From 717f66d6e475d7c22176650b31b35d8e399fb6c6 Mon Sep 17 00:00:00 2001
From: Nicolas Richart <nicolas.richart@epfl.ch>
Date: Wed, 26 Jun 2024 18:09:57 +0200
Subject: [PATCH] Tuning more preferences
---
stacks/pinot-noir/packages_jed.yaml | 3 +--
stacks/pinot-noir/packages_stack.yaml | 31 +++++++++++++++++++++++----
stacks/pinot-noir/spack.yaml | 10 ++++-----
3 files changed, 33 insertions(+), 11 deletions(-)
diff --git a/stacks/pinot-noir/packages_jed.yaml b/stacks/pinot-noir/packages_jed.yaml
index 9426e21..4195788 100644
--- a/stacks/pinot-noir/packages_jed.yaml
+++ b/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:
diff --git a/stacks/pinot-noir/packages_stack.yaml b/stacks/pinot-noir/packages_stack.yaml
index 759843b..ba30084 100644
--- a/stacks/pinot-noir/packages_stack.yaml
+++ b/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'
diff --git a/stacks/pinot-noir/spack.yaml b/stacks/pinot-noir/spack.yaml
index 186e795..bb829ba 100644
--- a/stacks/pinot-noir/spack.yaml
+++ b/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
--
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