mirror of
https://gitlab.com/scemama/qmcchem.git
synced 2024-12-21 11:53:30 +01:00
Merge lpqdh82.ups-tlse.fr:qmcchem into core
This commit is contained in:
commit
1e99c27416
66
Makefile
Normal file
66
Makefile
Normal file
@ -0,0 +1,66 @@
|
||||
include make.config
|
||||
|
||||
|
||||
default_target: all
|
||||
|
||||
.phony: clean always
|
||||
|
||||
clean:
|
||||
./scripts/clean.sh
|
||||
|
||||
# put all files of PROPERTIES here
|
||||
# --------------------------------
|
||||
|
||||
ezfio_config/properties.config ocaml/Property.ml: scripts/create_properties_python.py src/PROPERTIES/properties.irp.f src/PROPERTIES/properties_energy.irp.f src/PROPERTIES/properties_general.irp.f src/irpf90.make
|
||||
bash -c "source qmcchemrc ; exec python2 ./scripts/create_properties_ezfio.py"
|
||||
|
||||
# EZFIO
|
||||
# -----
|
||||
|
||||
build lib/libezfio.a lib/libezfio_irp.a EZFIO/lib/libezfio.a EZFIO/lib/libezfio_irp.a EZFIO/Ocaml/ezfio.ml EZFIO/Python/ezfio.py: ezfio_config/qmc.config ezfio_config/properties.config make.config scripts/create_properties_ezfio.py src/tags src/irpf90_entities src/irpf90.make src/irpf90.make
|
||||
./scripts/compile_ezfio.sh
|
||||
|
||||
|
||||
# Fortran executables
|
||||
# -------------------
|
||||
|
||||
|
||||
always: /dev/null
|
||||
|
||||
src/tags src/irpf90_entities src/irpf90.make: make.config always
|
||||
./scripts/compile_irpf90.sh
|
||||
|
||||
src/MAIN/qmc src/MAIN/qmc_create_walkers src/MAIN/qmcchem_info: lib/libezfio.a lib/libezfio_irp.a src/tags src/irpf90_entities src/irpf90.make src/irpf90.make
|
||||
./scripts/compile_src.sh
|
||||
|
||||
# OCaml
|
||||
# -----
|
||||
|
||||
ocaml/qmcchem: EZFIO/Ocaml/ezfio.ml ocaml/Property.ml
|
||||
./scripts/compile_ocaml.sh
|
||||
|
||||
# Archive
|
||||
# -------
|
||||
|
||||
qmcchem.tar.gz: all
|
||||
git archive --format tar.gz HEAD --prefix "QmcChem/" -7 -o qmcchem.tar.gz
|
||||
|
||||
|
||||
# Binaries
|
||||
# --------
|
||||
|
||||
bin/qmc: src/MAIN/qmc
|
||||
cp src/MAIN/qmc bin/
|
||||
|
||||
bin/qmcchem_info: src/MAIN/qmcchem_info
|
||||
cp src/MAIN/qmcchem_info bin/
|
||||
|
||||
bin/qmc_create_walkers: src/MAIN/qmc_create_walkers
|
||||
cp src/MAIN/qmc_create_walkers bin/
|
||||
|
||||
bin/qmcchem:
|
||||
cp ocaml/qmcchem bin/
|
||||
|
||||
all: bin/qmc bin/qmcchem_info bin/qmc_create_walkers bin/qmcchem
|
||||
|
||||
|
||||
23
README.md
23
README.md
@ -35,13 +35,12 @@ Warnings:
|
||||
Requirements
|
||||
------------
|
||||
|
||||
* [Ninja build tool](http://github.com/martine/ninja)
|
||||
* [OCaml compiler with Opam and Core library](http://github.com/ocaml)
|
||||
* [ZeroMQ high performance communication library](http://www.zeromq.org)
|
||||
* [F77_ZMQ ZeroMQ Fortran interface](http://github.com/scemama/f77_zmq/)
|
||||
* [IRPF90 Fortran code generator](http://irpf90.ups-tlse.fr)
|
||||
* [EZFIO Easy Fortran I/O library generator](http://github.com/scemama/EZFIO)
|
||||
* GNU C++ Compiler (g++) for ZeroMQ and Ninja
|
||||
* GNU C++ Compiler (g++) for ZeroMQ
|
||||
* Python >= 2.6 for install scripts
|
||||
* Bash for install scripts
|
||||
* Fortran compiler, Intel Fortran recommended
|
||||
@ -58,9 +57,8 @@ Installation
|
||||
The ``make.config`` file contains compiler specific parameters. You should change
|
||||
them to match your hardware.
|
||||
|
||||
The ``configure.sh`` script will first download the
|
||||
[Ninja](http://github.com/martine/ninja) build tool, and will then run Ninja
|
||||
using the ``install/build.ninja`` file. The configuration script will work in
|
||||
The ``configure.sh`` script will first download the dependencies by running
|
||||
``make`` in the ``install/`` directory. The configuration script will work in
|
||||
the ``install`` directory. It will first download into the
|
||||
``install/Downloads`` directory everything that needs to be installed.
|
||||
The building of the dependencies takes place in the ``install/_build``
|
||||
@ -80,17 +78,20 @@ environment variables are located in the ``qmcchemrc`` file:
|
||||
$ source qmcchemrc
|
||||
```
|
||||
|
||||
The ``QMCCHEM_NIC`` environment variable should be set to the proper network interface,
|
||||
usually ``ib0`` on HPC machines.
|
||||
|
||||
To compile the program, run
|
||||
|
||||
```bash
|
||||
$ ninja
|
||||
$ make
|
||||
```
|
||||
|
||||
|
||||
Example of a QMC=Chem calculation
|
||||
---------------------------------
|
||||
|
||||
1.Calculation with the [quantum package](http://github.com/LCPQ/quantum_package)
|
||||
1.Calculation with the [quantum package](http://github.com/QuantumPackage/qp2)
|
||||
|
||||
|
||||
Create the `xyz` file containing the nuclear coordinates of the system
|
||||
@ -108,18 +109,18 @@ EOF
|
||||
Choose a suitable basis set and create the [EZFIO database](https://github.com/LCPQ/ezfio)
|
||||
|
||||
```bash
|
||||
$ qp_create_ezfio_from_xyz -b cc-pvdz h2o.xyz -o h2o
|
||||
$ qp_create_ezfio -b cc-pvdz h2o.xyz -o h2o
|
||||
```
|
||||
|
||||
Run the SCF calculation
|
||||
|
||||
```bash
|
||||
$ qp_run SCF h2o
|
||||
$ qp_run scf h2o
|
||||
```
|
||||
Run the CIPSI calculation
|
||||
|
||||
```bash
|
||||
$ qp_run full_ci h2o
|
||||
$ qp_run fci h2o
|
||||
```
|
||||
|
||||
Transform the input for use in QMC=Chem
|
||||
@ -135,7 +136,7 @@ $ qp_run save_for_qmcchem h2o
|
||||
Before using QMC=Chem, you need to load the environment variables:
|
||||
|
||||
```bash
|
||||
$ source qmcchem.rc
|
||||
$ source qmcchemrc
|
||||
```
|
||||
|
||||
In QMC=Chem, everything goes through the use of the ``qmcchem`` command.
|
||||
|
||||
88
build.ninja
88
build.ninja
@ -1,88 +0,0 @@
|
||||
rule compile_ezfio
|
||||
command = ./scripts/compile_ezfio.sh
|
||||
description = Compiling the EZFIO library
|
||||
pool = console
|
||||
|
||||
rule build_properties_config
|
||||
command = bash -c "source qmcchemrc ; exec python2 ./scripts/create_properties_ezfio.py"
|
||||
pool = console
|
||||
|
||||
rule compile_irpf90
|
||||
command = ./scripts/compile_irpf90.sh
|
||||
description = Compiling IRPF90
|
||||
pool = console
|
||||
|
||||
rule compile_src
|
||||
command = ./scripts/compile_src.sh
|
||||
description = Compiling src
|
||||
pool = console
|
||||
|
||||
rule create_archive
|
||||
command = git archive --format tar.gz HEAD --prefix "QmcChem/" -7 -o qmcchem.tar.gz
|
||||
description = Creating archive
|
||||
pool = console
|
||||
|
||||
rule compile_ocaml_dep
|
||||
command = scripts/compile_ocaml_dep.sh
|
||||
description = Finding dependencies in OCaml files
|
||||
pool = console
|
||||
|
||||
rule compile_ocaml
|
||||
command = cd ocaml ; make $target
|
||||
description = Compiling OCaml tools
|
||||
pool = console
|
||||
|
||||
rule copy_to_bin
|
||||
command = bash -c "cp $in $out ; touch $out"
|
||||
description = Copying $in into bin/
|
||||
pool = console
|
||||
|
||||
rule clean
|
||||
command = ./scripts/clean.sh
|
||||
pool = console
|
||||
|
||||
# put all files of PROPERTIES here
|
||||
# --------------------------------
|
||||
|
||||
build ezfio_config/properties.config ocaml/Property.ml: build_properties_config | scripts/create_properties_python.py src/PROPERTIES/properties.irp.f src/PROPERTIES/properties_energy.irp.f src/PROPERTIES/properties_general.irp.f || src/IRPF90_temp/build.ninja
|
||||
|
||||
# EZFIO
|
||||
# -----
|
||||
|
||||
build lib/libezfio.a lib/libezfio_irp.a EZFIO/lib/libezfio.a EZFIO/lib/libezfio_irp.a EZFIO/Ocaml/ezfio.ml EZFIO/Python/ezfio.py: compile_ezfio | ezfio_config/qmc.config ezfio_config/properties.config make.config scripts/create_properties_ezfio.py || src/tags src/irpf90_entities src/irpf90.make src/IRPF90_temp/build.ninja
|
||||
|
||||
# Fortran executables
|
||||
# -------------------
|
||||
|
||||
build always: phony
|
||||
|
||||
build src/tags src/irpf90_entities src/irpf90.make src/IRPF90_temp/build.ninja: compile_irpf90 | make.config always
