LCPQ/qmcchem
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Merge lpqdh82.ups-tlse.fr:qmcchem into core

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Anthony Scemama 2019-09-30 20:10:20 +02:00
commit 1e99c27416
14 changed files with 194 additions and 567 deletions
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66
Makefile Normal file
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@ -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
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@ -35,13 +35,12 @@ Warnings:
Requirements Requirements
------------ ------------
* [Ninja build tool](http://github.com/martine/ninja)
* [OCaml compiler with Opam and Core library](http://github.com/ocaml) * [OCaml compiler with Opam and Core library](http://github.com/ocaml)
* [ZeroMQ high performance communication library](http://www.zeromq.org) * [ZeroMQ high performance communication library](http://www.zeromq.org)
* [F77_ZMQ ZeroMQ Fortran interface](http://github.com/scemama/f77_zmq/) * [F77_ZMQ ZeroMQ Fortran interface](http://github.com/scemama/f77_zmq/)
* [IRPF90 Fortran code generator](http://irpf90.ups-tlse.fr) * [IRPF90 Fortran code generator](http://irpf90.ups-tlse.fr)
* [EZFIO Easy Fortran I/O library generator](http://github.com/scemama/EZFIO) * [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 * Python >= 2.6 for install scripts
* Bash for install scripts * Bash for install scripts
* Fortran compiler, Intel Fortran recommended * Fortran compiler, Intel Fortran recommended
@ -58,9 +57,8 @@ Installation
The ``make.config`` file contains compiler specific parameters. You should change The ``make.config`` file contains compiler specific parameters. You should change
them to match your hardware. them to match your hardware.
The ``configure.sh`` script will first download the The ``configure.sh`` script will first download the dependencies by running
[Ninja](http://github.com/martine/ninja) build tool, and will then run Ninja ``make`` in the ``install/`` directory. The configuration script will work in
using the ``install/build.ninja`` file. The configuration script will work in
the ``install`` directory. It will first download into the the ``install`` directory. It will first download into the
``install/Downloads`` directory everything that needs to be installed. ``install/Downloads`` directory everything that needs to be installed.
The building of the dependencies takes place in the ``install/_build`` 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 $ 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 To compile the program, run
```bash ```bash
$ ninja $ make
``` ```
Example of a QMC=Chem calculation 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 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) Choose a suitable basis set and create the [EZFIO database](https://github.com/LCPQ/ezfio)
```bash ```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 Run the SCF calculation
```bash ```bash
$ qp_run SCF h2o $ qp_run scf h2o
``` ```
Run the CIPSI calculation Run the CIPSI calculation
```bash ```bash
$ qp_run full_ci h2o $ qp_run fci h2o
``` ```
Transform the input for use in QMC=Chem 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: Before using QMC=Chem, you need to load the environment variables:
```bash ```bash
$ source qmcchem.rc $ source qmcchemrc
``` ```
In QMC=Chem, everything goes through the use of the ``qmcchem`` command. In QMC=Chem, everything goes through the use of the ``qmcchem`` command.

88
build.ninja
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@ -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
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@ -6,20 +6,6 @@ QMCCHEM_PATH=$PWD
mkdir -p "${QMCCHEM_PATH}"/bin mkdir -p "${QMCCHEM_PATH}"/bin
cd "${QMCCHEM_PATH}"/install cd "${QMCCHEM_PATH}"/install
mkdir -p Downloads _build mkdir -p Downloads _build
# TODO : Check if network is up (ping)
if [[ ! -x "${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 "${QMCCHEM_PATH}" cd "${QMCCHEM_PATH}"
@ -39,7 +25,7 @@ echo "Configuration OK."
echo "Now, source the qmcchemrc file and build the program:" echo "Now, source the qmcchemrc file and build the program:"
echo "" echo ""
echo "source qmcchemrc" echo "source qmcchemrc"
echo "ninja" echo "make"
echo "" echo ""
echo "=====================================================================" echo "====================================================================="

67
install/Makefile Normal file
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@ -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

75
install/build.ninja
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@ -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

27
install/scripts/install_ninja.sh
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@ -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

3
make.config.gfortran
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@ -6,7 +6,6 @@ CPU_TYPE="-mavx"
## FORTRAN compiler ## FORTRAN compiler
FC="gfortran -ffree-line-length-none" FC="gfortran -ffree-line-length-none"
NINJA="ninja"
FCFLAGS="-O2 -g ${CPU_TYPE}" FCFLAGS="-O2 -g ${CPU_TYPE}"
LIB="-lblas -llapack" LIB="-lblas -llapack"
@ -14,5 +13,5 @@ LIB="-lblas -llapack"
IRPF90="${QMCCHEM_PATH}/bin/irpf90" IRPF90="${QMCCHEM_PATH}/bin/irpf90"
IRPF90_FLAGS="--align=16" IRPF90_FLAGS="--align=16"
export FC NINJA FCFLAGS LIB IRPF90 IRPF90_FLAGS export FC FCFLAGS LIB IRPF90 IRPF90_FLAGS

3
make.config.ifort
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@ -10,7 +10,6 @@ ALIGN="32"
## FORTRAN compiler ## FORTRAN compiler
FC="ifort" FC="ifort"
NINJA="ninja"
FCFLAGS="-O2 -g -ip -ftz -finline ${CPU_TYPE}" #-traceback FCFLAGS="-O2 -g -ip -ftz -finline ${CPU_TYPE}" #-traceback
LIB="-mkl=sequential" LIB="-mkl=sequential"
@ -18,5 +17,5 @@ LIB="-mkl=sequential"
IRPF90="${QMCCHEM_PATH}/bin/irpf90" IRPF90="${QMCCHEM_PATH}/bin/irpf90"
IRPF90_FLAGS="--align=${ALIGN} ${IRPF90_FLAGS}" IRPF90_FLAGS="--align=${ALIGN} ${IRPF90_FLAGS}"
export FC NINJA FCFLAGS LIB IRPF90 IRPF90_FLAGS export FC FCFLAGS LIB IRPF90 IRPF90_FLAGS

288
ocaml/ninja_ocaml.py
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@ -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()

5
scripts/clean.sh
View File

@ -4,11 +4,10 @@
make -C ocaml clean make -C ocaml clean
if [[ -d src/IRPF90_temp ]] if [[ -d src/IRPF90_temp ]]
then then
ninja -C src/IRPF90_temp -t clean make -C src/IRPF90_temp -t clean
fi 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 rm -f EZFIO/Ocaml/ezfio.ml
cd src cd src
rm -rf tags irpf90_entities irpf90.make IRPF90_temp IRPF90_man .ls_md5 rm -rf tags irpf90_entities irpf90.make IRPF90_temp IRPF90_man .ls_md5

46
scripts/compile_irpf90.sh
View File

@ -19,31 +19,31 @@ then
REF=$(cat ${LSMD5_FILE}) REF=$(cat ${LSMD5_FILE})
fi fi
if [[ ${MD5} != ${REF} ]] if [[ ${MD5} == ${REF} ]]
then then
echo ${MD5} > ${LSMD5_FILE} exit 0
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
fi 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

31
scripts/compile_ocaml_dep.sh
View File

@ -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

23
scripts/compile_src.sh
View File

@ -6,6 +6,25 @@ then
exit -1 exit -1
fi 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 ${@}