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Code Issues Releases Wiki Activity

Merge pull request #13 from TApplencourt/master

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configure
This commit is contained in:
Anthony Scemama 2015-06-11 16:07:27 +02:00
commit 31e7f20e85
13 changed files with 792 additions and 573 deletions
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3
.travis.yml
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@ -10,9 +10,8 @@ before_script:
- sudo apt-get install graphviz
script:
- ./setup_environment.py
- ./configure.py --production ./config/gfortran.cfg
- source ./quantum_package.rc
- qp_create_ninja.py --production ./config/gfortran.cfg
- ninja
- cd ocaml ; make ; cd -
- cd testing_no_regression ; ./unit_test.py

11
COMPILE_RUN.md
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@ -12,7 +12,8 @@ The script to create the dependency file (aka `build.ninja`) is
* If you only want the binaries (for production workflow) use the flag
`--production` in when calling this script. It's quicker
* Else if you are a developer and you want to be able to compile specific
modules use: `--development`
modules use: `--development`. It will create for you the `build.ninja` in each
module
## Compilation Flags
@ -23,12 +24,7 @@ used. You can edit these files to modify the compiling options.
## Example to create the Ninja file
`qp_create_ninja.py --production $QP_ROOT/config/ifort.cfg`
# WARNING
For now you need to execute this command if you add a `irp.f` or `EZFIO.cfg`
file or modify the `NEED_CHILDREN_MODULE`!
`qp_create_ninja.py create --production $QP_ROOT/config/ifort.cfg`
## Compiling
@ -37,5 +33,6 @@ elsewhere). The compilation will take approximately 3 min.
If you have set the `--developement` flag in a specific module you can go in
the corresponding module directory and run `ninja` to build only this module.
You can type `ninja all` in a module for compiling all the submodule
Finally, go in `$QP_ROOT/ocaml` and type `make`