|
||||
|
||||
build src/MAIN/qmc src/MAIN/qmc_create_walkers src/MAIN/qmcchem_info: compile_src | lib/libezfio.a lib/libezfio_irp.a src/tags || src/irpf90_entities src/irpf90.make src/IRPF90_temp/build.ninja
|
||||
|
||||
# Archive
|
||||
# -------
|
||||
|
||||
build qmcchem.tar.gz: create_archive
|
||||
|
||||
# Ocaml
|
||||
# -----
|
||||
|
||||
build ocaml/qmcchem : compile_ocaml | EZFIO/Ocaml/ezfio.ml ocaml/Property.ml
|
||||
|
||||
|
||||
# Copy binaries in bin
|
||||
# --------------------
|
||||
|
||||
build bin/qmc: copy_to_bin src/MAIN/qmc
|
||||
build bin/qmcchem_info: copy_to_bin src/MAIN/qmcchem_info
|
||||
build bin/qmc_create_walkers: copy_to_bin src/MAIN/qmc_create_walkers
|
||||
build bin/qmcchem: copy_to_bin ocaml/qmcchem
|
||||
|
||||
default bin/qmc bin/qmcchem_info bin/qmc_create_walkers bin/qmcchem
|
||||
|
||||
# Clean
|
||||
# -----
|
||||
|
||||
build clean: clean
|
||||
|
||||
16
configure.sh
16
configure.sh
@ -6,20 +6,6 @@ QMCCHEM_PATH=$PWD
|
||||
mkdir -p "${QMCCHEM_PATH}"/bin
|
||||
cd "${QMCCHEM_PATH}"/install
|
||||
mkdir -p Downloads _build
|
||||
# TODO : Check if network is up (ping)
|
||||
if [[ ! -x "${QMCCHEM_PATH}"/bin/ninja ]]
|
||||
then
|
||||
echo "Installing Ninja"
|
||||
./scripts/install_ninja.sh &> _build/ninja.log
|
||||
if [[ ! -x "${QMCCHEM_PATH}"/bin/ninja ]]
|
||||
then
|
||||
echo "Installation of Ninja failed"
|
||||
exit 1
|
||||
fi
|
||||
touch _build/ninja.ok
|
||||
fi
|
||||
touch "${QMCCHEM_PATH}"/{src,ocaml}/.ls_md5
|
||||
"${QMCCHEM_PATH}"/bin/ninja "$@"
|
||||
|
||||
cd "${QMCCHEM_PATH}"
|
||||
|
||||
@ -39,7 +25,7 @@ echo "Configuration OK."
|
||||
echo "Now, source the qmcchemrc file and build the program:"
|
||||
echo ""
|
||||
echo "source qmcchemrc"
|
||||
echo "ninja"
|
||||
echo "make"
|
||||
echo ""
|
||||
echo "====================================================================="
|
||||
|
||||
|
||||
67
install/Makefile
Normal file
67
install/Makefile
Normal file
@ -0,0 +1,67 @@
|
||||
default_target: all
|
||||
|
||||
Downloads/irpf90.tar.gz:
|
||||
wget --no-check-certificate \
|
||||
"https://gitlab.com/scemama/irpf90/-/archive/v1.7.2/irpf90-v1.7.2.tar.gz" \
|
||||
-O $@.tmp -o /dev/null && mv $@.tmp $@
|
||||
|
||||
Downloads/ezfio.tar.gz:
|
||||
wget --no-check-certificate \
|
||||
"https://gitlab.com/scemama/EZFIO/-/archive/master/EZFIO-master.tar.gz" \
|
||||
-O $@.tmp -o /dev/null && mv $@.tmp $@
|
||||
|
||||
Downloads/zmq.tar.gz:
|
||||
wget --no-check-certificate \
|
||||
"http://github.com/zeromq/libzmq/releases/download/v4.2.5/zeromq-4.2.5.tar.gz" \
|
||||
-O $@.tmp -o /dev/null && mv $@.tmp $@
|
||||
|
||||
Downloads/f77_zmq.tar.gz:
|
||||
wget --no-check-certificate \
|
||||
"https://github.com/scemama/f77_zmq/archive/v4.2.5.tar.gz" \
|
||||
-O $@.tmp -o /dev/null && mv $@.tmp $@
|
||||
|
||||
Downloads/opam_installer.sh:
|
||||
wget --no-check-certificate \
|
||||
"https://raw.githubusercontent.com/ocaml/opam/master/shell/install.sh" \
|
||||
-O $@.tmp -o /dev/null && mv $@.tmp $@
|
||||
|
||||
_build/irpf90.ok ../bin/irpman ../bin/irpf90: Downloads/irpf90.tar.gz
|
||||
export target=irpf90 ; \
|
||||
./scripts/install_$${target}.sh > _build/$${target}.log 2>&1 &&\
|
||||
touch _build/$${target}.ok || cat _build/$${target}.log
|
||||
|
||||
|
||||
_build/zmq.ok ../lib/libzmq.a ../lib/libzmq.so.5 ../lib/libzmq.so ../lib/zmq.h ../lib/zmq_utils.h: Downloads/zmq.tar.gz
|
||||
export target=zmq ; \
|
||||
./scripts/install_$${target}.sh > _build/$${target}.log 2>&1 &&\
|
||||
touch _build/$${target}.ok || cat _build/$${target}.log
