hdf5@1.12.2+mpi
     - netcdf-fortran@4.6.0 ^netcdf-c+mpi
     - etsf-io@1.0.4
+    - bigdft-futile@1.8.3+mpi
+    - bigdft-psolver@1.8.3+mpi
     # - openblas@0.3.15
     # - etsf-io@1.0.4
     # - libpspio@0.2.4  # missing in spack
-    # - bigdft-futile@1.8.3+mpi
-    # - bigdft-psolver@1.8.3+mpi
     # - dftbplus@19.1+mpi  # 21.1+serial
   specs:
   - matrix:

toolchains/foss2021a-mpi/spack.yaml

@@ -30,11 +30,11 @@ spack:
     - hdf5@1.12.2+mpi
     - netcdf-fortran@4.6.0 ^netcdf-c+mpi
     - etsf-io@1.0.4
+    - bigdft-futile@1.8.3+mpi
+    - bigdft-psolver@1.8.3+mpi
     # - openblas@0.3.15
     # - etsf-io@1.0.4
     # - libpspio@0.2.4  # missing in spack
-    # - bigdft-futile@1.8.3+mpi
-    # - bigdft-psolver@1.8.3+mpi
     # - dftbplus@19.1+mpi  # 21.1+serial
   specs:
   - matrix:

toolchains/foss2021a-serial/spack.yaml

@@ -23,10 +23,10 @@ spack:
     - hdf5@1.12.2~mpi
     - netcdf-fortran@4.6.0 ^netcdf-c~~mpi
     - etsf-io@1.0.4
+    - bigdft-futile@1.8.3~mpi
+    - bigdft-psolver@1.8.3~mpi
     # - openblas@0.3.15
     # - libpspio@0.2.4  # missing in spack
-    # - bigdft-futile@1.8.3~mpi
-    # - bigdft-psolver@1.8.3~mpi
     # - dftbplus@19.1~mpi  # 21.1+serial
   specs:
   - matrix:

toolchains/foss2022a-cuda-mpi/spack.yaml

@@ -31,11 +31,11 @@ spack:
     - hdf5@1.12.2+mpi
     - netcdf-fortran@4.6.0 ^netcdf-c+mpi
     - etsf-io@1.0.4
+    - bigdft-futile@1.8.3+mpi
+    - bigdft-psolver@1.8.3+mpi
     # - openblas@0.3.15
     # - etsf-io@1.0.4
     # - libpspio@0.2.4  # missing in spack
-    # - bigdft-futile@1.8.3+mpi
-    # - bigdft-psolver@1.8.3+mpi
     # - dftbplus@19.1+mpi  # 21.1+serial
   specs:
   - matrix:

toolchains/foss2022a-mpi/spack.yaml

@@ -30,11 +30,11 @@ spack:
     - hdf5@1.12.2+mpi
     - netcdf-fortran@4.6.0 ^netcdf-c+mpi
     - etsf-io@1.0.4
+    - bigdft-futile@1.8.3+mpi
+    - bigdft-psolver@1.8.3+mpi
     # - openblas@0.3.15
     # - etsf-io@1.0.4
     # - libpspio@0.2.4  # missing in spack
-    # - bigdft-futile@1.8.3+mpi
-    # - bigdft-psolver@1.8.3+mpi
     # - dftbplus@19.1+mpi  # 21.1+serial
   specs:
   - matrix:

toolchains/foss2022a-serial/spack.yaml

@@ -24,10 +24,10 @@ spack:
     - etsf-io@1.0.4
     - netcdf-fortran@4.6.0 ^netcdf-c~~mpi
     - etsf-io@1.0.4
+    - bigdft-futile@1.8.3~mpi
+    - bigdft-psolver@1.8.3~mpi
     # - flexiblas@3.0.4
     # - libpspio@0.2.4  # missing in spack
-    # - bigdft-futile@1.8.3~mpi
-    # - bigdft-psolver@1.8.3~mpi
     # - dftbplus@19.1~mpi  # 21.1+serial
   specs:
   - matrix: