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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-06-23 13:02:05 +02:00

Merge branch 'macos' into dev-stable

This commit is contained in:
Anthony Scemama 2023-10-23 15:30:35 +02:00 committed by GitHub
commit 6b4b7afbe4
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17 changed files with 118 additions and 11 deletions

4
bin/python Executable file
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@ -0,0 +1,4 @@
#!/bin/bash
exec python3 $@

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@ -1,6 +1,7 @@
#!/bin/bash
export QP_ROOT=$(dirname "$(readlink -f "$0")")/..
REALPATH=$( cd "$(dirname "$0")" ; pwd -P )
export QP_ROOT=${REALPATH}/..
bash --init-file <(cat << EOF
[[ -f /etc/bashrc ]] && source /etc/bashrc

22
bin/zcat Executable file
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@ -0,0 +1,22 @@
#!/bin/bash
# On Darwin: try gzcat if available, otherwise use Python
if [[ $(uname -s) = Darwin ]] ; then
which gzcat &> /dev/null
if [[ $? -eq 0 ]] ; then
exec gzcat $@
else
exec python3 << EOF
import sys
import gzip
with gzip.open("$1", "rt") as f:
print(f.read())
EOF
fi
else
command=$(which -a zcat | grep -v 'qp2/bin/' | head -1)
exec $command $@
fi

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@ -10,7 +10,7 @@
#
#
[COMMON]
FC : gfortran -g -ffree-line-length-none -I . -fPIC -march=native
FC : gfortran -g -ffree-line-length-none -I . -fPIC -march=native -std=legacy
LAPACK_LIB : -lblas -llapack
IRPF90 : irpf90
IRPF90_FLAGS : --ninja --align=32 --assert -DSET_NESTED

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@ -13,7 +13,7 @@
#
#
[COMMON]
FC : gfortran -g -ffree-line-length-none -I . -fPIC -march=native
FC : gfortran -g -ffree-line-length-none -I . -fPIC -march=native -std=legacy
LAPACK_LIB : -larmpl_lp64_mp
IRPF90 : irpf90
IRPF90_FLAGS : --ninja --align=32 --assert -DSET_NESTED

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@ -10,7 +10,7 @@
#
#
[COMMON]
FC : gfortran -ffree-line-length-none -I . -mavx -g -fPIC
FC : gfortran -ffree-line-length-none -I . -mavx -g -fPIC -std=legacy
LAPACK_LIB : -llapack -lblas
IRPF90 : irpf90
IRPF90_FLAGS : --ninja --align=32 -DSET_NESTED

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@ -10,7 +10,7 @@
#
#
[COMMON]
FC : gfortran -g -ffree-line-length-none -I . -fPIC
FC : gfortran -g -ffree-line-length-none -I . -fPIC -std=legacy
LAPACK_LIB : -lblas -llapack
IRPF90 : irpf90
IRPF90_FLAGS : --ninja --align=32 --assert -DSET_NESTED

62
config/gfortran_macos.cfg Normal file
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@ -0,0 +1,62 @@
# Common flags
##############
#
# -ffree-line-length-none : Needed for IRPF90 which produces long lines
# -lblas -llapack : Link with libblas and liblapack libraries provided by the system
# -I . : Include the curent directory (Mandatory)
#
# --ninja : Allow the utilisation of ninja. (Mandatory)
# --align=32 : Align all provided arrays on a 32-byte boundary
#
#
[COMMON]
FC : gfortran -ffree-line-length-none -I . -g -fPIC -std=legacy
LAPACK_LIB : -llapack -lblas
IRPF90 : irpf90
IRPF90_FLAGS : --ninja --align=32 -DSET_NESTED -DMACOS
# Global options
################
#
# 1 : Activate
# 0 : Deactivate
#
[OPTION]
MODE : OPT ; [ OPT | PROFILE | DEBUG ] : Chooses the section below
CACHE : 0 ; Enable cache_compile.py
OPENMP : 1 ; Append OpenMP flags
# Optimization flags
####################
#
# -Ofast : Disregard strict standards compliance. Enables all -O3 optimizations.
# It also enables optimizations that are not valid
# for all standard-compliant programs. It turns on
# -ffast-math and the Fortran-specific
# -fno-protect-parens and -fstack-arrays.
[OPT]
FCFLAGS : -Ofast -march=native
# Profiling flags
#################
#
[PROFILE]
FC : -p -g
FCFLAGS : -Ofast
# Debugging flags
#################
#
# -fcheck=all : Checks uninitialized variables, array subscripts, etc...
# -g : Extra debugging information
#
[DEBUG]
FCFLAGS : -fcheck=all -g
# OpenMP flags
#################
#
[OPENMP]
FC : -fopenmp
IRPF90_FLAGS : --openmp