|
||||
|
||||
_build/ezfio.ok: Downloads/ezfio.tar.gz
|
||||
export target=ezfio ; \
|
||||
./scripts/install_$${target}.sh > _build/$${target}.log 2>&1 &&\
|
||||
touch _build/$${target}.ok || cat _build/$${target}.log
|
||||
|
||||
_build/f77_zmq.ok ../src/ZMQ/f77_zmq.h ../lib/libf77zmq.a ../lib/libf77zmq.so: Downloads/f77_zmq.tar.gz _build/zmq.ok ../lib/libzmq.a ../lib/libzmq.so.5 ../lib/libzmq.so ../lib/zmq.h ../lib/zmq_utils.h
|
||||
export target=f77_zmq ; \
|
||||
./scripts/install_$${target}.sh > _build/$${target}.log 2>&1 &&\
|
||||
touch _build/$${target}.ok || cat _build/$${target}.log
|
||||
|
||||
_build/qmcchemrc.ok ../qmcchemrc: _build/irpf90.ok ../bin/irpman ../bin/irpf90 _build/ezfio.ok
|
||||
export target=qmcchemrc; \
|
||||
./scripts/install_$${target}.sh > _build/$${target}.log 2>&1 &&\
|
||||
touch _build/$${target}.ok || cat _build/$${target}.log
|
||||
|
||||
_build/ocaml.ok ../bin/opam: Downloads/opam_installer.sh _build/qmcchemrc.ok ../qmcchemrc
|
||||
export target=ocaml; \
|
||||
./scripts/install_$${target}.sh > _build/$${target}.log 2>&1 &&\
|
||||
touch _build/$${target}.ok || cat _build/$${target}.log
|
||||
|
||||
_build/ocaml_zmq.ok: ../bin/opam ../lib/libzmq.so ../lib/zmq.h ../lib/zmq_utils.h _build/ocaml.ok _build/zmq.ok ../lib/libzmq.a ../lib/libzmq.so.5 ../lib/libzmq.so ../lib/zmq.h ../lib/zmq_utils.h
|
||||
export target=ocaml_zmq; \
|
||||
./scripts/install_$${target}.sh > _build/$${target}.log 2>&1 &&\
|
||||
touch _build/$${target}.ok || cat _build/$${target}.log
|
||||
|
||||
|
||||
|
||||
all: _build/ocaml_zmq.ok _build/ocaml.ok ../bin/opam _build/qmcchemrc.ok ../qmcchemrc _build/f77_zmq.ok ../src/ZMQ/f77_zmq.h ../lib/libf77zmq.a ../lib/libf77zmq.so _build/ezfio.ok _build/zmq.ok ../lib/libzmq.a ../lib/libzmq.so.5 ../lib/libzmq.so ../lib/zmq.h ../lib/zmq_utils.h _build/irpf90.ok ../bin/irpman ../bin/irpf90
|
||||
|
||||
@ -1,75 +0,0 @@
|
||||
# This script should be run in the install dircetory
|
||||
|
||||
# URLs
|
||||
######
|
||||
|
||||
URL_OPAM ="https://raw.githubusercontent.com/ocaml/opam/master/shell/install.sh"
|
||||
URL_IRPF90="https://gitlab.com/scemama/irpf90/-/archive/v1.7.2/irpf90-v1.7.2.tar.gz"
|
||||
URL_EZFIO ="https://gitlab.com/scemama/EZFIO/-/archive/master/EZFIO-master.tar.gz"
|
||||
|
||||
URL_ZMQ ="http://github.com/zeromq/libzmq/releases/download/v4.2.5/zeromq-4.2.5.tar.gz"
|
||||
URL_F77ZMQ="https://github.com/scemama/f77_zmq/archive/v4.2.5.tar.gz"
|
||||
|
||||
# Rules
|
||||
#######
|
||||
|
||||
rule download
|
||||
command = [ -e ${out} ] || (wget --no-check-certificate ${url} -O ${out}.tmp -o /dev/null && mv ${out}.tmp ${out})
|
||||
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 ${descr} | tail -f install/_build/${target}.log
|
||||
|
||||
|
||||
# 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 = ${URL_OPAM}
|
||||
descr = OCaml OPAM installer
|
||||
|
||||
build _build/irpf90.ok ../bin/irpman ../bin/irpf90: install | Downloads/irpf90.tar.gz
|
||||
target = irpf90
|
||||
descr = IRPF90
|
||||
|
||||
build _build/zmq.ok ../lib/libzmq.a ../lib/libzmq.so.5 ../lib/libzmq.so ../lib/zmq.h ../lib/zmq_utils.h: install | Downloads/zmq.tar.gz
|
||||
target = zmq
|
||||
descr = ZeroMQ
|
||||
|
||||
build _build/ezfio.ok: install | Downloads/ezfio.tar.gz _build/irpf90.ok ../bin/irpman ../bin/irpf90
|
||||
target = ezfio
|
||||
descr = EZFIO
|
||||
|
||||
build _build/f77_zmq.ok ../src/ZMQ/f77_zmq.h ../lib/libf77zmq.a ../lib/libf77zmq.so: install | Downloads/f77_zmq.tar.gz _build/zmq.ok ../lib/libzmq.a ../lib/libzmq.so.5 ../lib/libzmq.so ../lib/zmq.h ../lib/zmq_utils.h
