QuantumESPRESSO v7.4

config.yaml

@@ -307,6 +307,13 @@ uenvs:
         todi: [gh200]
         daint: [gh200]
         eiger: [zen2]
+    "v7.4":
+      recipes:
+        gh200: v7.4/gh200
+        zen2: v7.4/mc
+      deploy:
+        santis: [gh200]
+        daint: [gh200]
   sirius:
     "v7.5":
       recipes:

recipes/quantumespresso/v7.3.1/gh200/environments.yaml

@@ -9,13 +9,14 @@ nvhpc-env:
     gpu: cuda
   unify: true
   specs:
-  - [email protected] %nvhpc +libxc +cuda +nvtx +scalapack +openmp +mpigpu
+  - [email protected] %nvhpc +libxc +cuda +nvtx +scalapack +openmp +mpigpu hdf5=parallel
   - netlib-scalapack
   - fftw%nvhpc
   - nvpl-blas threads=openmp
   - nvpl-lapack threads=openmp
   - libxc%nvhpc~cuda
   - cmake
+  - hdf5 %nvhpc
   - [email protected] ~blas ~lapack ~mpi
   packages:
   - git

recipes/quantumespresso/v7.4/gh200/compilers.yaml

@@ -0,0 +1,9 @@
+bootstrap:
+  spec: gcc@12
+gcc:
+  specs:
+  - gcc@12
+llvm:
+  requires: gcc@12
+  specs:
+  - [email protected]

recipes/quantumespresso/v7.4/gh200/config.yaml

@@ -0,0 +1,6 @@
+name: quantumespresso
+store: /user-environment
+description: QuantumESPRESSO 7.4 +cuda
+spack:
+  repo: https://github.com/spack/spack.git
+  commit: releases/v0.23

recipes/quantumespresso/v7.4/gh200/environments.yaml

@@ -0,0 +1,32 @@
+nvhpc-env:
+  compiler:
+    - toolchain: gcc
+      spec: gcc@12
+    - toolchain: llvm
+      spec: nvhpc
+  mpi:
+    spec: [email protected]%nvhpc
+    gpu: cuda
+  unify: true
+  specs:
+  - [email protected] %nvhpc +libxc +cuda +nvtx +scalapack +openmp +mpigpu hdf5=parallel
+  - netlib-scalapack
+  - fftw%nvhpc
+  - nvpl-blas threads=openmp
+  - nvpl-lapack threads=openmp
+  - libxc%nvhpc~cuda
+  - cmake
+  - hdf5 %nvhpc
+  - [email protected] ~blas ~lapack ~mpi
+  packages:
+  - git
+  variants:
+  - +mpi
+  - +cuda
+  - cuda_arch=90
+  views:
+    default:
+      link: roots
+    develop:
+      exclude: ['quantum-espresso', 'patchelf', 'git']
+      link: roots

recipes/quantumespresso/v7.4/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
+modules:
+  features:
+    - cuda
+    - mpi
+    - qe
+  cc: mpicc
+  cxx: mpic++
+  ftn: mpifort
+  views:
+    - modules
+  activation:
+    - module load quantum-espresso

recipes/quantumespresso/v7.4/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: ['%[email protected]', 'gcc %[email protected]']
+      projections:
+        all: '{name}/{version}'

recipes/quantumespresso/v7.4/gh200/repo/packages/quantum-espresso/configure_aocc.patch