477
configure.py Executable file
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@ -0,0 +1,477 @@
#!/usr/bin/env python
# -*- coding: utf-8 -*-
"""configure
Usage: configure <config_file> (--production | --development)
Options:
config_file A config file will all the information for the compilation
(Fortran Compiler, FLag, ...)
--production You cannot compile only one module with this flag.
but the compilation will be lighting fast
--development It will create a build.ninja for each directory
who containt a binary, than you can compile then
individualy if you want
"""
import subprocess
import os
import sys
from os.path import join
if not any(i in ["--production", "--development"] for i in sys.argv):
print __doc__
sys.exit()
if len(sys.argv) != 3:
print __doc__
sys.exit()
# __ _
# /__ | _ |_ _. | o ._ _|_ _
# \_| |_ (_) |_) (_| | | | | | (_)
#
QP_ROOT = os.getcwd()
QP_ROOT_BIN = join(QP_ROOT, "bin")
QP_ROOT_INSTALL = join(QP_ROOT, "install")
d_dependency = {
"ocaml": ["m4", "curl", "zlib", "patch", "gcc"],
"m4": ["make"],
"curl": ["make"],
"zlib": ["gcc", "make"],
"patch": ["make"],
"ezfio": ["irpf90"],
"irpf90": ["python"],
"docopt": ["python"],
"resultsFile": ["python"],
"emsl": ["python"],
"gcc": [],
"python": [],
"ninja": ["gcc", "python"],
"make": []
}
from collections import namedtuple
Info = namedtuple("Info", ["url", "description", "default_path"])
path_github = {"head": "http://github.com/", "tail": "archive/master.tar.gz"}
ocaml = Info(
url='http://raw.github.com/ocaml/opam/master/shell/opam_installer.sh',
description=' ocaml (it will take some time roughly 20min)',
default_path=join(QP_ROOT_BIN, "opam"))
m4 = Info(
url="http://ftp.gnu.org/gnu/m4/m4-latest.tar.gz",
description=" m4",
default_path=join(QP_ROOT_BIN, "m4"))
curl = Info(
url="http://qmcchem.ups-tlse.fr/files/scemama/curl-7.30.0.ermine.tar.bz2",
description=" curl",
default_path=join(QP_ROOT_BIN, "curl"))
zlib = Info(
url='http://zlib.net/zlib-1.2.8.tar.gz',
description=' zlib',
default_path=join(QP_ROOT_INSTALL, "zlib"))
path = Info(
url='ftp://ftp.gnu.org/gnu/patch/patch-2.7.5.tar.gz',
description=' path',
default_path=join(QP_ROOT, "lib", "libz.a"))
irpf90 = Info(
url='{head}/LCPQ/irpf90/{tail}'.format(**path_github),
description=' irpf90',
default_path=join(QP_ROOT_BIN, "irpf90"))
docopt = Info(
url='{head}/docopt/docopt/{tail}'.format(**path_github),
description=' docop',
default_path=join(QP_ROOT_INSTALL, "docopt"))
resultsFile = Info(
url='{head}/LCPQ/resultsFile/{tail}'.format(**path_github),
description=' resultsFile',
default_path=join(QP_ROOT_INSTALL, "resultsFile"))
ninja = Info(
url='{head}/martine/ninja/{tail}'.format(**path_github),
description=' nina',
default_path=join(QP_ROOT_BIN, "ninja"))
emsl = Info(
url='{head}/LCPQ/EMSL_Basis_Set_Exchange_Local/{tail}'.format(**
path_github),
description=' emsl',
default_path=join(QP_ROOT_INSTALL, "emsl"))
ezfio = Info(
url='{head}/LCPQ/EZFIO/{tail}'.format(**path_github),
description=' EZFIO',
default_path=join(QP_ROOT_INSTALL, "EZFIO"))
d_info = dict()
for m in ["ocaml", "m4", "curl", "zlib", "path", "irpf90", "docopt",
"resultsFile", "ninja", "emsl", "ezfio"]:
exec ("d_info['{0}']={0}".format(m))
def find_path(bin_, l_installed):
"""Use the global variable
* l_installed
* d_info
"""
try:
locate = l_installed[bin_]
except KeyError:
locate = d_info[bin_].default_path
return locate
# _
# |_ ._ _ _|_ o _ ._
# | |_| | | (_ |_ | (_) | |
#
def check_output(*popenargs, **kwargs):
"""Run command with arguments and return its output as a byte string.
Backported from Python 2.7 as it's implemented as pure python on stdlib.
>>> check_output(['/usr/bin/python', '--version'])
Python 2.6.2
"""
process = subprocess.Popen(stdout=subprocess.PIPE, *popenargs, **kwargs)
output, unused_err = process.communicate()
retcode = process.poll()
if retcode:
cmd = kwargs.get("args")
if cmd is None:
cmd = popenargs[0]
error = subprocess.CalledProcessError(retcode, cmd)
error.output = output
raise error
return output
def checking(d_dependency):
"""
For each key in d_dependency check if it
it avalabie or not
"""
def check_python():
req_version = (2, 6)
cur_version = sys.version_info
# Check python
if cur_version >= req_version:
return 1
else:
print "To old version (need >2.5). Abort"
sys.exit(1)
def check_availabiliy(binary):
"""
If avalabie return the path who can can't find the
binary else return 0
"""
if binary == "python":
check_python()
try:
return check_output(["which", binary])
except subprocess.CalledProcessError:
default_path = d_info[binary].default_path
if os.path.exists(default_path):
return default_path
else:
return 0
def get_list_descendant(d_dependency, l_installed, l_needed):
"""
Descendant – a node reachable by repeated proceeding from parent to child.
"""
d_need_genealogy = dict()
for need in l_needed:
d_need_genealogy[need] = None
for childen in d_dependency[need]:
if childen not in l_installed:
d_need_genealogy[childen] = None
return d_need_genealogy.keys()
return d_need_genealogy.keys()
print """
_
|_) _ o _
| \ (/_ \/ | (/_ \/\/
"""
print "Checking what you need to install and what is it avalaible"
print ""
l_installed = dict()
l_needed = []
# Check all the other
length = max(map(len, d_dependency))
for i in d_dependency.keys():
print "Checking {0:>{1}}...".format(i, length),
r = check_availabiliy(i)
if r:
print "[ OK ] ( {0} )".format(r.strip())
