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Merge pull request #1192 from edoapra/fixmpich-macos

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updates for githb actions
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NWChem: Open Source High-Performance Computational Chemistry 2025-10-28 19:54:55 -07:00 • committed by GitHub
commit 8ec46dd9fe
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7 changed files with 40 additions and 35 deletions
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40
.github/workflows/github_actions.yml vendored
View file

@ -36,6 +36,9 @@ jobs:
- "tce"
fc:
- gfortran
exclude:
- os: macos-latest
mpi_impl: mpich
include:
- os: ubuntu-latest
experimental: true
@ -252,7 +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
@ -261,7 +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
@ -301,7 +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
@ -315,16 +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
@ -411,28 +414,9 @@ jobs:
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: mpich
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

2
.github/workflows/nwchem_releasetar.yaml vendored
View file

@ -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*

11
src/libext/elpa/build_elpa.sh
View file

@ -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"

8
src/libext/scalapack/build_scalapa.sh
View file

@ -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

3
travis/build_env.sh
View file

@ -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

3
travis/compile_nwchem.sh
View file

@ -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

8
travis/nwchem.bashrc
View file

@ -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
@ -49,6 +45,7 @@ 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 +182,7 @@ 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