Tuning more preferences

stacks/pinot-noir/packages_jed.yaml

@@ -4,7 +4,7 @@ packages:
     require:
       - "~rocm"
 
-      - spec: cuda_arch=89,90 target=icelake
+      - spec: cuda_arch=90 target=icelake
         when: '+cuda'
 
       - spec: '~cuda'
@@ -43,7 +43,6 @@ packages:
   # ---------------------------------------------------------------------------
   # Externals
   # ---------------------------------------------------------------------------
-
   hcoll:
     buildable: False
     externals:

stacks/pinot-noir/packages_stack.yaml

@@ -44,6 +44,9 @@ packages:
   # ----------------------------------------------------------------------------
   # Requirements
   # ----------------------------------------------------------------------------
+  adios2:
+    require: ['+kokkos']
+
   boost:
     prefer: ['~mpi']
     require: ['cxxstd=14', '+icu', '+python', '+numpy', '+atomic', '+chrono',
@@ -59,13 +62,16 @@ packages:
     - spec: '+allow-unsupported-compilers'
       when: '%oneapi'
 
-  gnuplot:
-    require:
-    - spec: '@5.4.10'
+  fenics-dolfinx:
+    require: ['+slepc']
 
   fftw:
     prefer: ['+mpi', '+openmp']
 
+  gnuplot:
+    require:
+    - spec: '@5.4.10'
+
   hdf5:
     prefer:
     - spec: '+mpi'
@@ -85,6 +91,14 @@ packages:
   intel-oneapi-mkl:
     prefer: ['+cluster']
 
+  lammps:
+    require: ['build_type=Release', '+asphere', '+atc', '+body', '+class2',
+    '+colloid', '+compress', '+coreshell', '+dipole', '+diffraction', '+extra-dump',
+    '+granular', '+h5md', '+kspace', '+latboltz', '+latte', '+lib', '+manybody',
+    '+mc', '+misc', '+molecule', '+mpi', '+mpiio', '+netcdf', '+peri', '~poems',
+    '+python', '+qeq', '+replica ', '+rigid', '+shock', '+ml-snap', '+srd',
+    '+voronoi', '+plumed', '+kokkos']
+
   libfabric:
     require:
     - spec: 'fabrics=mlx,mrail,psm3,verbs,udp,tcp,sockets,shm'
@@ -107,6 +121,9 @@ packages:
   openblas:
     prefer: ['threads=pthreads']
 
+  opencv:
+    prefer: ['+vtk', '+python3']
+
   openmpi:
     require:
     - spec: '@5.0.3 fabrics=ofi,ucx,verbs schedulers=slurm ~rsh +romio romio-filesystem=gpfs +internal-pmix ~memchecker'
@@ -115,7 +132,7 @@ packages:
 
   petsc:
     require:
-    - spec: '+hypre +mumps +saws +scalapack +mpi +suite-sparse'
+    - spec: '+hypre +mumps +saws +scalapack +mpi +suite-sparse +kokkos'
 
   python:
     require:
@@ -123,6 +140,12 @@ packages:
     - spec: '+optimizations'
       when: '%gcc'
 
+  py-tensorflow:
+    require: ['+mpi']
+
+  py-torch:
+    require: ['+mpi', '~magma']
+
   suite-sparse:
     require:
     - spec: '@7.3.1'

stacks/pinot-noir/spack.yaml

@@ -276,10 +276,10 @@ spack:
         - adios2
         - cp2k +mpi +plumed +openmp smm=blas
         # - fenics +parmetis +hdf5 +scotch +suite-sparse ~vtk ~trilinos
-        - fenics-dolfinx +slepc
+        - fenics-dolfinx
         - gromacs +mpi +plumed
-        - lammps build_type=Release +asphere +atc +body +class2 +colloid +compress +coreshell +dipole +diffraction +extra-dump +granular +h5md +kspace +latboltz +latte +lib +manybody +mc +misc +molecule +mpi +mpiio +netcdf +peri ~poems +python +qeq +replica +rigid +shock +ml-snap +srd +voronoi +plumed
-        - opencv +vtk +python3
+        - lammps
+        - opencv
         - openfoam +metis
         - paraview +shared +python +hdf5 ~osmesa +opengl2 +egl
         - py-fenics-basix
@@ -289,8 +289,8 @@ spack:
         - py-h5py
         - py-horovod
         - py-keras
-        - py-tensorflow +mpi
-        - py-torch@2.3.0 +mpi ~magma
+        - py-tensorflow
+        - py-torch
         - py-torchvision
         - relion ~mklfft
         - topaz