comp-chem/NWChem
1
0
Fork 0
mirror of https://github.com/nwchemgit/nwchem.git synced 2026-07-28 22:25:48 -04:00
Code Issues Projects Releases Packages Wiki Activity Actions 1

Merge pull request #736 from edoapra/grep

Browse source 
updates
This commit is contained in:
NWChem: Open Source High-Performance Computational Chemistry 2023-02-17 23:41:02 -08:00 • committed by GitHub
commit f3b57f6be1
No known key found for this signature in database
GPG key ID: 4AEE18F83AFDEB23
4 changed files with 24 additions and 10 deletions
Download patch file Download diff file Expand all files Collapse all files

6
src/config/makefile.h
View file

@ -3521,7 +3521,11 @@ ifdef USE_MPI
NWMPI_INCLUDE = $(shell PATH=$(NWCHEM_TOP)/src/libext/bin:$(PATH) $(NWCHEM_TOP)/src/tools/guess-mpidefs --mpi_include)
NWMPI_LIB = $(shell PATH=$(NWCHEM_TOP)/src/libext/bin:$(PATH) $(NWCHEM_TOP)/src/tools/guess-mpidefs --mpi_lib)
NWLIBMPI = $(shell PATH=$(NWCHEM_TOP)/src/libext/bin:$(PATH) $(NWCHEM_TOP)/src/tools/guess-mpidefs --libmpi)
NWLIBMPI += $(shell /usr/local/bin/pkg-config --libs-only-L hwloc 2> /dev/null)
NWLIBMPI += $(shell pkg-config3 --libs-only-L hwloc 2> /dev/null)
GOT_BREW = $(shell command -v brew 2> /dev/null)
ifdef GOT_BREW
NWLIBMPI += -L$(shell brew --prefix)/lib
endif
else ifdef FORCE_MPI_ENV
ifndef MPI_INCLUDE
errormpi1:

12
src/libext/scalapack/build_scalapa.sh
View file

@ -30,7 +30,17 @@ if [[ -z "${NWCHEM_TOP}" ]]; then
fi
if [[ ! -z "${BUILD_MPICH}" ]]; then
export PATH=${NWCHEM_TOP}/src/libext/bin:$PATH
export LDFLAGS=`pkg-config --libs-only-L hwloc`
if [ -x "$(command -v pkg-config1)" ]; then
export LDFLAGS=`pkg-config --libs-only-L hwloc`
else
if [ -x "$(command -v brew)" ]; then
export LDFLAGS=-L`brew --prefix`/lib/
else
echo 'WARNING: cannot guess the location of the hwloc library'
# exit 1
fi
fi
echo LDFLAGS for hwloc is $LDFLAGS
fi
if [[ "$FC" = "ftn" ]] || [[ ! -z "$USE_CMAKE_MASTER" ]] ; then
get_cmake_master

8
travis/build_env.sh
View file

@ -182,7 +182,7 @@ if [[ "$os" == "Linux" ]]; then
fi
if [[ "$FC" == "flang" ]]; then
if [[ "USE_AOMP" == "Y" ]]; then
aomp_major=14
aomp_major=16
aomp_minor=0-3
wget -nv https://github.com/ROCm-Developer-Tools/aomp/releases/download/rel_"$aomp_major"."$aomp_minor"/aomp_Ubuntu2004_"$aomp_major"."$aomp_minor"_amd64.deb
sudo dpkg -i aomp_Ubuntu2004_"$aomp_major"."$aomp_minor"_amd64.deb
@ -203,7 +203,7 @@ if [[ "$os" == "Linux" ]]; then
fi
if [[ "$FC" == "amdflang" ]]; then
sudo apt-get install -y wget gnupg2 coreutils dialog tzdata
rocm_version=5.4.1
rocm_version=5.4.3
wget -q -O - https://repo.radeon.com/rocm/rocm.gpg.key | sudo apt-key add -
echo 'deb [arch=amd64] https://repo.radeon.com/rocm/apt/'$rocm_version'/ ubuntu main' | sudo tee /etc/apt/sources.list.d/rocm.list
sudo apt-get update -y && sudo apt-get -y install rocm-llvm openmp-extras
@ -214,8 +214,8 @@ if [[ "$os" == "Linux" ]]; then
fi
if [[ "$FC" == "nvfortran" ]]; then
sudo apt-get -y install lmod g++ libtinfo5 libncursesw5 lua-posix lua-filesystem lua-lpeg lua-luaossl
nv_major=22
nv_minor=11
nv_major=23
nv_minor=1
nverdot="$nv_major"."$nv_minor"
nverdash="$nv_major"-"$nv_minor"
arch_dpkg=`dpkg --print-architecture`

8
travis/nwchem.bashrc
View file

@ -25,8 +25,8 @@ echo NWCHEM_TOP is $NWCHEM_TOP
export USE_MPI=y
if [[ "$FC" == "flang" ]]; then
if [[ "USE_AOMP" == "Y" ]]; then
aomp_major=15
aomp_minor=0-2
aomp_major=16
aomp_minor=0-3
export PATH=/usr/lib/aomp_"$aomp_major"."$aomp_minor"/bin/:$PATH
export LD_LIBRARY_PATH=/usr/lib/aomp_"$aomp_major"."$aomp_minor"/lib:$LD_LIBRARY_PATH
else
@ -41,8 +41,8 @@ if [[ "$FC" == "amdflang" ]]; then
fi
if [[ "$FC" == "nvfortran" ]]; then
nv_major=22
nv_minor=11
nv_major=23
nv_minor=1
nverdot="$nv_major"."$nv_minor"
export PATH=/opt/nvidia/hpc_sdk/Linux_"$arch"/"$nverdot"/compilers/bin:$PATH
export LD_LIBRARY_PATH=/opt/nvidia/hpc_sdk/Linux_"$arch"/"$nverdot"/compilers/lib:$LD_LIBRARY_PATH