QuantumESPRESSO v7.5

config.yaml

@@ -420,6 +420,14 @@ uenvs:
         santis: [gh200]
         daint: [gh200]
         eiger: [zen2]
+    "v7.5":
+      recipes:
+        gh200: v7.5/gh200
+        zen2: v7.5/mc
+      deploy:
+        santis: [gh200]
+        daint: [gh200]
+        eiger: [zen2]
   sirius:
     "v7.5":
       recipes:

recipes/quantumespresso/v7.5/gh200/compilers.yaml

@@ -0,0 +1,4 @@
+gcc:
+   version: "14"
+nvhpc:
+  version: "26.1"

recipes/quantumespresso/v7.5/gh200/config.yaml

@@ -0,0 +1,10 @@
+name: quantumespresso
+version: 2
+spack:
+  repo: https://github.com/spack/spack.git
+  commit: releases/v1.2
+  packages:
+    repo: https://github.com/spack/spack-packages.git
+    commit: badd2122140f3850ac5e57a7ece1e885cc1436ce
+store: /user-environment
+description: QuantumESPRESSO on GH200

recipes/quantumespresso/v7.5/gh200/environments.yaml

@@ -0,0 +1,30 @@
+nvhpc-env:
+  compiler: [gcc, nvhpc]
+  network:
+      mpi: cray-mpich@9.1.0+cuda %c,cxx,fortran=nvhpc
+      specs: [ 'libfabric@2.3 +gdrcopy %c=gcc' ]
+  unify: when_possible
+  specs:
+  - quantum-espresso@7.5  +libxc +cuda +scalapack +elpa +openmp +mpigpu +gipaw +oscdft +wannier90_external hdf5=parallel %c,cxx,fortran=nvhpc
+  - nvpl-scalapack
+  - wannier90
+  - fftw%nvhpc
+  - nvpl-blas threads=openmp
+  - nvpl-lapack threads=openmp
+  - libxc~cuda %c,fortran=nvhpc
+  - cmake
+  - elpa +cuda %c,cxx,fortran=nvhpc
+  - hdf5 %nvhpc
+  - cuda
+  packages:
+  - git
+  variants:
+  - +mpi
+  - +cuda
+  - cuda_arch=90
+  views:
+    default:
+      link: roots
+    develop:
+      exclude: ['quantum-espresso', 'patchelf', 'git']
+      link: roots

recipes/quantumespresso/v7.5/gh200/extra/reframe.yaml

@@ -0,0 +1,24 @@
+develop:
+  features:
+    - cuda
+    - mpi
+    - qe-dev
+  cc: mpicc
+  cxx: mpic++
+  ftn: mpifort
+  views:
+    - modules
+  activation:
+   - module load cmake fftw nvhpc nvpl-lapack nvpl-blas cray-mpich netlib-scalapack libxc cray-mpich cuda
+modules:
+  features:
+    - cuda
+    - mpi
+    - qe
+  cc: mpicc
+  cxx: mpic++
+  ftn: mpifort
+  views:
+    - modules
+  activation:
+    - module load quantum-espresso nvhpc

recipes/quantumespresso/v7.5/gh200/modules.yaml

@@ -0,0 +1,23 @@
+modules:
+  # Paths to check when creating modules for all module sets
+  prefix_inspections:
+    bin:
+      - PATH
+    lib:
+      - LD_LIBRARY_PATH
+    lib64:
+      - LD_LIBRARY_PATH
+
+  default:
+    arch_folder: false
+    # Where to install modules
+    roots:
+      tcl: /user-environment/modules
+    tcl:
+      all:
+        autoload: none
+      hash_length: 0
+      exclude_implicits: true
+      exclude: ['%gcc@7.5.0', 'gcc %gcc@7.5.0']
+      projections:
+        all: '{name}/{version}'

recipes/quantumespresso/v7.5/gh200/repo

@@ -0,0 +1 @@
+../repo

recipes/quantumespresso/v7.5/mc/compilers.yaml

@@ -0,0 +1,2 @@
+gcc:
+  version: "14.3"

