10
1
mirror of https://gitlab.com/scemama/qmcchem.git synced 2024-12-10 06:23:30 +01:00

Install scripts

This commit is contained in:
Anthony Scemama 2015-12-18 22:25:32 +01:00
parent 33637e1ed4
commit eecf75171e
12 changed files with 332 additions and 0 deletions

View File

@ -29,6 +29,19 @@ diffusion Monte Carlo algorithm.
software including (via compiler) GPL-licensed code must also be made available
under the GPL along with build & install instructions.
Requirements
------------
* Ninja building system (replacement for GNU make)
* EZFIO library generator
* ZeroMQ library
* ZeroMQ Fortran77 binding
* IRPF90 Fortran code generator
* OCaml compiler
* Fortran compiler (Intel Fortran recommended)
All the dependencies will be downloaded automatically
Example of a QMC=Chem calculation
---------------------------------

17
configure.sh Executable file
View File

@ -0,0 +1,17 @@
#!/bin/bash
set -e
set -u
cd install
mkdir -p Downloads _build
mkdir -p bin
if [[ ! -x ../bin/ninja ]]
then
echo "Installing Ninja"
./scripts/install_ninja.sh &> _build/ninja.log
touch _build/ninja.ok
fi
touch ../{src,ocaml}/ls_md5
exec ../bin/ninja "$@"

76
install/build.ninja Normal file
View File

@ -0,0 +1,76 @@
# This script should be run in the install dircetory
# URLs
######
URL_OPAM ="http://raw.github.com/ocaml/opam/master/shell/opam_installer.sh"
URL_IRPF90="http://github.com/scemama/irpf90/archive/v1.6.7.tar.gz"
URL_EZFIO ="http://github.com/scemama/EZFIO/archive/v1.3.1.tar.gz"
URL_ZMQ ="http://download.zeromq.org/zeromq-4.0.7.tar.gz"
#URL_ZMQ ="http://download.zeromq.org/zeromq-4.1.3.tar.gz"
URL_F77ZMQ="http://github.com/scemama/f77_zmq/archive/v4.1.3.tar.gz"
# Rules
#######
rule download
command = wget ${url} -O ${out} -o /dev/null
description = Downloading ${descr}
rule install
command = ./scripts/install_${target}.sh > _build/${target}.log 2>&1 && touch _build/${target}.ok || cat _build/${target}.log
description = Installing ${descr}
# Builds
########
build Downloads/irpf90.tar.gz: download
url = ${URL_IRPF90}
descr = IRPF90 code generator
build Downloads/ezfio.tar.gz: download
url = ${URL_EZFIO}
descr = EZFIO I/O library generator
build Downloads/zmq.tar.gz: download
url = ${URL_ZMQ}
descr = ZeroMQ communication library
build Downloads/f77_zmq.tar.gz: download
url = ${URL_F77ZMQ}
descr = Fortran ZeroMQ interface
build Downloads/opam_installer.sh: download
url = ${URL_OPAM}
descr = OCaml OPAM installer
build _build/irpf90.ok ../bin/irpman ../bin/irpf90: install | Downloads/irpf90.tar.gz
target = irpf90
descr = IRPF90
build _build/zmq.ok ../lib/libzmq.a ../lib/libzmq.so.4 ../lib/libzmq.so ../lib/zmq.h ../lib/zmq_utils.h: install | Downloads/zmq.tar.gz
target = zmq
descr = ZeroMQ
build _build/ezfio.ok: install | Downloads/ezfio.tar.gz _build/irpf90.ok ../bin/irpman ../bin/irpf90
target = ezfio
descr = EZFIO
build _build/f77_zmq.ok ../src/ZMQ/f77_zmq.h ../lib/libf77zmq.a ../lib/libf77zmq.so: install | Downloads/f77_zmq.tar.gz _build/zmq.ok ../lib/libzmq.a ../lib/libzmq.so.4 ../lib/libzmq.so ../lib/zmq.h ../lib/zmq_utils.h
target = f77_zmq
descr = Fortran ZeroMQ interface
build _build/qmcchemrc.ok ../qmcchemrc: install | _build/irpf90.ok ../bin/irpman ../bin/irpf90 _build/ezfio.ok
target = qmcchemrc
description = QMC=Chem environment variables
build _build/ocaml.ok ../bin/opam: install | Downloads/opam_installer.sh _build/qmcchemrc.ok ../qmcchemrc
target = ocaml
descr = Ocaml compiler
build _build/ocaml_zmq.ok: install | ../bin/opam ../lib/libzmq.so ../lib/zmq.h ../lib/zmq_utils.h _build/ocaml.ok _build/zmq.ok ../lib/libzmq.a ../lib/libzmq.so.4 ../lib/libzmq.so ../lib/zmq.h ../lib/zmq_utils.h
target = ocaml_zmq
descr = Ocaml ZeroMQ interface