|
||||
target = f77_zmq
|
||||
descr = Fortran ZeroMQ interface
|
||||
|
||||
build _build/qmcchemrc.ok ../qmcchemrc: install | _build/irpf90.ok ../bin/irpman ../bin/irpf90 _build/ezfio.ok
|
||||
target = qmcchemrc
|
||||
description = QMC=Chem environment variables
|
||||
|
||||
build _build/ocaml.ok ../bin/opam: install | Downloads/opam_installer.sh _build/qmcchemrc.ok ../qmcchemrc
|
||||
target = ocaml
|
||||
descr = OCaml compiler
|
||||
|
||||
build _build/ocaml_zmq.ok: install | ../bin/opam ../lib/libzmq.so ../lib/zmq.h ../lib/zmq_utils.h _build/ocaml.ok _build/zmq.ok ../lib/libzmq.a ../lib/libzmq.so.5 ../lib/libzmq.so ../lib/zmq.h ../lib/zmq_utils.h
|
||||
target = ocaml_zmq
|
||||
descr = OCaml ZeroMQ interface
|
||||
|
||||
@ -1,27 +0,0 @@
|
||||
#!/bin/bash -x
|
||||
|
||||
set -u
|
||||
set -e
|
||||
|
||||
TARGET=ninja
|
||||
URL="https://github.com/martine/ninja/archive/v1.5.3.tar.gz"
|
||||
|
||||
function _install()
|
||||
{
|
||||
cd .. ; QMCCHEM_PATH="$PWD" ; cd -
|
||||
set -e
|
||||
set -u
|
||||
cd "${BUILD}"
|
||||
./configure.py --bootstrap
|
||||
cd -
|
||||
mv "${BUILD}/ninja" "${QMCCHEM_PATH}"/bin/
|
||||
return 0
|
||||
}
|
||||
|
||||
if [[ ! -f "Downloads/${TARGET}.tar.gz" ]]
|
||||
then
|
||||
wget --no-check-certificate ${URL} -O "Downloads/${TARGET}.tar.gz.tmp"
|
||||
mv "Downloads/${TARGET}.tar.gz"{.tmp,}
|
||||
fi
|
||||
source scripts/build.sh
|
||||
|
||||
@ -6,7 +6,6 @@ CPU_TYPE="-mavx"
|
||||
|
||||
## FORTRAN compiler
|
||||
FC="gfortran -ffree-line-length-none"
|
||||
NINJA="ninja"
|
||||
FCFLAGS="-O2 -g ${CPU_TYPE}"
|
||||
LIB="-lblas -llapack"
|
||||
|
||||
@ -14,5 +13,5 @@ LIB="-lblas -llapack"
|
||||
IRPF90="${QMCCHEM_PATH}/bin/irpf90"
|
||||
IRPF90_FLAGS="--align=16"
|
||||
|
||||
export FC NINJA FCFLAGS LIB IRPF90 IRPF90_FLAGS
|
||||
export FC FCFLAGS LIB IRPF90 IRPF90_FLAGS
|
||||
|
||||
|
||||
@ -10,7 +10,6 @@ ALIGN="32"
|
||||
|
||||
## FORTRAN compiler
|
||||
FC="ifort"
|
||||
NINJA="ninja"
|
||||
FCFLAGS="-O2 -g -ip -ftz -finline ${CPU_TYPE}" #-traceback
|
||||
LIB="-mkl=sequential"
|
||||
|
||||
@ -18,5 +17,5 @@ LIB="-mkl=sequential"
|
||||
IRPF90="${QMCCHEM_PATH}/bin/irpf90"
|
||||
IRPF90_FLAGS="--align=${ALIGN} ${IRPF90_FLAGS}"
|
||||
|
||||
export FC NINJA FCFLAGS LIB IRPF90 IRPF90_FLAGS
|
||||
export FC FCFLAGS LIB IRPF90 IRPF90_FLAGS
|
||||
|
||||
|
||||
@ -1,288 +0,0 @@
|
||||
#!/usr/bin/env python2
|
||||
#
|
||||
# Copyright 2015 Anthony Scemama
|
||||
#
|
||||
# Licensed under the Apache License, Version 2.0 (the "License");
|
||||
# you may not use this file except in compliance with the License.
|
||||
# You may obtain a copy of the License at
|
||||
#
|
||||
# http://www.apache.org/licenses/LICENSE-2.0
|
||||
#
|
||||
# Unless required by applicable law or agreed to in writing, software
|
||||
# distributed under the License is distributed on an "AS IS" BASIS,
|
||||
# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
|
||||
# See the License for the specific language governing permissions and
|
||||
# limitations under the License.
|
||||
#
|
||||
# This file can be downloaded here:
|
||||
# https://raw.githubusercontent.com/scemama/ninja_ocaml/master/ninja_ocaml.py
|
||||
#
|
||||
|
||||
"""Build OCaml projects using ninja."""
|
||||
|
||||
__author__ = """Anthony Scemama <scemama@irsamc.ups-tlse.fr>"""
|
||||
|
||||
import os
|
||||
import sys
|
||||
import subprocess
|
||||
|
||||
def _help_ ():
|
||||
print """
|
||||
1) Download and install ninja :
|
||||
https://github.com/martine/ninja/releases/latest
|
||||
2) Copy the script into your OCaml project.
