From ab1eb327cf20d61c12f3a9e20241412c3ef236fd Mon Sep 17 00:00:00 2001 From: "dependabot[bot]" <49699333+dependabot[bot]@users.noreply.github.com> Date: Mon, 27 Oct 2025 06:19:15 +0000 Subject: [PATCH 1/6] Bump actions/upload-artifact from 4 to 5 Bumps [actions/upload-artifact](https://github.com/actions/upload-artifact) from 4 to 5. - [Release notes](https://github.com/actions/upload-artifact/releases) - [Commits](https://github.com/actions/upload-artifact/compare/v4...v5) --- updated-dependencies: - dependency-name: actions/upload-artifact dependency-version: '5' dependency-type: direct:production update-type: version-update:semver-major ... Signed-off-by: dependabot[bot] --- .github/workflows/nwchem_releasetar.yaml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.github/workflows/nwchem_releasetar.yaml b/.github/workflows/nwchem_releasetar.yaml index 4318116eba..31014446f0 100644 --- a/.github/workflows/nwchem_releasetar.yaml +++ b/.github/workflows/nwchem_releasetar.yaml @@ -69,7 +69,7 @@ jobs: run: | ls -lrt ${{ env.tmpdir_name }}/*tar* - name: Upload artifacts - uses: actions/upload-artifact@v4 + uses: actions/upload-artifact@v5 with: name: nwchem-tarball path: ${{ env.tmpdir_name }}/*tar* From 73eefef958c9ba136f40ba004b624588a8c9c2d9 Mon Sep 17 00:00:00 2001 From: edoapra Date: Tue, 28 Oct 2025 10:13:06 -0700 Subject: [PATCH 2/6] do not test mpich on macos --- .github/workflows/github_actions.yml | 7 +++++-- 1 file changed, 5 insertions(+), 2 deletions(-) diff --git a/.github/workflows/github_actions.yml b/.github/workflows/github_actions.yml index e65c02e520..be8aefeb45 100644 --- a/.github/workflows/github_actions.yml +++ b/.github/workflows/github_actions.yml @@ -36,6 +36,9 @@ jobs: - "tce" fc: - gfortran + exclude: + - os: macos-latest + mpi_impl: mpich include: - os: ubuntu-latest experimental: true @@ -241,7 +244,7 @@ jobs: use_libxc: 1 - os: macos-latest experimental: true - mpi_impl: mpich + mpi_impl: openmpi armci_network: MPI-TS nwchem_modules: "all" fc: flang @@ -428,7 +431,7 @@ jobs: xcode_version: 15.0.1 - os: macos-latest experimental: true - mpi_impl: mpich + mpi_impl: openmpi armci_network: MPI-TS nwchem_modules: "all" fc: gfortran-14 From 5d0738e49eab084fcb70bd7ecebb4c1b8cddd8a3 Mon Sep 17 00:00:00 2001 From: edoapra Date: Tue, 28 Oct 2025 10:13:38 -0700 Subject: [PATCH 3/6] use OMPI_FC for OpenMPI --- src/libext/elpa/build_elpa.sh | 11 +++++++++++ src/libext/scalapack/build_scalapa.sh | 8 ++++++++ travis/build_env.sh | 3 ++- travis/compile_nwchem.sh | 3 +++ travis/nwchem.bashrc | 2 ++ 5 files changed, 26 insertions(+), 1 deletion(-) diff --git a/src/libext/elpa/build_elpa.sh b/src/libext/elpa/build_elpa.sh index cbfa675e1b..4f36eab0ae 100755 --- a/src/libext/elpa/build_elpa.sh +++ b/src/libext/elpa/build_elpa.sh @@ -175,6 +175,17 @@ echo MPICH_CC is "$MPICH_CC" if [[ -z "$MPICH_CXX" ]] ; then export MPICH_CXX="$CXX" fi +if [[ -z "$OMPI_FC" ]] ; then + export OMPI_FC="$FC" +fi +echo OMPI_FC is "$OMPI_FC" +if [[ -z "$OMPI_CC" ]] ; then + export OMPI_CC="$CC" +fi +echo OMPI_CC is "$OMPI_CC" +if [[ -z "$OMPI_CXX" ]] ; then + export OMPI_CXX="$CXX" +fi #Intel MPI if [[ -z "$I_MPI_F90" ]] ; then export I_MPI_F90="$FC" diff --git