14
install/scripts/build.sh Executable file
View File

@ -0,0 +1,14 @@
#!/bin/bash -x
# This script should be included by all other scripts in this directory
set -u # All variables should be defined
set -e # The script should exit if something goes wrong
BUILD="_build/${TARGET}"
rm -rf -- "${BUILD}"
mkdir "${BUILD}"
tar -zxf "Downloads/${TARGET}.tar.gz" --strip-components=1 --directory="${BUILD}"
_install
rm -rf -- "${BUILD}" "${BUILD}.log"
exit 0

View File

@ -0,0 +1,22 @@
#!/bin/bash -x
TARGET=ezfio
function _install()
{
set -e
set -u
cd ..
QMCCHEM_PATH="$PWD"
cd -
rm -rf "${QMCCHEM_PATH}"/EZFIO
cd "${BUILD}"/config
rm -f -- qmc.config properties.config
touch "${QMCCHEM_PATH}"/ezfio_config/properties.config
ln -s "${QMCCHEM_PATH}"/ezfio_config/qmc.config qmc.config
ln -s "${QMCCHEM_PATH}"/ezfio_config/properties.config properties.config
cd -
mv "${BUILD}" "${QMCCHEM_PATH}"/EZFIO
}
source scripts/build.sh

View File

@ -0,0 +1,22 @@
#!/bin/bash -x
TARGET=f77_zmq
function _install()
{
set +u
export C_INCLUDE_PATH=$C_INCLUDE_PATH:../../../lib
set -e
set -u
cd "${BUILD}"
export ZMQ_H=../../../lib/zmq.h
cp "${ZMQ_H}" .
make -j
cd -
rm -f -- "../src/ZMQ/f77_zmq.h" "../lib/libf77zmq.a" "../lib/libf77zmq.so"
cp "${BUILD}"/libf77zmq.{a,so} ../lib/
cp "${BUILD}"/f77_zmq.h ../src/ZMQ/
return 0
}
source scripts/build.sh

View File

@ -0,0 +1,28 @@
#!/bin/bash -x
TARGET=irpf90
function _install()
{
set -e
set -u
make -C "${BUILD}" -j
rm -rf -- ../irpf90
mv "${BUILD}" ../
# Check the build is OK
[[ -x ../irpf90/bin/irpf90 ]]
[[ -x ../irpf90/bin/irpman ]]
for i in irpf90 irpman
do
rm -rf -- ../bin/$i
cat << EOF > ../bin/$i
#!/bin/bash -u
exec "\${QMCCHEM_PATH}"/irpf90/bin/$i "\$@"
EOF
chmod +x ../bin/$i
done
return 0
}
source scripts/build.sh

View File

@ -0,0 +1,25 @@
#!/bin/bash -x
set -u
set -e
TARGET=ninja
URL="http://github.com/martine/ninja/archive/v1.5.3.tar.gz"
function _install()
{
set -e
set -u
cd "${BUILD}"
./configure.py --bootstrap
cd -
mv "${BUILD}/ninja" ../bin/
return 0
}
if [[ ! -f "Downloads/${TARGET}.tar.gz" ]]
then
wget ${URL} -O "Downloads/${TARGET}.tar.gz"
fi
source scripts/build.sh