|
||||
3) Run the script. It will build a default build.ninja file
|
||||
4) Edit the build.ninja file
|
||||
5) Compile the main target using `ninja`
|
||||
6) Compile all the targets using `ninja all`
|
||||
"""
|
||||
|
||||
def create_generated_ninja():
|
||||
"""Creates the generated.ninja file"""
|
||||
|
||||
# Header
|
||||
PACKAGES=""
|
||||
THREAD=""
|
||||
SYNTAX=""
|
||||
OCAMLC_FLAGS=""
|
||||
GENERATED_NINJA="generated.ninja"
|
||||
with open('build.ninja','r') as f:
|
||||
for line in f:
|
||||
if line.startswith("PACKAGES"):
|
||||
PACKAGES=line.split('=',1)[1].strip()
|
||||
elif line.startswith("THREAD"):
|
||||
THREAD=line.split('=',1)[1].strip()
|
||||
elif line.startswith("SYNTAX"):
|
||||
SYNTAX=line.split('=',1)[1].strip()
|
||||
elif line.startswith("OCAMLC_FLAGS"):
|
||||
OCAMLC_FLAGS=line.split('=',1)[1].strip()
|
||||
elif line.startswith("LINK_FLAGS"):
|
||||
LINK_FLAGS=line.split('=',1)[1].strip()
|
||||
elif line.startswith("GENERATED_NINJA"):
|
||||
GENERATED_NINJA=line.split('=',1)[1].strip()
|
||||
|
||||
if PACKAGES != "":
|
||||
LINK_FLAGS = "-linkpkg "+PACKAGES
|
||||
|
||||
header = [
|
||||
"""
|
||||
########################################################
|
||||
# This file was auto-generated. #
|
||||
# This file will be overwritten. Don't edit this file! #
|
||||
# Changes should be done in the build.ninja file. #
|
||||
########################################################
|
||||
|
||||
""",
|
||||
|
||||
"PACKAGES=%s"%(PACKAGES),
|
||||
"THREAD=%s"%(THREAD),
|
||||
"SYNTAX=%s"%(SYNTAX),
|
||||
"OCAMLC_FLAGS=%s"%(OCAMLC_FLAGS),
|
||||
"LINK_FLAGS=%s"%(LINK_FLAGS),
|
||||
"GENERATED_NINJA=%s"%(GENERATED_NINJA),
|
||||
]
|
||||
|
||||
header += """
|
||||
rule ocamlc
|
||||
command = ocamlfind ocamlc -c $OCAMLC_FLAGS $THREAD $PACKAGES $SYNTAX -o $out $in
|
||||
description = Compiling $out (bytecode)
|
||||
|
||||
rule ocamlopt
|
||||
command = ocamlfind ocamlopt -c $OCAMLC_FLAGS $THREAD $PACKAGES $SYNTAX -o $o $in
|
||||
description = Compiling $out (native)
|
||||
|
||||
rule ocamlc_link
|
||||
command = ocamlfind ocamlc $OCAMLC_FLAGS $THREAD $LINK_FLAGS $PACKAGES $SYNTAX -o $out $in
|
||||
description = Compiling $out (bytecode)
|
||||
|
||||
rule ocamlopt_link
|
||||
command = ocamlfind ocamlopt $OCAMLC_FLAGS $THREAD $LINK_FLAGS $PACKAGES $SYNTAX -o $out $in
|
||||
description = Compiling $out (native)
|
||||
|
||||
""".splitlines()
|
||||
|
||||
# Get the list of .ml files
|
||||
all_files = os.listdir(os.getcwd())
|
||||
files = [ os.path.splitext(i)[0] for i in all_files if i.endswith('.ml') ]
|
||||
while "myocamlbuild" in files:
|
||||
files.remove("myocamlbuild")
|
||||
ml_files = ' '.join( [ '%s.ml'%i for i in files ] )
|
||||
|
||||
# Dependencies
|
||||
result = subprocess.Popen(
|
||||
("ocamlfind ocamldep {0} {1} {2}".format(PACKAGES,SYNTAX,ml_files)).split()
|
||||
,stdout=subprocess.PIPE).communicate()[0]
|
||||
result = result.replace('\\\n',' ')
|
||||
dependencies = {}
|
||||
for line in result.splitlines():
|
||||
key, value = line.split(':')
|
||||
dependencies[key.strip()] = value.strip()
|
||||
|
||||
result = header
|
||||
template = """
|
||||
build {0}.cmi: ocamlc {0}.mli | $GENERATED_NINJA
|
||||
build {0}.cmo: ocamlc {0}.ml | $GENERATED_NINJA {1}
|
||||
build {0}.cmx {0}.o: ocamlopt {0}.ml | $GENERATED_NINJA {2}
|
||||
o = {0}.o
|
||||
"""
|
||||
|
||||
template_root_byte = """
|
||||
build {2}.byte: ocamlc_link {1} {0}
|
||||
"""
|
||||
|
||||
template_root_native = """
|
||||
build {2}: ocamlopt_link {1} {0}
|
||||
"""
|
||||
|
||||
# Find roots
|
||||
dep = {}
|
||||
for f in dependencies:
|
||||
dep[f] = [ i.strip() for i in dependencies[f].split() ]
|
||||
|
||||
roots = {}
|
||||
for f in dependencies:
|
||||
Found = False
|
||||
for g,l in dep.iteritems():
|
||||
if f in l:
|
||||
Found = True
|
||||
if not Found:
|
||||
roots[f] = []
|
||||
|
||||
def get_deps(l):
|
||||
result = []
|
||||
for i in l:
|
||||
if i in dep:
|
||||
result += get_deps(dep[i])
|
||||
result += l
|