l_installed[i] = r.strip()
else:
print "[ FAIL ]"
l_needed.append(i)
print ""
# Expend the need_stuff for all the genealogy
l_install_descendant = get_list_descendant(d_dependency, l_installed,
l_needed)
return l_installed, l_install_descendant
def installation(l_install_descendant):
"""
Installing all the list
0 install ninja
1 create ninja
2 run ninja
"""
def create_rule_ninja():
l_rules = [
"rule download", " command = wget ${url} -O ${out} -o /dev/null",
" description = Downloading ${descr}", ""
]
l_rules += [
"rule install",
" command = ./scripts/install_${target}.sh > _build/${target}.log 2>&1",
" description = Installing ${descr}", ""
]
l_rules += [
"rule install_verbose",
" command = ./scripts/install_${target}.sh | tee _build/${target}.log 2>&1",
" description = Installing ${descr}", " pool = console", ""
]
return l_rules
def splitext(path):
for ext in ['.tar.gz', '.tar.bz2']:
if path.endswith(ext):
return path[:-len(ext)], path[-len(ext):]
return os.path.splitext(path)
print """
___
| ._ _ _|_ _. | | _. _|_ o _ ._
_|_ | | _> |_ (_| | | (_| |_ | (_) | |
"""
d_print = {
"install_ninja": "Install ninja...",
"build": "Creating build.ninja...",
"install": "Installing the dependancy through ninja..."
}
length = max(map(len, d_print.values()))
def str_info(key):
return "{0:<{1}}".format(d_print[key], length)
if "ninja" in l_install_descendant:
print str_info("install_ninja"),
url = d_info["ninja"].url
extension = splitext(url)[1]
path_archive = "Downloads/{0}{1}".format("ninja", extension)
l_cmd = ["cd install &&",
"wget {0} -O {1} -o /dev/null &&".format(url, path_archive),
"./scripts/install_ninja.sh 2> /dev/null &&", "cd -"]
try:
check_output(" ".join(l_cmd), shell=True)
except:
raise
else:
print "[ OK ]"
l_install_descendant.remove("ninja")
print str_info("build"),
l_string = create_rule_ninja()
l_build = []
for need in l_install_descendant:
url = d_info[need].url
extension = splitext(url)[1]
archive_path = "Downloads/{0}{1}".format(need, extension)
descr = d_info[need].description
default_path = d_info[need].default_path
# Build to dowload
l_build += ["build {0}: download".format(archive_path),
" url = {0}".format(url), " descr = {0}".format(descr),
""]
# Build to install
l_dependancy = [d_info[i].default_path for i in d_dependency[need]
if i in l_install_descendant]
str_dependancy = " ".join(l_dependancy)
rule = "install" if need != "ocaml" else "install_verbose"
l_build += ["build {0}: {1} {2} {3}".format(default_path, rule,
archive_path,
str_dependancy),
" target = {0}".format(need),
" descr = {0}".format(descr), ""]
l_string += l_build
path = join(QP_ROOT_INSTALL, "build.ninja")
with open(path, "w+") as f:
f.write("\n".join(l_string))
print " [ OK ] ({0})".format(path)
print str_info("install"),
print " [ Running ]"
try:
path_ninja = find_path("ninja", l_installed)
subprocess.check_call("cd install ;{0}".format(path_ninja), shell=True)
except:
raise
else:
print r"""
_________
< Success >
---------
\ ^__^
\ (oo)\_______
(__)\ )\/\
||----w |
|| ||
"""
def create_ninja_and_rc(l_installed):
print """
_
|_ o ._ _. | o _ _
| | | | (_| | | /_ (/_
"""
d_print = {
"qp_root": "Creating quantum_package.rc...",
"build": "Creating build.ninja..."
}
length = max(map(len, d_print.values()))
def str_info(key):
return "{0:<{1}}".format(d_print[key], length)
print str_info("qp_root"),
python_path = [join(QP_ROOT, "scripts"), join(QP_ROOT, "install")]
l_python = [join(QP_ROOT, "scripts")]
for dir_ in python_path:
for folder in os.listdir(dir_):
path = join(dir_, folder)
if os.path.isdir(path):
l_python.append(path)
l_rc = [
'export QP_ROOT={0}'.format(QP_ROOT),
'export QP_EZFIO={0}'.format(find_path('ezfio', l_installed)),
'export IRPF90={0}'.format(find_path("irpf90", l_installed)),
'export NINJA={0}'.format(find_path("ninja", l_installed)),
'export QP_PYTHON={0}'.format(":".join(l_python)), "",
'export PYTHONPATH="${PYTHONPATH}":"${QP_PYTHON}"',
'export PATH="${PATH}":"${QP_PYTHON}":"${QP_ROOT}"/bin:"${QP_ROOT}"/ocaml',
'export LD_LIBRARY_PATH="${QP_ROOT}"/lib:"${LD_LIBRARY_PATH}"',
'export LIBRARY_PATH="${QP_ROOT}"/lib:"${LIBRARY_PATH}"', ""
'source ${HOME}/.opam/opam-init/init.sh > /dev/null 2> /dev/null || true',
""
]
path = join(QP_ROOT, "quantum_package.rc")
with open(path, "w+") as f:
f.write("\n".join(l_rc))
print "[ OK ] ({0})".format(path)
print str_info("build"),
command = ['bash', '-c', 'source {0} && env'.format(path)]
proc = subprocess.Popen(command, stdout=subprocess.PIPE)
for line in proc.stdout:
(key, _, value) = line.partition("=")
os.environ[key] = value.strip()
qp_create_ninja = os.path.join(QP_ROOT, "scripts", "compilation",
"qp_create_ninja.py")
l = [qp_create_ninja, "create"] + sys.argv[1:]
try:
subprocess.check_call(" ".join(l), shell=True)
except:
raise
else:
print "[ OK ]"
def recommendation():
print "Last Step:"
path = join(QP_ROOT, "quantum_package.rc")
print "Now :"
print " source {0}".format(path)
print " ninja"
print " cd ocaml; make "
print ""
print "PS : For more info on compiling the code, read the COMPILE_RUN.md file."
if __name__ == '__main__':
l_installed, l_install_descendant = checking(d_dependency)
if l_install_descendant:
print "You will need to install:"
for i in l_install_descendant:
print "* {0}".format(i)
installation(l_install_descendant)
else:
print "Perfect, nothing to install"
create_ninja_and_rc(l_installed)
recommendation()