@@ -0,0 +1,72 @@
+diff --git a/install/configure b/install/configure_aocc
+index 66337d1..d2c04af 100755
+--- a/install/configure
++++ b/install/configure_aocc
+@@ -3199,6 +3199,7 @@
+         ifort_version=`$mpif90 -V 2>&1 | grep "Intel(R)"`
+         pgf_version=`$mpif90 -V 2>&1 | grep "^pgf"`
+         nvfortran_version=`$mpif90 -V 2>&1 | grep "^nvfortran"`
++        aoccflang_version=`$mpif90 -v 2>&1 | grep "AMD clang version"`
+         gfortran_version=`$mpif90 -v 2>&1 | grep "gcc version"`
+         nagfor_version=`$mpif90 -v 2>&1 | grep "NAG Fortran"`
+         xlf_version=`$mpif90 -v 2>&1 | grep "xlf"`
+@@ -3215,6 +3216,12 @@ case "$arch" in
+                 version=`echo $nvfortran_version | cut -d ' ' -f2`
+                 echo "${ECHO_T}nvfortran $version"
+                 f90_in_mpif90="nvfortran"
++        elif test "$aoccflang_version" != ""
++        then
++                version=`echo $aoccflang_version | cut -d" " -f 5`
++                echo "${ECHO_T}mpif90 $version"
++                f90_in_mpif90="mpif90"
++                try_foxflags="-D__PGI"
+         elif test "$pgf_version" != ""
+         then
+                 version=`echo $pgf_version | cut -d ' ' -f2`
+@@ -3397,6 +3404,9 @@ ppc64-bg*:*xlf90_r )
+ ppc64-bg*:*xlf90 )
+         try_cc="bgxlc"
+         ;;
++*:mpif90 )
++        try_cc="mpicc $try_cc"
++        ;;
+ ppc64:*xlf* | ppc64le:*xlf* )
+         try_cc="xlc_r $try_cc"
+         ;;
+@@ -3779,6 +3789,10 @@ necsx:* )
+ ppc64le:* )
+         try_cflags="-O3"
+         ;;
++x86_64:* )
++        try_cflags=" -Mstack_arrays"
++        try_dflags="-D__OPENMP"
++        ;;
+ ppc64-bg:* )
+         try_cflags="-O3 -q32"
+         ;;
+@@ -3915,6 +3929,16 @@ crayxt*:cray* )
+         try_dflags="$try_dflags -D__CRAY"
+         have_cpp=0
+         ;;
++*:*mpif90 )
++        try_fflags="-Mstack_arrays"
++        try_fflags_openmp="-fopenmp"
++        try_f90flags=" \$(FFLAGS) -cpp -Mpreprocess -Mstack_arrays"
++        try_foxflags="-D__PGI"
++        try_fflags_noopt="-O0"
++        try_ldflags=""
++        try_ldflags_openmp="-fopenmp"
++        try_ldflags_static="-static"
++        ;;
+ crayxt*:pgf* )
+ # see comment above for pgf*
+ 	    try_fflags_nomain="-Mnomain"
+@@ -7815,7 +7839,7 @@ $as_echo "$as_me: WARNING: *** HDF5 version must be 1.8.16 or later" >&2;};
+              if test $with_hdf5_libs -eq 1; then
+                 hdf5_libs=$with_hdf5_libline
+              else
+-                hdf5_libs=`$with_hdf5_path/bin/h5pfc -show | awk -F'-L' '{$1=""; for (i=2; i<=NF;i++) $i="-L"$i; print $0}'`
++                hdf5_libs=`$with_hdf5_path/bin/h5pfc -show | awk -F'-L' '{$1=""; for (i=2; i<=NF;i++) $i="-L"$i; print $0}' | xargs`
+              fi
+          elif command -v h5pfc >/dev/null; then
+              if test $with_hdf5_libs -eq 1; then

recipes/quantumespresso/v7.4/gh200/repo/packages/quantum-espresso/dspev_drv_elpa.patch