||||
newresult = []
|
||||
for r in result:
|
||||
if r not in newresult:
|
||||
newresult.append(r)
|
||||
return newresult
|
||||
|
||||
for r in roots:
|
||||
roots[r] = [ i for i in get_deps(dep[r]) if not i.endswith(".cmi") ]
|
||||
|
||||
# Write the $GENERATED_NINJA file
|
||||
result += [ template.format(basename,
|
||||
dependencies["%s.cmo"%basename],
|
||||
dependencies["%s.cmx"%basename]
|
||||
) for basename in files ]
|
||||
result += [ template_root_byte.format(basename,
|
||||
' '.join(roots[basename]),
|
||||
os.path.splitext(basename)[0]
|
||||
) for basename in roots if basename.endswith('.cmo')]
|
||||
result += [ template_root_native.format(basename,
|
||||
' '.join(roots[basename]),
|
||||
os.path.splitext(basename)[0]
|
||||
) for basename in roots if basename.endswith('.cmx')]
|
||||
|
||||
output = '\n'.join(result)
|
||||
try:
|
||||
with open(GENERATED_NINJA,'r') as f:
|
||||
inp = f.read()
|
||||
except IOError:
|
||||
inp = ""
|
||||
|
||||
if inp != output:
|
||||
with open(GENERATED_NINJA,'w') as f:
|
||||
f.write(output)
|
||||
|
||||
def create_build_ninja ():
|
||||
with open('build.ninja','w') as f:
|
||||
f.write("""
|
||||
MAIN=
|
||||
# Main program to build
|
||||
|
||||
PACKAGES=
|
||||
# Required opam packages, for example:
|
||||
# PACKAGES=-package core
|
||||
|
||||
THREAD=
|
||||
# If you need threding support, use:
|
||||
# THREAD=-thread
|
||||
|
||||
SYNTAX=
|
||||
# If you need pre-processing, use:
|
||||
# SYNTAX=-syntax camlp4o
|
||||
|
||||
OCAMLC_FLAGS=
|
||||
# Flags to give to ocamlc, for example:
|
||||
# OCAMLC_FLAGS=-g -warn-error A
|
||||
|
||||
LINK_FLAGS=
|
||||
# Flags to give to the linker, for example:
|
||||
# LINK_FLAGS=-cclib '-Wl,-rpath=../lib,--enable-new-dtags'
|
||||
|
||||
GENERATED_NINJA=generated.ninja
|
||||
# Name of the auto-generated ninja file
|
||||
|
||||
rule create_generated
|
||||
command = python2 ./ninja_ocaml.py
|
||||
description = Finding dependencies between modules
|
||||
|
||||
rule run_ninja
|
||||
command = ninja -f $in $target
|
||||
description = Compiling OCaml executables
|
||||
pool = console
|
||||
|
||||
rule run_clean
|
||||
command = ninja -f $GENERATED_NINJA -t clean ; rm $GENERATED_NINJA
|
||||
pool = console
|
||||
description = Cleaning directory
|
||||
|
||||
rule ocamlc
|
||||
command = ocamlfind ocamlc -c $OCAMLC_FLAGS $THREAD $PACKAGES $SYNTAX -o $out $in
|
||||
description = Compiling $in (bytecode)
|
||||
|
||||
rule ocamlopt
|
||||
command = ocamlfind ocamlopt -c $OCAMLC_FLAGS $THREAD $PACKAGES $SYNTAX -o $out $in
|
||||
description = Compiling $in (native)
|
||||
|
||||
rule ocamlc_link
|
||||
command = ocamlfind ocamlc $OCAMLC_FLAGS $THREAD $LINK_FLAGS $PACKAGES $SYNTAX -o $out $in
|
||||
description = Compiling $out (bytecode)
|
||||
|
||||
rule ocamlopt_link
|
||||
command = ocamlfind ocamlopt $OCAMLC_FLAGS $THREAD $LINK_FLAGS $PACKAGES $SYNTAX -o $out $in
|
||||
description = Compiling $out (native)
|
||||
|
||||
|
||||
build clean: run_clean
|
||||
build always $GENERATED_NINJA: create_generated
|
||||
|
||||
build $MAIN: run_ninja $GENERATED_NINJA
|
||||
target = $MAIN
|
||||
|
||||
build all: run_ninja $GENERATED_NINJA
|
||||
target =
|
||||
|
||||
default $MAIN
|
||||
|
||||
""")
|
||||
|
||||
|
||||
def main():
|
||||
|
||||
for h in "help -h -help --help ?".split():
|
||||
if h in sys.argv:
|
||||
_help_ ()
|
||||
return
|
||||
|
||||
if "build.ninja" in os.listdir(os.getcwd()):
|
||||
create_generated_ninja ()
|
||||
else:
|
||||
create_build_ninja ()
|
||||
print """
|
||||
==========================================================
|
||||
A default build.ninja file was created.
|
||||
Now, edit build.ninja and compile your project using:
|
||||
|
||||
ninja
|
||||
|
||||
==========================================================
|
||||
"""
|
||||
|
||||
if __name__ == '__main__':
|
||||
main()
|
||||
|
||||
@ -4,11 +4,10 @@
|
||||
make -C ocaml clean
|
||||
if [[ -d src/IRPF90_temp ]]
|
||||
then
|
||||
ninja -C src/IRPF90_temp -t clean