261
scripts/compilation/qp_create_ninja.py
View File

@ -1,7 +1,9 @@
#!/usr/bin/env python
# -*- coding: utf-8 -*-
"""
Usage: qp_create_ninja.py (--development | --production) CONFIG_FILE
Usage: qp_create_ninja.py create <config_file> (--development | --production)
qp_create_ninja.py update
"""
import os
@ -10,6 +12,7 @@ import glob
from os.path import join
from collections import namedtuple
from collections import defaultdict
import pickle
try:
from module_handler import ModuleHandler
@ -19,6 +22,27 @@ except ImportError:
print "source .quantum_package.rc"
sys.exit(1)
header = r"""#
# _______ _____
# __ __ \___ _______ _________ /____ ________ ___
# _ / / / / / / __ `/_ __ \ __/ / / /_ __ `__ \
# / /_/ // /_/ // /_/ /_ / / / /_ / /_/ /_ / / / / /
# \___\_\\__,_/ \__,_/ /_/ /_/\__/ \__,_/ /_/ /_/ /_/
#
# ________ ______
# ___ __ \_____ _________ /_______ _______ _____
# __ /_/ / __ `/ ___/_ //_/ __ `/_ __ `/ _ \
# _ ____// /_/ // /__ _ ,< / /_/ /_ /_/ // __/
# /_/ \__,_/ \___/ /_/|_| \__,_/ _\__, / \___/
# /____/
#
# https://github.com/LCPQ/quantum_package,
#
# Generated automatically by {0}.".format(__file__)
#
#
"""
# __
# /__ | _ |_ _. | _. ._ o _. |_ | _ _
# \_| | (_) |_) (_| | \/ (_| | | (_| |_) | (/_ _>
@ -29,6 +53,7 @@ QP_ROOT_SRC = join(QP_ROOT, 'src')
QP_ROOT_EZFIO = join(QP_ROOT, 'install', 'EZFIO')
EZFIO_LIB = join(QP_ROOT, "lib", "libezfio.a")
ROOT_BUILD_NINJA = join(QP_ROOT, "config", "build.ninja")
#
# |\ | _. ._ _ _ _| _|_ ._ | _
@ -39,6 +64,7 @@ EZ_config_path = namedtuple('EZ_config', ['path_in_module', 'path_in_ezfio'])
EZ_handler = namedtuple('EZ_handler', ['ez_module', 'ez_cfg', 'ez_interface',
'ez_config'])
Sym_link = namedtuple('Sym_link', ['source', 'destination'])
module_instance = ModuleHandler()
# _
@ -79,8 +105,7 @@ def dict_module_genelogy_path(d_module_genelogy):
p = Path(module_abs, module_rel)
try:
d[p] = Path(join(QP_ROOT_SRC, l_children_rel),
l_children_rel)
d[p] = Path(join(QP_ROOT_SRC, l_children_rel), l_children_rel)
except:
d[p] = [Path(join(QP_ROOT_SRC, children), children)
for children in l_children_rel]
@ -222,14 +247,13 @@ def ninja_ezfio_rule():
l_flag = ["export {0}='${0}'".format(flag)
for flag in ["FC", "FCFLAGS", "IRPF90"]]
l_cmd = ["cd {0}".format(QP_ROOT_EZFIO)
] + l_flag + ["ninja && ln -f {0} {1}".format(join(QP_ROOT, 'install', 'EZFIO',"lib","libezfio.a"),
EZFIO_LIB)]
install_lib_ezfio = join(QP_ROOT, 'install', 'EZFIO', "lib", "libezfio.a")
l_cmd = ["cd {0}".format(QP_ROOT_EZFIO)] + l_flag
l_cmd += ["ninja && ln -f {0} {1}".format(install_lib_ezfio, EZFIO_LIB)]
l_string = ["rule build_ezfio",
" command = {0}".format(" ; ".join(l_cmd)),
" description = Create $out"
""]
" pool = console", " description = Create $out", ""]
return l_string
@ -244,11 +268,7 @@ def ninja_ezfio_build(l_ezfio_config, l_util):
l_ezfio_from_cfg = [i.ez_config.abs for i in l_util.itervalues()]
str_ = " ".join(l_ezfio_config + l_ezfio_from_cfg)
ezfio_make_config = join(QP_ROOT_EZFIO, "make.config")
l_string = ["build {0} {1}: build_ezfio {2}".format(EZFIO_LIB,
ezfio_make_config,
str_), ""]
l_string = ["build {0}: build_ezfio {1}".format(EZFIO_LIB, str_), ""]
return l_string
@ -312,17 +332,19 @@ def get_l_file_for_module(path_module):
elif f.endswith(".irp.f"):
l_depend.append(join(path_module.abs, f))
elif f.lower().endswith(tuple([".f", ".f90", ".c", ".cpp", ".cxx"])):
l_depend.append(join(path_module.abs,f))
l_depend.append(join(path_module.abs, f))
l_src.append(f)
obj = '{0}.o'.format(os.path.splitext(f)[0])
l_obj.append(obj)
elif f == "EZFIO.cfg":
l_depend.append(join(path_module.abs, "ezfio_interface.irp.f"))
d = {"l_depend": l_depend,
"l_src": l_src,
"l_obj": l_obj,
"l_template": l_template}
d = {
"l_depend": l_depend,
"l_src": l_src,
"l_obj": l_obj,
"l_template": l_template
}
return d
@ -337,18 +359,20 @@ def get_file_dependency(d_info_module):
for key, values in get_l_file_for_module(module).iteritems():
if key in ["l_src"]:
values = [join(module.abs,o) for o in values]
values = [join(module.abs, o) for o in values]
if key in ["l_obj"]:
values = [join(module.abs,"IRPF90_temp",o) for o in values]
values = [join(module.abs, "IRPF90_temp", o) for o in values]
d_irp[module][key] = values
for children in l_children:
for key, values in get_l_file_for_module(children).iteritems():
if key in ["l_src"]:
values = [join(module.abs,children.rel,o) for o in values]
values = [join(module.abs, children.rel, o)