recipes/quantumespresso/v7.5/mc/config.yaml

@@ -0,0 +1,10 @@
+name: quantumespresso
+version: 2
+spack:
+  commit: releases/v1.2
+  repo: https://github.com/spack/spack.git
+  packages:
+    repo: https://github.com/spack/spack-packages.git
+    commit: badd2122140f3850ac5e57a7ece1e885cc1436ce
+store: /user-environment
+description: QuantumESPRESSO on Zen2

recipes/quantumespresso/v7.5/mc/environments.yaml

@@ -0,0 +1,22 @@
+gcc-env:
+  compiler: [gcc]
+  network:
+      mpi: cray-mpich@8.1.32
+  unify: true
+  specs:
+  - quantum-espresso@7.5 +libxc +oscdft +wannier90_external +gipaw +scalapack +elpa +openmp hdf5=parallel
+  - netlib-scalapack
+  - wannier90
+  - cmake
+  - libxc
+  - fftw
+  - hdf5
+  - openblas threads=openmp
+  variants:
+  - +mpi
+  views:
+    default:
+      link: roots
+    develop:
+      exclude: ['quantum-espresso', 'patchelf', 'git']
+      link: roots

recipes/quantumespresso/v7.5/mc/extra/reframe.yaml

@@ -0,0 +1,26 @@
+develop:
+  features:
+    - mpi
+    - qe-dev
+  cc: mpicc
+  cxx: mpic++
+  ftn: mpifort
+  views:
+    - modules
+  activation:
+   - module load cmake fftw openblas cray-mpich netlib-scalapack libxc
+  extras:
+    version: v7.5
+modules:
+  features:
+    - mpi
+    - qe
+  cc: mpicc
+  cxx: mpic++
+  ftn: mpifort
+  views:
+    - modules
+  activation:
+    - module load quantum-espresso
+  extras:
+    version: v7.5

recipes/quantumespresso/v7.5/mc/modules.yaml

@@ -0,0 +1,23 @@
+modules:
+  # Paths to check when creating modules for all module sets
+  prefix_inspections:
+    bin:
+      - PATH
+    lib:
+      - LD_LIBRARY_PATH
+    lib64:
+      - LD_LIBRARY_PATH
+
+  default:
+    arch_folder: false
+    # Where to install modules
+    roots:
+      tcl: /user-environment/modules
+    tcl:
+      all:
+        autoload: none
+      hash_length: 0
+      exclude_implicits: true
+      exclude: ['%gcc@7.5.0', 'gcc %gcc@7.5.0']
+      projections:
+        all: '{name}/{version}'

recipes/quantumespresso/v7.5/mc/repo

@@ -0,0 +1 @@
+../repo

recipes/quantumespresso/v7.5/repo/packages/elpa/0001-add-cpp17-flag.patch

@@ -0,0 +1,25 @@
+From b5ae0e1984464513841f7125f18ac2cbcbf2e470 Mon Sep 17 00:00:00 2001
+From: Simon Pintarelli <simon.pintarelli@cscs.ch>
+Date: Wed, 27 May 2026 22:43:10 +0200
+Subject: [PATCH] add cpp17 flag
+
+---
+ manual_cpp | 2 +-
+ 1 file changed, 1 insertion(+), 1 deletion(-)
+
+diff --git a/manual_cpp b/manual_cpp
+index b3bdaf9..10c1345 100755
+--- a/manual_cpp
++++ b/manual_cpp
+@@ -75,7 +75,7 @@ tmp_filename = tmp_filename[-250:]
+
+ if (ext==".cu"):
+     # preprocess
+-    list_preprocess_call_cu  = ["nvcc"]  + cpp_args + ["-E"] + [file] + ["-o"] + [tmp_filename]
++    list_preprocess_call_cu  = ["nvcc"]  + cpp_args + ["-std=c++17"] + ["-E"] + [file] + ["-o"] + [tmp_filename]
+     check_call(list_preprocess_call_cu)
+
+     # compile
+-- 
+2.54.0
+

