LCPQ/qmcchem
10
1
Fork 1
mirror of https://gitlab.com/scemama/qmcchem.git synced 2024-12-21 20:03:31 +01:00
Code Releases Activity

Compiling

Browse Source
This commit is contained in:
Anthony Scemama 2019-09-30 20:09:54 +02:00
parent f26b8fd9c5
commit e0e7c73adc
14 changed files with 194 additions and 567 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

66
Makefile Normal file
View 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
View File

@ -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
View File

@ -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
View File

@ -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
View 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

75
install/build.ninja
View File

@ -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
View File

@ -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
View File

@ -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

3
make.config.ifort
View File

@ -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

288
ocaml/ninja_ocaml.py
View File

@ -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
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

46
scripts/compile_irpf90.sh
View File

@ -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

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
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 ${@}