for o in values]
if key in ["l_obj"]:
values = [join(module.abs,"IRPF90_temp",children.rel,o) for o in values]
values = [join(module.abs, "IRPF90_temp", children.rel, o)
for o in values]
d_irp[module][key].extend(values)
@ -374,7 +398,7 @@ def ninja_irpf90_make_rule():
# c m d #
# ~#~#~ #
l_cmd = ["cd $module"] + l_flag + ["irpf90 $include_dir $IRPF90_FLAGS"]
l_cmd = ["cd $module_abs"] + l_flag + ["irpf90 $include_dir $IRPF90_FLAGS"]
# ~#~#~#~#~#~ #
# s t r i n g #
@ -383,7 +407,7 @@ def ninja_irpf90_make_rule():
l_string = ["pool irp_pool", " depth = 1", "", "rule build_irpf90.ninja",
" command = {0}".format(" ; ".join(l_cmd)),
" pool = irp_pool",
" description = Create the IRP_Tree for $module", ""]
" description = Running IRPF90 for $module_rel", ""]
return l_string
@ -426,7 +450,8 @@ def ninja_irpf90_make_build(path_module, l_needed_molule, d_irp):
l_string = [
"build {0}: build_irpf90.ninja {1}".format(str_creation, str_depend),
" module = {0}".format(path_module.abs),
" module_abs = {0}".format(path_module.abs),
" module_rel = {0}".format(path_module.rel),
" SRC = {0}".format(" ".join(l_src)),
" OBJ = {0}".format(" ".join(l_obj)),
" include_dir = {0}".format(" ".join(l_include_dir)), ""
@ -441,7 +466,7 @@ def ninja_readme_rule():
For not dealted the readme when ninja -t clean and the generator option
"""
l_string = ["rule build_readme",
" command = cd $module ; update_README.py",
" command = cd $module_abs ; update_README.py",
" generator = 1", ""]
return l_string
@ -456,7 +481,8 @@ def ninja_readme_build(path_module):
l_string = ["build {0}: build_readme {1}".format(path_readme,
path_irp_man),
" module = {0}".format(path_module.abs), ""]
" module_abs = {0}".format(path_module.abs),
" module_rel = {0}".format(path_module.rel), ""]
return l_string
@ -498,6 +524,9 @@ def get_dict_binaries(l_module, mode="production"):
Example : The module Full_CI can produce the binary SCF
so you dont need to compile at all the module Hartree-Fock
But you need to change the path acordingle
Full_CI/Hartree-Fock/SCF
"""
d_binaries = defaultdict(list)
@ -511,12 +540,28 @@ def get_dict_binaries(l_module, mode="production"):
if mode == "production":
dict_root = ModuleHandler.dict_root
dict_root_path = dict_module_genelogy_path(dict_root)
dict_root = module_instance.dict_root
dict_root_module_path = dict_module_genelogy_path(dict_root)
d_binaries_condensed = defaultdict(list)
for module in d_binaries:
d_binaries_condensed[dict_root_path[module]] += d_binaries[module]
root_module = dict_root_module_path[module]
if module == root_module:
d_binaries_condensed[root_module] += d_binaries[module]
else:
l_binaries = []
for binaries in d_binaries[module]:
p_abs = join(QP_ROOT_SRC, root_module.rel, module.rel,
binaries.rel)
p_rel = binaries.rel
p = Path(p_abs, p_rel)
l_binaries.append(p)
d_binaries_condensed[root_module] += l_binaries
d_binaries = d_binaries_condensed
@ -532,7 +577,7 @@ def ninja_binaries_rule():
# c m d #
# ~#~#~ #
l_cmd = ["cd $module", "ninja -C IRPF90_temp"]
l_cmd = ["cd $module_abs/IRPF90_temp", "ninja $out && touch $out"]
# ~#~#~#~#~#~ #
# s t r i n g #
@ -540,7 +585,9 @@ def ninja_binaries_rule():
l_string = ["rule build_binaries",
" command = {0}".format(" ; ".join(l_cmd)),
" description = Create all the binaries from $module", ""]
" pool = console",
" description = Create all the binaries from $module_rel",
""]
return l_string
@ -564,8 +611,25 @@ def ninja_binaries_build(path_module, l_children, d_binaries):
l_string = ["build {0}: build_binaries {1} {2}".format(" ".join(l_abs_bin),
EZFIO_LIB,
ninja_module_path),
" module = {0}".format(path_module.abs), ""]
" module_abs = {0}".format(path_module.abs),
" module_rel = {0}".format(path_module.rel), ""]
l_string += ["build module_{0}: phony {1}".format(path_module.rel,
" ".join(l_abs_bin)), ""]
return l_string
#
# |\/| _ _| | _
# | | (_) (_| |_| | (/_
#
def create_module_ninja():
"""
In a module create a build.ninja
"""
l_string = ["rule all:"]
return l_string
@ -581,13 +645,14 @@ def ninja_dot_tree_rule():
# c m d #
# ~#~#~ #
l_cmd = ["cd $module", "module_handler.py create_png"]
l_cmd = ["cd $module_abs", "module_handler.py create_png"]
l_string = ["rule build_dot_tree",
" command = {0}".format(" ; ".join(l_cmd)),
" generator = 1",
" description = Generate Png representtion of the Tree Dependancies of $module",
""]
l_string = [
"rule build_dot_tree", " command = {0}".format(" ; ".join(l_cmd)),