@@ -0,0 +1,42 @@
+diff -ruN LAXlib-orig/dspev_drv.f90 LAXlib/dspev_drv.f90
+--- a/LAXlib/dspev_drv.f90	2017-06-12 15:00:46.157372185 +0200
++++ b/LAXlib/dspev_drv.f90	2017-06-12 15:01:19.937371580 +0200
+@@ -708,11 +708,11 @@
+
+ #if defined(__ELPA_2016)
+      ! -> ELPA 2016.11.001_pre
+-     ierr = elpa_get_communicators(ortho_comm, my_prow, my_pcol,mpi_comm_rows, mpi_comm_cols)
+-     success = solve_evp_real_1stage(n,  n,   s, lds,    w,  vv, lds,SIZE(s,2),nb  ,mpi_comm_rows, mpi_comm_cols, ortho_comm)
++     !ierr = elpa_get_communicators(ortho_comm, my_prow, my_pcol,mpi_comm_rows, mpi_comm_cols)
++     !success = solve_evp_real_1stage(n,  n,   s, lds,    w,  vv, lds,SIZE(s,2),nb  ,mpi_comm_rows, mpi_comm_cols, ortho_comm)
+      ! -> ELPA 2016.05.003
+-     !ierr = get_elpa_row_col_comms(ortho_comm, my_prow, my_pcol,mpi_comm_rows, mpi_comm_cols)
+-     !success = solve_evp_real_1stage(n,  n,   s, lds,    w,  vv, lds,SIZE(s,2),nb  ,mpi_comm_rows, mpi_comm_cols)
++     ierr = get_elpa_row_col_comms(ortho_comm, my_prow, my_pcol,mpi_comm_rows, mpi_comm_cols)
++     success = solve_evp_real_1stage(n,  n,   s, lds,    w,  vv, lds,SIZE(s,2),nb  ,mpi_comm_rows, mpi_comm_cols)
+ #elif defined(__ELPA_2015)
+      ierr = get_elpa_row_col_comms(ortho_comm, my_prow, my_pcol,mpi_comm_rows, mpi_comm_cols)
+      ierr = solve_evp_real(n,  n,   s, lds,    w,  vv, lds,SIZE(s,2),nb  ,mpi_comm_rows, mpi_comm_cols)
+diff -ruN LAXlib-orig/zhpev_drv.f90 LAXlib/zhpev_drv.f90
+--- a/LAXlib/zhpev_drv.f90	2017-06-12 15:00:46.157372185 +0200
++++ b/LAXlib/zhpev_drv.f90	2017-06-12 15:02:09.309370696 +0200
+@@ -1519,13 +1519,13 @@
+
+ #if defined(__ELPA_2016)
+      ! -> ELPA 2016.11.001_pre
+-     ierr = elpa_get_communicators(ortho_comm, my_prow, my_pcol,mpi_comm_rows, mpi_comm_cols)
+-     success = solve_evp_complex_1stage_double(n, n, h, size(h,1), w,  v, size(h,1), size(h,2), nb, &
+-                           mpi_comm_rows, mpi_comm_cols, ortho_comm)
++     !ierr = elpa_get_communicators(ortho_comm, my_prow, my_pcol,mpi_comm_rows, mpi_comm_cols)
++     !success = solve_evp_complex_1stage_double(n, n, h, size(h,1), w,  v, size(h,1), size(h,2), nb, &
++     !                      mpi_comm_rows, mpi_comm_cols, ortho_comm)
+      ! -> ELPA 2016.05.003
+-     !ierr = get_elpa_row_col_comms(ortho_comm, my_prow, my_pcol,mpi_comm_rows, mpi_comm_cols)
+-     !success = solve_evp_complex(n, n, h, size(h,1), w,  v, size(h,1), size(h,2), nb, &
+-     !                      mpi_comm_rows, mpi_comm_cols)
++     ierr = get_elpa_row_col_comms(ortho_comm, my_prow, my_pcol,mpi_comm_rows, mpi_comm_cols)
++     success = solve_evp_complex(n, n, h, size(h,1), w,  v, size(h,1), size(h,2), nb, &
++                           mpi_comm_rows, mpi_comm_cols)
+ #elif defined(__ELPA_2015)
+      ierr = get_elpa_row_col_comms(ortho_comm, my_prow, my_pcol,mpi_comm_rows, mpi_comm_cols)
+      ierr = solve_evp_complex(n, n, h, size(h,1), w,  v, size(h,1), size(h,2), nb, &

recipes/quantumespresso/v7.4/gh200/repo/packages/quantum-espresso/fj-fox.patch

@@ -0,0 +1,10 @@
+--- spack-src/install/extlibs_makefile.org	2021-01-22 10:11:00.527343202 +0900
++++ spack-src/install/extlibs_makefile	2021-01-22 10:15:24.319956918 +0900
+@@ -89,6 +89,7 @@
+         mkdir ../FoX; \
+ 	(gzip -dc ../archive/fox.tgz | (cd ../FoX; tar -xvf -)); \
+ 	cd ../FoX/fox/; export FC=$(F90); export FCFLAGS="$(FOX_FLAGS)"; \
++	sed -i 's/"-out " "-o "/"-o " "-out "/' configure; \
+ 	./configure --prefix=$(TOPDIR)/FoX ;\
+ 	$(MAKE) install; cd ../; rm -fr fox;fi
+ # ELPA

recipes/quantumespresso/v7.4/gh200/repo/packages/quantum-espresso/fj-intent.6.4.1.patch