a/src/libext/scalapack/build_scalapa.sh b/src/libext/scalapack/build_scalapa.sh index 12016cd1ca..f707e580c9 100755 --- a/src/libext/scalapack/build_scalapa.sh +++ b/src/libext/scalapack/build_scalapa.sh @@ -240,10 +240,18 @@ if [[ -z "$MPICH_FC" ]] ; then export MPICH_FC="$FC" fi echo MPICH_FC is "$MPICH_FC" +if [[ -z "$OMPI_FC" ]] ; then + export OMPI_FC="$FC" +fi +echo OMPI_FC is "$OMPI_FC" if [[ -z "$MPICH_CC" ]] ; then export MPICH_CC="$CC" fi echo MPICH_CC is "$MPICH_CC" +if [[ -z "$OMPI_CC" ]] ; then + export OMPI_CC="$CC" +fi +echo OMPI_CC is "$OMPI_CC" echo $(${MPICC} -show) #Intel MPI if [[ -z "$I_MPI_F90" ]] ; then diff --git a/travis/build_env.sh b/travis/build_env.sh index fb07462c7f..4702465035 100755 --- a/travis/build_env.sh +++ b/travis/build_env.sh @@ -10,6 +10,8 @@ fi os=`uname` dist="ubuntu" arch=`uname -m` +export MPICH_FC=$FC +export OMPI_FC=$FC env | grep FC || true env | grep CC || true if [[ "$os" == "Darwin" ]]; then @@ -143,7 +145,6 @@ fi if [[ "$MPI_IMPL" != "build_mpich" ]]; then #check mpi install if [[ "$MPI_IMPL" == "mpich" ]]; then - export MPICH_FC=$FC echo 'mpi90 -show' $("$HOMEBREW_PREFIX"/opt/mpich/bin/mpif90 -show) fi if [[ "$MPI_IMPL" == "openmpi" ]]; then diff --git a/travis/compile_nwchem.sh b/travis/compile_nwchem.sh index d4b9ad687e..2758caf5e4 100755 --- a/travis/compile_nwchem.sh +++ b/travis/compile_nwchem.sh @@ -22,12 +22,14 @@ fi cd $TRAVIS_BUILD_DIR/src #FDOPT="-O0 -g" export MPICH_FC=$FC +export OMPI_FC=$FC if [[ "$arch" == "aarch64" ]]; then if [[ "$FC" == "flang" ]] ; then FOPT="-O2 -ffast-math" elif [[ "$(basename -- $FC | cut -d \- -f 1)" == "nvfortran" ]] ; then export USE_FPICF=1 export MPICH_FC=nvfortran + export OMPI_FC=nvfortran env|egrep FC nvfortran -V else @@ -63,6 +65,7 @@ else if [[ "$FC" == "nvfortran" ]]; then export USE_FPICF=1 export MPICH_FC=nvfortran + export OMPI_FC=nvfortran nvfortran -V fi fi diff --git a/travis/nwchem.bashrc b/travis/nwchem.bashrc index 84ab6772b2..91d63a0686 100644 --- a/travis/nwchem.bashrc +++ b/travis/nwchem.bashrc @@ -49,6 +49,7 @@ if [[ "$FC" == "nvfortran" ]]; then export LD_LIBRARY_PATH=/opt/nvidia/hpc_sdk/Linux_"$arch"/latest/compilers/lib:$LD_LIBRARY_PATH export FC=nvfortran export MPICH_FC=nvfortran + export OMPI_FC=nvfortran fi if [[ "$FC" == "ifort" ]] || [[ "$FC" == "ifx" ]] ; then if [[ "$os" == "Darwin" ]]; then @@ -185,6 +186,7 @@ if [[ -z "$USE_INTERNALBLAS" ]]; then # if [[ ${FC} == gfortran ]] ; then if [[ "$MPI_IMPL" == "mpich" ]]; then export MPICH_FC=$FC + export OMPI_FC=$FC # if [[ "$arch" != "aarch64" ]]; then # export BUILD_MPICH=1 # fi From 08f96f919cc9d6a1a32736ca14cc860f2e05fcd9 Mon Sep 17 00:00:00 2001 From: edoapra Date: Tue, 28 Oct 2025 10:29:26 -0700 Subject: [PATCH 4/6] prune macos tests --- .github/workflows/github_actions.yml | 37 +++++++--------------------- 1 file changed, 9 insertions(+), 28 deletions(-) diff --git a/.github/workflows/github_actions.yml b/.github/workflows/github_actions.yml index be8aefeb45..05bfff41d6 100644 --- a/.github/workflows/github_actions.yml +++ b/.github/workflows/github_actions.yml @@ -255,7 +255,7 @@ jobs: mpi_impl: openmpi armci_network: MPI-TS nwchem_modules: "tinyqmpw" - fc: gfortran-12 + fc: gfortran-13 cc: gcc use_libxc: 