" generator = 1",
" description = Generate Png representtion of the Tree Dependencies of $module_rel",
""
]
return l_string
@ -596,18 +661,100 @@ def ninja_dot_tree_build(path_module):
path_tree = join(path_module.abs, "tree_dependency.png")
l_string = ["build {0}: build_dot_tree".format(path_tree),
" module = {0}".format(path_module.abs), ""]
" module_abs = {0}".format(path_module.abs),
" module_rel = {0}".format(path_module.rel), ""]
return l_string
#
# |\/| _ _| | _
# | | (_) (_| |_| | (/_
#
def create_build_ninja_module(path_module):
l_string = ["rule update_build_ninja_root",
" command = qp_create_ninja.py update", ""]
l_string += ["rule make_local_binaries",
" command = ninja -f {0} module_{1}".format(
ROOT_BUILD_NINJA, path_module.rel), " pool = console",
" description = Compile only {0}".format(path_module.rel),
""]
l_string += ["rule make_all_binaries",
" command = ninja -f {0}".format(ROOT_BUILD_NINJA),
" pool = console", " description = Compile all the module",
""]
l_string += ["rule make_clean", " command = clean_modules.sh",
" description = Cleaning module {0}".format(path_module.rel),
""]
l_string += ["build dummy_target: update_build_ninja_root", "",
"build all: make_all_binaries dummy_target", "",
"build local: make_local_binaries dummy_target",
"default local", "", "build clean: make_clean dummy_target",
""]
path_ninja_cur = join(path_module.abs, "build.ninja")
with open(path_ninja_cur, "w") as f:
f.write(header)
f.write("\n".join(l_string))
def create_build_ninja_global():
l_string = ["rule update_build_ninja_root",
" command = qp_create_ninja.py update", ""]
l_string += ["rule make_all_binaries",
" command = ninja -f {0}".format(ROOT_BUILD_NINJA),
" pool = console", " description = Compile all the module",
""]
l_string += ["rule make_clean",
" command = cd {0} ; clean_modules.sh *".format(QP_ROOT_SRC),
" description = Cleaning all modules", ""]
l_string += ["build dummy_target: update_build_ninja_root",
"",
"build all: make_all_binaries dummy_target",
"default all",
"",
"build clean: make_clean",
"", ]
path_ninja_cur = join(QP_ROOT, "build.ninja")
with open(path_ninja_cur, "w") as f:
f.write(header)
f.write("\n".join(l_string))
#
# |\/| _. o ._
# | | (_| | | |
#
if __name__ == "__main__":
arguments = docopt(__doc__)
pwd_config_file = arguments["CONFIG_FILE"]
pickle_path = os.path.join(QP_ROOT, "config", "qp_create_ninja.pickle")
if arguments["update"]:
try:
with open(pickle_path, 'rb') as handle:
arguments = pickle.load(handle)
except IOError:
print "You need to create first my friend"
sys.exit(1)
elif arguments["create"]:
arguments["<config_file>"] = os.path.realpath(arguments["<config_file>"])
with open(pickle_path, 'wb') as handle:
pickle.dump(arguments, handle)
pwd_config_file = arguments["<config_file>"]
# _
# |_ ._ _. ._ o _. |_ | _ _
@ -656,26 +803,32 @@ if __name__ == "__main__":
# G e n e a l o g y _ d i c t #
# ~#~#~#~#~#~#~#~#~#~#~#~#~#~ #
d_genealogy = ModuleHandler.dict_descendant
d_genealogy = module_instance.dict_descendant
d_genealogy_path = dict_module_genelogy_path(d_genealogy)
d_irp = get_file_dependency(d_genealogy_path)
l_module = d_genealogy_path.keys()
d_binaries_production = get_dict_binaries(l_module,
mode="production")
# ~#~#~#~#~#~#~#~#~#~#~#~#~ #
# M o d u l e _ t o _ i r p #
# ~#~#~#~#~#~#~#~#~#~#~#~#~ #
if arguments["--production"]:
l_module_to_irp = d_binaries_production.keys()
d_binaries = get_dict_binaries(l_module, mode="production")
l_module = d_binaries.keys()
elif arguments["--development"]:
l_module_to_irp = d_genealogy_path.keys()
for module_to_compile in l_module_to_irp:
d_binaries = get_dict_binaries(l_module, mode="development")
l_module = d_binaries.keys()
create_build_ninja_global()
for module_to_compile in l_module:
if arguments["--development"]:
create_build_ninja_module(module_to_compile)
# ~#~#~#~#~#~#~#~ #
# S y m l i n k #
@ -697,13 +850,9 @@ if __name__ == "__main__":
l_string += ninja_dot_tree_build(module_to_compile)
l_string += ninja_readme_build(module_to_compile)
# ~#~#~#~#~#~#~ #
# b i n a r y #
# ~#~#~#~#~#~#~ #
for module_to_compile in d_binaries_production.keys():
l_string += ninja_binaries_build(module_to_compile, l_children,
d_binaries_production)
d_binaries)
with open(join(QP_ROOT, "build.ninja"), "w+") as f:
with open(join(QP_ROOT, "config", "build.ninja"), "w+") as f:
f.write(header)
f.write("\n".join(l_string))