recipes/quantumespresso/v7.5/repo/packages/elpa/fujitsu.patch

@@ -0,0 +1,65 @@
+From 8bda2149e4398bb6e6b66e601151966c91f9ec78 Mon Sep 17 00:00:00 2001
+From: m-shunji <m.shunji@fujitsu.com>
+Date: Wed, 13 Sep 2023 17:58:26 +0900
+Subject: [PATCH] Fix compile error in disabling openmp
+
+---
+ src/elpa_impl_math_template.F90 | 6 +++---
+ test/Fortran/test_autotune.F90  | 4 ++--
+ 2 files changed, 5 insertions(+), 5 deletions(-)
+
+diff --git a/src/elpa_impl_math_template.F90 b/src/elpa_impl_math_template.F90
+index f87a0ad..b41c0c3 100644
+--- a/src/elpa_impl_math_template.F90
++++ b/src/elpa_impl_math_template.F90
+@@ -888,10 +888,10 @@
+ #endif
+ #ifdef COMPLEXCASE
+ #ifdef DOUBLE_PRECISION_COMPLEX
+-                    & !bind(C, name="elpa_solve_tridiagonal_dc")
++                    bind(C, name="elpa_solve_tridiagonal_dc")
+ #endif
+ #ifdef SINGLE_PRECISION_COMPLEX
+-                    & !bind(C, name="elpa_solve_tridiagonal_fc")
++                    bind(C, name="elpa_solve_tridiagonal_fc")
+ #endif
+ #endif
+
+@@ -913,4 +913,4 @@
+               &ELPA_IMPL_SUFFIX&
+               & (self, d, e, q, error)
+     end subroutine
+-    
+\ No newline at end of file
++    
+diff --git a/test/Fortran/test_autotune.F90 b/test/Fortran/test_autotune.F90
+index 4662564..5355ab3 100644
+--- a/test/Fortran/test_autotune.F90
++++ b/test/Fortran/test_autotune.F90
+@@ -312,8 +312,8 @@ program test
+      status = check_correctness_analytic(na, nev, ev, z, nblk, myid, np_rows, np_cols, my_prow, my_pcol, &
+                                          .true., .true., print_times=.false.)
+      a(:,:) = as(:,:)
+-     call e%autotune_print_state(tune_state)
+-     call e%autotune_save_state(tune_state, "saved_state_"//trim(iter_string)//".txt")
++     call e%autotune_print_state(tune_state, error_elpa)
++     call e%autotune_save_state(tune_state, "saved_state_"//trim(iter_string)//".txt", error_elpa)
+    end do
+
+    !! set and print the autotuned-settings
+-- 
+1.8.3.1
+diff --git a/manual_cpp b/manual_cpp
+index 6f74a79..dbdfc65 100755
+--- a/manual_cpp
++++ b/manual_cpp
+@@ -46,7 +46,7 @@ elif len(files) == 0:
+ elif len(files) == 1:
+     file, = files
+
+-tmp_filename = "manually_preprocessed_" + file.replace("/", "_")
++tmp_filename = "manually_preprocessed_" + file.replace("/", "_").replace("-", "_")
+
+ try:
+     output = args.index("-o")
+

recipes/quantumespresso/v7.5/repo/packages/elpa/hipcc.patch

@@ -0,0 +1,23 @@
+diff --git a/hipcc_wrap b/hipcc_wrap
+index 9c843ace84..344e7247e9 100755
+--- a/hipcc_wrap
++++ b/hipcc_wrap
+@@ -1,4 +1,4 @@
+-#!/bin/sh
++#!/bin/bash
+
+ ARGS=()
+ for arg in "$@"; do
+diff --git a/test/shared/GPU/ROCm/test_rocmFunctions.hip b/test/shared/GPU/ROCm/test_rocmFunctions.hip
+index ddb5956950..b04368d71a 100644
+--- a/test/shared/GPU/ROCm/test_rocmFunctions.hip
++++ b/test/shared/GPU/ROCm/test_rocmFunctions.hip
+@@ -331,7 +331,7 @@
+ #else /* HIPBLAS */
+ #include "rocblas/rocblas.h"
+ #ifdef WITH_AMD_ROCSOLVER
+-#include <rocsolver.h>
++#include <rocsolver/rocsolver.h>
+ #endif
+ #endif /* HIPBLAS */
+ #include "hip/hip_runtime_api.h"