1 xcode_version: 15.3 @@ -264,7 +264,7 @@ jobs: mpi_impl: openmpi armci_network: MPI-TS nwchem_modules: "tinyqmpw python" - fc: gfortran-13 + fc: gfortran-14 use_libxc: 1 xcode_version: 15.2 - os: ubuntu-22.04 @@ -304,7 +304,7 @@ jobs: mpi_impl: openmpi armci_network: MPI-PR nwchem_modules: "qmandpw qmd" - fc: gfortran-12 + fc: gfortran-13 xcode_version: 15.0.1 - os: macos-latest experimental: true @@ -318,16 +318,16 @@ jobs: experimental: true mpi_impl: openmpi armci_network: MPI-TS - nwchem_modules: "tinyqmpw" - fc: gfortran-12 - cc: gcc-12 + nwchem_modules: "tinyqmpw python" + fc: gfortran-14 + cc: gcc-14 xcode_version: 15.4 - os: macos-latest experimental: true mpi_impl: openmpi armci_network: MPI-TS nwchem_modules: "tinyqmpw" - fc: gfortran-13 + fc: gfortran-14 blas: "accelerate" blas_size: 4 - os: ubuntu-22.04 @@ -410,32 +410,13 @@ jobs: cc: gcc blas: "brew_openblas" blas_size: 4 - - os: macos-latest - experimental: true - mpi_impl: openmpi - armci_network: MPI-TS - nwchem_modules: "nwdft driver solvation" - fc: gfortran - cc: gcc - blas: "brew_openblas" - blas_size: 4 - - os: macos-15 - experimental: true - mpi_impl: openmpi - armci_network: MPI-TS - nwchem_modules: "nwdft driver solvation" - fc: gfortran - cc: gcc - blas: "brew_openblas" - blas_size: 4 - xcode_version: 15.0.1 - os: macos-latest experimental: true mpi_impl: openmpi armci_network: MPI-TS nwchem_modules: "all" - fc: gfortran-14 - cc: gcc-14 + fc: gfortran-15 + cc: gcc-15 blas: "build_openblas" blas_size: 8 fail-fast: false From e05512fa013ac1bce880f764e38cab38eac61bfd Mon Sep 17 00:00:00 2001 From: edoapra Date: Tue, 28 Oct 2025 10:52:32 -0700 Subject: [PATCH 5/6] tweak BUILD_MPICH settings --- travis/nwchem.bashrc | 6 +----- 1 file changed, 1 insertion(+), 5 deletions(-) diff --git a/travis/nwchem.bashrc b/travis/nwchem.bashrc index 91d63a0686..7e34e432d8 100644 --- a/travis/nwchem.bashrc +++ b/travis/nwchem.bashrc @@ -29,16 +29,12 @@ echo NWCHEM_TOP is $NWCHEM_TOP #TARBALL=https://github.com/nwchemgit/nwchem/releases/download/v7.0.0-beta1/nwchem-7.0.0-release.revision-5bcf0416-src.2019-11-01.tar.bz2 export USE_MPI=y export MPICH_INTERFACE_HOSTNAME=localhost # fix for Mpich interface errors -if [[ "$FC" == "flang" ]]; then +if [[ "$FC" == *'flang'* ]] || [[ "$FC" == *'nvfortran'* ]]; then export BUILD_MPICH=1 fi if [[ "$FC" == "amdflang" ]]; then export PATH=/opt/rocm/bin:$PATH export LD_LIBRARY_PATH=/opt/rocm-"$rocm_version"/lib:/opt/rocm/llvm/lib:$LD_LIBRARY_PATH - export BUILD_MPICH=1 -fi -if [[ "$FC" == 'flang-new-'* ]]; then - export BUILD_MPICH=1 fi if [[ "$FC" == "nvfortran" ]]; then From 9ce644a534a03e843ee9a3ae0a113b13eee18571 Mon Sep 17 00:00:00 2001 From: edoapra Date: Tue, 28 Oct 2025 15:19:59 -0700 Subject: [PATCH 6/6] mpich for flang --- .github/workflows/github_actions.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.github/workflows/github_actions.yml b/.github/workflows/github_actions.yml index 05bfff41d6..dba7d0f8b0 100644 --- a/.github/workflows/github_actions.yml +++ b/.github/workflows/github_actions.yml @@ -244,7 +244,7 @@ jobs: use_libxc: 1 - os: macos-latest experimental: true - mpi_impl: openmpi + mpi_impl: mpich armci_network: MPI-TS nwchem_modules: "all" fc: flang