4
scripts/module/clean_modules.sh
View File

@ -13,11 +13,9 @@ source ${QP_ROOT}/scripts/qp_include.sh
function do_clean()
{
rm -rf -- \
IRPF90_temp IRPF90_man Makefile.depend \
IRPF90_temp IRPF90_man \
$(module_handler.py print_descendant) include \
ezfio_interface.irp.f irpf90.make irpf90_entities tags $(ls_exe) *.mod
touch -c EZFIO.cfg *.ezfio_config
}
if [[ -z $1 ]]

76
scripts/module/module_handler.py
View File

@ -19,42 +19,51 @@ Options:
import os
import sys
import os.path
from collections import namedtuple
try:
from docopt import docopt
from decorator import classproperty
except ImportError:
print "source .quantum_package.rc"
raise
# Canot cache for namedtuple are not hashable
def get_dict_child():
def get_dict_child(l_root_abs=None):
"""Loop over MODULE in QP_ROOT/src, open all the NEEDED_CHILDREN_MODULES
and create a dict[MODULE] = [sub module needed, ...]
"""
d_ref = dict()
qp_root = os.environ['QP_ROOT']
dir_ = os.path.join(qp_root, 'src')
if not l_root_abs:
qp_root = os.environ['QP_ROOT']
l_root_abs = [os.path.join(qp_root, 'src')]
for o in os.listdir(dir_):
for root_abs in l_root_abs:
for module_rel in os.listdir(root_abs):
try:
path_file = os.path.join(dir_, o, "NEEDED_CHILDREN_MODULES")
with open(path_file, "r") as f:
l_children = f.read().split()
except IOError:
pass
else:
d_ref[o] = l_children
module_abs = os.path.join(root_abs, module_rel)
try:
path_file = os.path.join(module_abs, "NEEDED_CHILDREN_MODULES")
with open(path_file, "r") as f:
l_children = f.read().split()
except IOError:
pass
else:
if module_rel not in d_ref:
d_ref[module_rel] = l_children
else:
print "Module {0} alredy defined"
print "Abort"
sys.exit(1)
return d_ref
def l_module_generalogy_rec(d_chidlren, l_module):
def get_l_module_descendant(d_child, l_module):
"""
From a list of module return the module and all of the genealogy
From a list of module return the module and descendant
"""
l = []
@ -62,7 +71,7 @@ def l_module_generalogy_rec(d_chidlren, l_module):
if module not in l:
l.append(module)
try:
l.extend(l_module_generalogy_rec(d_chidlren, d_chidlren[module]))
l.extend(get_l_module_descendant(d_child, d_child[module]))
except KeyError:
print >> sys.stderr, "`{0}` not submodule".format(module)
print >> sys.stderr, "Check the corresponding NEEDED_CHILDREN_MODULES"
@ -71,15 +80,16 @@ def l_module_generalogy_rec(d_chidlren, l_module):
return list(set(l))
class ModuleHandler:
class ModuleHandler():
dict_child = get_dict_child()
def __init__(self, l_root_abs=None):
self.dict_child = get_dict_child(l_root_abs)
@classproperty
@property
def l_module(self):
return self.dict_child.keys()
@classproperty
@property
def dict_parent(self):
"""
Get a dic of the first parent
@ -93,7 +103,7 @@ class ModuleHandler:
return d
@classproperty
@property
def dict_descendant(self):
"""
Get a dic of all the genealogy desc (children and all_children)
@ -103,12 +113,12 @@ class ModuleHandler:
d_child = self.dict_child
for module_name in d_child:
d[module_name] = l_module_generalogy_rec(d_child,
d[module_name] = get_l_module_descendant(d_child,
d_child[module_name])
return d
@classproperty
@property
def dict_root(self):
"""
Return a dict(module_name) = module_boss
@ -126,9 +136,8 @@ class ModuleHandler:
return dict_root
@classmethod
def l_descendant_unique(cls, l_module):
d_desc = cls.dict_descendant
def l_descendant_unique(self, l_module):
d_desc = self.dict_descendant
d = {}
for module in l_module:
@ -137,10 +146,9 @@ class ModuleHandler:
return d.keys()
@classmethod
def l_reduce_tree(cls, l_module):
def l_reduce_tree(self, l_module):
"""For a list of module in input return only the root"""
l_d_u = cls.l_descendant_unique(l_module)
l_d_u = self.l_descendant_unique(l_module)
l_module_reduce = []
for module in l_module:
if module not in l_d_u:
@ -148,8 +156,7 @@ class ModuleHandler:
return l_module_reduce
@classmethod
def create_png(cls, l_module):
def create_png(self, l_module):
"""Create the png of the dependency tree for a l_module"""
# Init
@ -170,7 +177,7 @@ class ModuleHandler:
# Init
graph = pydot.Dot(graph_type='digraph')
d_ref = cls.dict_child
d_ref = self.dict_child
# Create all the edge
for module in l_module:
@ -196,9 +203,10 @@ if __name__ == '__main__':
dir_ = os.path.dirname(path_file)
path_file = os.path.basename(dir_)
m = ModuleHandler()
if arguments['print_descendant']:
print " ".join(sorted(ModuleHandler.l_module))
print " ".join(sorted(m.l_module))
if arguments["create_png"]:
ModuleHandler.create_png([path_file])
m.create_png([path_file])