View File

@ -0,0 +1,47 @@
#!/bin/bash -x
set -u
set -e
PACKAGES="core cryptokit ocamlfind sexplib"
declare -i i
i=$(gcc -dumpversion | cut -d '.' -f 2)
if [[ i -lt 6 ]]
then
echo "GCC version $(gcc -dumpversion) too old. GCC >= 4.6 required."
exit 1
fi
source ../qmcchemrc
cd Downloads
chmod +x opam_installer.sh
if [[ -d "${HOME}"/.opam ]]
then
set +e
set +u
source "${HOME}"/.opam/opam-init/init.sh
set -e
set -u
fi
echo N | ./opam_installer.sh "${QMCCHEM_PATH}"/bin/
if [[ ! -f "${QMCCHEM_PATH}"/bin/opam ]]
then
echo "Installation of OPAM failed"
exit 2
fi
"${QMCCHEM_PATH}"/bin/opam config setup -a --dot-profile "${QMCCHEM_PATH}"/qmcchemrc
touch "${QMCCHEM_PATH}"/bin/opam
set +u
export LD_LIBRARY_PATH="${QMCCHEM_PATH}/lib:${LD_LIBRARY_PATH}"
export LIBRARY_PATH="${QMCCHEM_PATH}/lib:${LIBRARY_PATH}"
export C_INCLUDE_PATH="${QMCCHEM_PATH}/lib:${C_INCLUDE_PATH}"
set -u
opam install ${PACKAGES}
rm ../_build/ocaml.log
exit 0

View File

@ -0,0 +1,21 @@
#!/bin/bash -x
set -e
set -u
declare -i i
i=$(gcc -dumpversion | cut -d '.' -f 2)
if [[ i -lt 6 ]]
then
echo "GCC version $(gcc -dumpversion) too old. GCC >= 4.6 required."
exit 1
fi
set +u
source ../qmcchemrc
set -u
opam install zmq
rm -f _build/ocaml_zmq.log
exit 0

View File

@ -0,0 +1,19 @@
#!/bin/bash
cd ..
cat << EOF > qmcchemrc
# QMC=Chem environment variables
export QMCCHEM_PATH=${PWD}
export PATH="\${QMCCHEM_PATH}/bin:\${PATH}"
export LD_LIBRARY_PATH="\${QMCCHEM_PATH}/lib:\${LD_LIBRARY_PATH}"
export LIBRARY_PATH="\${QMCCHEM_PATH}/lib:\${LIBRARY_PATH}"
export QMCCHEM_MPIRUN="mpirun"
export QMCCHEM_MPIRUN_FLAGS="--bind-to-core"
#export QMCCHEM_NIC=ib0
source \${QMCCHEM_PATH}/irpf90/bin/irpman
source \${QMCCHEM_PATH}/EZFIO/Bash/ezfio.sh
EOF
cd -
rm -f _build/qmcchemrc.log
exit 0

28
install/scripts/install_zmq.sh Executable file
View File

@ -0,0 +1,28 @@
#!/bin/bash -x
TARGET=zmq
function _install()
{
LIBVERSION=4
set +u
export C_INCLUDE_PATH="${C_INCLUDE_PATH}":./
set -e
set -u
cd "${BUILD}"
./configure --without-libsodium
make -j 8
cd -
rm -f -- ../lib/libzmq.a ../lib/libzmq.so ../lib/libzmq.so.$LIBVERSION
# cp "${BUILD}"/.libs/libzmq.a ../lib/
# cp "${BUILD}"/.libs/libzmq.so ../lib/libzmq.so.$LIBVERSION
cp "${BUILD}"/src/.libs/libzmq.a ../lib/
cp "${BUILD}"/src/.libs/libzmq.so ../lib/libzmq.so.$LIBVERSION
cp "${BUILD}"/include/{zmq,zmq_utils}.h ../lib/
cd ../lib
ln libzmq.so.$LIBVERSION libzmq.so || cp libzmq.so.$LIBVERSION libzmq.so
cd -
return 0
}
source scripts/build.sh