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@ -10,7 +10,7 @@
#
#
[COMMON]
FC : mpif90 -ffree-line-length-none -I . -g -fPIC
FC : mpif90 -ffree-line-length-none -I . -g -fPIC -std=legacy
LAPACK_LIB : -lblas -llapack
IRPF90 : irpf90
IRPF90_FLAGS : --ninja --align=32 -DMPI -DSET_NESTED

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@ -10,7 +10,7 @@
#
#
[COMMON]
FC : gfortran -g -ffree-line-length-none -I . -fPIC -march=native
FC : gfortran -g -ffree-line-length-none -I . -fPIC -march=native -std=legacy
LAPACK_LIB : -lopenblas
IRPF90 : irpf90
IRPF90_FLAGS : --ninja --align=32 --assert -DSET_NESTED

7
configure vendored
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@ -19,7 +19,11 @@ git submodule init
git submodule update
# Update ARM or x86 dependencies
ARCHITECTURE=$(uname -m)
SYSTEM=$(uname -s)
if [[ $SYSTEM = "Linux" ]] ; then
SYSTEM=""
fi
ARCHITECTURE=$(uname -m)$SYSTEM
cd ${QP_ROOT}/external/qp2-dependencies
git checkout master
git pull
@ -275,6 +279,7 @@ EOF
cd "\${QP_ROOT}"/external
tar --gunzip --extract --file qp2-dependencies/zeromq-4.2.5.tar.gz
cd zeromq-*
[[ "${SYSTEM}" = "Darwin" ]] && ./autogen.sh
./configure --prefix="\$QP_ROOT" --without-libsodium --enable-libunwind=no
make -j 8
make install

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@ -11,7 +11,11 @@ fi
cd ${QP_ROOT}/data
rm -f executables
if [[ "$(uname -s)" = "Darwin" ]] ; then
EXES=$(find -L ${QP_ROOT}/src -maxdepth 2 -depth -perm +111 -type f | grep -e "${QP_ROOT}/src/[^/]*/[^/]*$" |sort )
else
EXES=$(find -L ${QP_ROOT}/src -maxdepth 2 -depth -executable -type f | grep -e "${QP_ROOT}/src/[^/]*/[^/]*$" |sort )
fi
for EXE in $EXES
do

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@ -53,7 +53,6 @@ function run {
@test "B-B" {
qp set_file b2_stretched.ezfio
run b2_stretched.zmt 1 0 6-31g
}

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@ -33,6 +33,8 @@ BEGIN_PROVIDER [ character*(1024), ezfio_filename ]
call ezfio_set_file(ezfio_filename)
IRP_IF MACOS
IRP_ELSE
! Adjust out-of-memory killer flag such that the current process will be
! killed first by the OOM killer, allowing compute nodes to survive
integer :: getpid
@ -40,6 +42,7 @@ BEGIN_PROVIDER [ character*(1024), ezfio_filename ]
write(pidc,*) getpid()
write(command,*) 'echo 15 > /proc//'//trim(adjustl(pidc))//'/oom_adj'
call system(command)
IRP_ENDIF
PROVIDE file_lock

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@ -39,7 +39,7 @@ rm -rf $EZFIO
qp create_ezfio -b def2-svp hcn.xyz -o $EZFIO
qp run scf
mv hcn_charges.xyz ${EZFIO}_point_charges.xyz
python write_pt_charges.py ${EZFIO}
python3 write_pt_charges.py ${EZFIO}
qp set nuclei point_charges True
qp run scf | tee ${EZFIO}.pt_charges.out
energy="$(ezfio get hartree_fock energy)"

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@ -52,7 +52,7 @@ fncharges.write(" "+str(n_charges)+'\n')
fncharges.close()
mv_in_ezfio(EZFIO,tmp)
# Write the file containing the charges and set in EZFIO folder
# Write the file containing the charges and set in EZFIO folder
tmp="pts_charge_z"
fcharges = open(tmp,'w')
fcharges.write(" 1\n")

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@ -33,6 +33,8 @@ subroutine resident_memory(value)
call usleep(10)
value = 0.d0
IRP_IF MACOS
IRP_ELSE
iunit = getUnitAndOpen('/proc/self/status','r')
do
read(iunit,*,err=10,end=20) key, value
@ -43,6 +45,7 @@ subroutine resident_memory(value)
end do
20 continue
close(iunit)
IRP_ENDIF
value = value / (1024.d0*1024.d0)
call unlock_io()
end function
@ -58,6 +61,9 @@ subroutine total_memory(value)
double precision, intent(out) :: value
call lock_io()
value = 0.d0
IRP_IF MACOS
IRP_ELSE
iunit = getUnitAndOpen('/proc/self/status','r')
do
read(iunit,*,err=10,end=20) key, value
@ -68,6 +74,7 @@ subroutine total_memory(value)
end do
20 continue
close(iunit)
IRP_ENDIF
value = value / (1024.d0*1024.d0)
call unlock_io()
end function