|
||||
make -C src/IRPF90_temp -t clean
|
||||
fi
|
||||
ninja -t clean
|
||||
|
||||
rm -f ocaml/qmcchem ocaml/.ls_md5 ocaml/generated.ninja
|
||||
rm -f ocaml/qmcchem ocaml/.ls_md5
|
||||
rm -f EZFIO/Ocaml/ezfio.ml
|
||||
cd src
|
||||
rm -rf tags irpf90_entities irpf90.make IRPF90_temp IRPF90_man .ls_md5
|
||||
|
||||
@ -19,31 +19,31 @@ then
|
||||
REF=$(cat ${LSMD5_FILE})
|
||||
fi
|
||||
|
||||
if [[ ${MD5} != ${REF} ]]
|
||||
if [[ ${MD5} == ${REF} ]]
|
||||
then
|
||||
echo ${MD5} > ${LSMD5_FILE}
|
||||
echo Running IRPF90
|
||||
|
||||
source ${QMCCHEM_PATH}/make.config
|
||||
|
||||
LIB="${LIB} ${QMCCHEM_PATH}/lib/libezfio_irp.a ${QMCCHEM_PATH}/lib/libf77zmq.a ${QMCCHEM_PATH}/lib/libzmq.a -lstdc++ -lrt -lz"
|
||||
SRC="${SRC} ZMQ/f77_zmq_module.f90"
|
||||
OBJ="${OBJ} IRPF90_temp/ZMQ/f77_zmq_module.o"
|
||||
INCLUDES="${INCLUDES} -I AO -I SAMPLING -I TOOLS -I JASTROW -I MAIN -I PROPERTIES -I ZMQ"
|
||||
IRPF90_FLAGS="${IRPF90_FLAGS} --ninja"
|
||||
|
||||
# Check IRPF90 version
|
||||
if [[ $( ${IRPF90} -v | python2 -c "import sys ; print float(sys.stdin.read().rsplit('.',1)[0]) >= 1.6") == False ]]
|
||||
then
|
||||
echo "IRPF90 version >= 1.6 required"
|
||||
exit -1
|
||||
fi
|
||||
|
||||
export IRPF90 IRPF90_FLAGS INCLUDES LIB SRC OBJ
|
||||
|
||||
exec ${IRPF90} ${IRPF90_FLAGS} ${INCLUDES} || exit -1
|
||||
exit 0
|
||||
fi
|
||||
|
||||
|
||||
echo ${MD5} > ${LSMD5_FILE}
|
||||
echo Running IRPF90
|
||||
|
||||
source ${QMCCHEM_PATH}/make.config
|
||||
|
||||
LIB="${LIB} ${QMCCHEM_PATH}/lib/libezfio_irp.a ${QMCCHEM_PATH}/lib/libf77zmq.a ${QMCCHEM_PATH}/lib/libzmq.a -lstdc++ -lrt -lz"
|
||||
SRC="${SRC} ZMQ/f77_zmq_module.f90"
|
||||
OBJ="${OBJ} IRPF90_temp/ZMQ/f77_zmq_module.o"
|
||||
INCLUDES="${INCLUDES} -I AO -I SAMPLING -I TOOLS -I JASTROW -I MAIN -I PROPERTIES -I ZMQ"
|
||||
IRPF90_FLAGS="${IRPF90_FLAGS}"
|
||||
|
||||
# Check IRPF90 version
|
||||
if [[ $( ${IRPF90} -v | python2 -c "import sys ; print float(sys.stdin.read().rsplit('.',1)[0]) >= 1.6") == False ]]
|
||||
then
|
||||
echo "IRPF90 version >= 1.6 required"
|
||||
exit -1
|
||||
fi
|
||||
|
||||
export IRPF90 IRPF90_FLAGS INCLUDES LIB SRC OBJ
|
||||
|
||||
exec ${IRPF90} ${IRPF90_FLAGS} ${INCLUDES} || exit -1
|
||||
|
||||
|
||||
|
||||
@ -1,31 +0,0 @@
|
||||
#!/bin/bash
|
||||
|
||||
if [[ -z ${QMCCHEM_PATH} ]]
|
||||
then
|
||||
echo "Error: qmcchemrc not loaded"
|
||||
exit -1
|
||||
fi
|
||||
|
||||
cd ${QMCCHEM_PATH}/ocaml || exit -1
|
||||
|
||||
cp ${QMCCHEM_PATH}/EZFIO/Ocaml/ezfio.ml . || exit -1
|
||||
|
||||
LSMD5_FILE=${QMCCHEM_PATH}/ocaml/.ls_md5
|
||||
FILES="*.ml *.mli"
|
||||
MD5=$(ls -ltr --full-time ${FILES} 2>/dev/null | md5sum | cut -d ' ' -f 1)
|
||||
|
||||
REF=0
|
||||
|
||||
if [[ -f ${LSMD5_FILE} ]]
|
||||
then
|
||||
REF=$(cat ${LSMD5_FILE})
|
||||
fi
|
||||
|
||||
if [[ ${MD5} != ${REF} ]]
|
||||
then
|
||||
echo ${MD5} > ${LSMD5_FILE}
|
||||
echo Finding dependencies in OCaml files
|
||||
python2 ./ninja_ocaml.py || exit -1
|
||||
fi
|
||||
|
||||
|
||||
@ -6,6 +6,25 @@ then
|
||||
exit -1
|
||||
fi
|
||||
|
||||
cd ${QMCCHEM_PATH}/src/IRPF90_temp || exit -1
|
||||
|
||||
exec ninja ${@}
|
||||
cd ${QMCCHEM_PATH}/src || exit -1
|
||||
|
||||
|
||||
source ${QMCCHEM_PATH}/make.config
|
||||
|
||||
LIB="${LIB} ${QMCCHEM_PATH}/lib/libezfio_irp.a ${QMCCHEM_PATH}/lib/libf77zmq.a ${QMCCHEM_PATH}/lib/libzmq.a -lstdc++ -lrt -lz"
|
||||
SRC="${SRC} ZMQ/f77_zmq_module.f90"
|
||||
OBJ="${OBJ} IRPF90_temp/ZMQ/f77_zmq_module.o"
|
||||
INCLUDES="${INCLUDES} -I AO -I SAMPLING -I TOOLS -I JASTROW -I MAIN -I PROPERTIES -I ZMQ"
|
||||
IRPF90_FLAGS="${IRPF90_FLAGS} ${INCLUDES}"
|
||||
|
||||
# Check IRPF90 version
|
||||
if [[ $( ${IRPF90} -v | python2 -c "import sys ; print float(sys.stdin.read().rsplit('.',1)[0]) >= 1.6") == False ]]
|
||||
then
|
||||
echo "IRPF90 version >= 1.6 required"
|
||||
exit -1
|
||||
fi
|
||||
|
||||
export IRPF90 IRPF90_FLAGS INCLUDES LIB SRC OBJ
|
||||
|
||||
exec make ${@}
|
||||
|
||||
Loading…
Reference in New Issue
Block a user