@@ -0,0 +1,11 @@
+--- spack-src/PHonon/Gamma/dgradcorr.f90.org	2021-01-27 16:41:04.692204340 +0900
++++ spack-src/PHonon/Gamma/dgradcorr.f90	2021-01-27 16:44:03.877839298 +0900
+@@ -22,7 +22,7 @@
+
+   REAL(DP), INTENT(IN) :: rho (dfft%nnr, nspin), grho (3, dfft%nnr, nspin), &
+        g (3, dfft%ngm)
+-  REAL(DP), INTENT(OUT):: drho (dfft%nnr,nspin),&
++  REAL(DP), INTENT(IN):: drho (dfft%nnr,nspin),&
+        dvxc_rr(dfft%nnr, nspin, nspin), dvxc_sr (dfft%nnr, nspin, nspin), &
+        dvxc_ss (dfft%nnr,nspin, nspin), dvxc_s (dfft%nnr, nspin, nspin)
+   REAL(DP), INTENT(INOUT) ::  dvxc (dfft%nnr, nspin)

recipes/quantumespresso/v7.4/gh200/repo/packages/quantum-espresso/fj.6.5.patch

@@ -0,0 +1,23 @@
+--- spack-src/install/configure.org	2021-01-22 12:21:20.196915072 +0900
++++ spack-src/install/configure	2021-01-22 12:24:47.562530103 +0900
+@@ -3127,6 +3127,7 @@
+         pgf_version=`$mpif90 -V 2>&1 | grep "^pgf"`
+         gfortran_version=`$mpif90 -v 2>&1 | grep "gcc version"`
+         nagfor_version=`$mpif90 -v 2>&1 | grep "NAG Fortran"`
++	frt_version=`$mpif90 -v 2>&1 | grep "Fujitsu Fortran Compiler"`
+         xlf_version=`$mpif90 -v 2>&1 | grep "xlf"`
+         #
+         if test "$ifort_version" != ""
+@@ -3160,6 +3161,12 @@
+                 echo "${ECHO_T}xlf (version unknonw)"
+                 f90_in_mpif90="xlf"
+                 try_dflags="-D__XLF"
++	elif test "$frt_version" != ""
++	then
++		version=`echo $frt_version | cut -d" " -f 5`
++		echo "${ECHO_T}frt $version"
++		f90_in_mpif90="frt"
++		try_foxflags="-D__FUJITSU"
+         else
+                 echo "${ECHO_T}unknown, assuming gfortran"
+                 f90_in_mpif90="gfortran"

recipes/quantumespresso/v7.4/gh200/repo/packages/quantum-espresso/fj.6.6.patch

@@ -0,0 +1,23 @@
+--- spack-src/install/configure.org	2021-01-15 09:27:53.000000000 +0900
++++ spack-src/install/configure	2021-01-15 09:26:53.000000000 +0900
+@@ -3200,6 +3200,7 @@
+         nagfor_version=`$mpif90 -v 2>&1 | grep "NAG Fortran"`
+         xlf_version=`$mpif90 -v 2>&1 | grep "xlf"`
+         armflang_version=`$mpif90 -v 2>&1 | grep "Arm C/C++/Fortran Compiler version"`
++        frt_version=`$mpif90 -v 2>&1 | grep "Fujitsu Fortran Compiler"`
+         #
+         if test "$ifort_version" != ""
+         then
+@@ -3237,6 +3238,12 @@
+                 f90_minor_version=`echo $version | cut -d. -f2`
+                 f90_in_mpif90="armflang"
+                 try_foxflags="-D__PGI"
++        elif test "$frt_version" != ""
++        then
++                version=`echo $frt_version | cut -d" " -f 5`
++                echo "${ECHO_T}frt $version"
++                f90_in_mpif90="frt"
++                try_foxflags="-D__FUJITSU"
+         else
+                 echo "${ECHO_T}unknown, assuming gfortran"
+                 f90_in_mpif90="gfortran"

recipes/quantumespresso/v7.4/gh200/repo/packages/quantum-espresso/gipaw-eccee44.patch

@@ -0,0 +1,8 @@
+--- spack-src/external/submodule_commit_hash_records.org	2023-11-15 18:38:47.485317449 -0300
++++ spack-src/external/submodule_commit_hash_records	2023-11-15 18:39:02.661861757 -0300
+@@ -5,4 +5,4 @@
+ 82005cbb65bdf5d32ca021848eec8f19da956a77 mbd
+ f72ab25fa4ea755c1b4b230ae8074b47d5509c70 pw2qmcpack
+ 1d6b187374a2d50b509e5e79e2cab01a79ff7ce1 wannier90
+-f5823521ad8fdd8b8e9e29197eedb354f9b9146d qe-gipaw
++eccee44d3caf1c930fb72ad9c741fbb743eabf45 qe-gipaw