64
scripts/module/qp_install_module.py
View File

@ -1,12 +1,15 @@
#!/usr/bin/env python
# -*- coding: utf-8 -*-
"""
Usage: qp_install_module.py list
Usage: qp_install_module.py list [--installed|--avalaible-local|--avalaible-remote]
qp_install_module.py install -n <name>
qp_install_module.py create -n <name> [<children_module>...]
qp_install_module.py download -n <name> [<path_folder>...]
Options:
list: List all the module avalaible
create: Create a new module
create: Create a new module
"""
import sys
@ -14,7 +17,8 @@ import os
try:
from docopt import docopt
from module_handler import ModuleHandler
from module_handler import ModuleHandler, get_dict_child
from module_handler import get_l_module_descendant
from update_README import Doc_key, Needed_key
except ImportError:
print "source .quantum_package.rc"
@ -53,22 +57,32 @@ def save_new_module(path, l_child):
if __name__ == '__main__':
arguments = docopt(__doc__)
qp_root_src = os.path.join(os.environ['QP_ROOT'], "src")
qp_root_plugin = os.path.join(os.environ['QP_ROOT'], "plugins")
if arguments["list"]:
for module in ModuleHandler.l_module:
if arguments["--installed"]:
l_repository = [qp_root_src]
m_instance = ModuleHandler(l_repository)
for module in m_instance.l_module:
print module
elif arguments["create"]:
m_instance = ModuleHandler(l_repository)
l_children = arguments["<children_module>"]
qpackage_root = os.environ['QP_ROOT']
path = os.path.join(qpackage_root, "src", arguments["<name>"])
qp_root = os.environ['QP_ROOT']
path = os.path.join(qp_root_src, arguments["<name>"])
print "You will create the module:"
print path
for children in l_children:
if children not in ModuleHandler.dict_descendant:
if children not in m_instance.dict_descendant:
print "This module ({0}) is not a valide module.".format(children)
print "Run `list` flag for the list of module avalaible"
print "Aborting..."
@ -78,9 +92,41 @@ if __name__ == '__main__':
print l_children
print "You can use all the routine in this module"
print l_children + ModuleHandler.l_descendant_unique(l_children)
print l_children + m_instance.l_descendant_unique(l_children)
print "This can be reduce to:"
l_child_reduce = ModuleHandler.l_reduce_tree(l_children)
l_child_reduce = m_instance.l_reduce_tree(l_children)
print l_child_reduce
save_new_module(path, l_child_reduce)
elif arguments["download"]:
d_local = get_dict_child([qp_root_src])
d_remote = get_dict_child(arguments["<path_folder>"])
d_child = d_local.copy()
d_child.update(d_remote)
name = arguments["<name>"]
l_module_descendant = get_l_module_descendant(d_child, [name])
for module in l_module_descendant:
if module not in d_local:
print "you need to install", module
elif arguments["install"]:
d_local = get_dict_child([qp_root_src])
d_plugin = get_dict_child([qp_root_plugin])
d_child = d_local.copy()
d_child.update(d_plugin)
name = arguments["<name>"]
l_module_descendant = get_l_module_descendant(d_child, [name])
module_to_cp = [module for module in l_module_descendant if module not in d_local]
print "For ln -s by hand the module"
print module_to_cp

26
scripts/upgrade/upgrade_ezfio.sh
View File

@ -1,26 +0,0 @@
#!/bin/bash
#
# Upgrades the EZFIO library from the web.
# Tue Nov 4 00:53:13 CET 2014
if [[ -z ${QP_ROOT} ]]
then
print "The QP_ROOT environment variable is not set."
print "Please reload the quantum_package.rc file."
fi
cd -- ${QP_ROOT}
mv -- ${QP_ROOT}/EZFIO ${QP_ROOT}/EZFIO.old
${QP_ROOT}/scripts/install/install_ezfio.sh
if [[ $? -eq 0 ]]
then
rm -rf -- ${QP_ROOT}/EZFIO.old
echo "Successfully updated EZFIO"
else
rm -rf -- ${QP_ROOT}/EZFIO
mv -- ${QP_ROOT}/EZFIO.old ${QP_ROOT}/EZFIO
echo "Failed to update EZFIO"
fi

25
scripts/upgrade/upgrade_irpf90.sh
View File

@ -1,25 +0,0 @@
#!/bin/bash
#
# Upgrades IRPF90 from the web.
# Wed Mar 25 11:41:04 CET 2015
if [[ -z ${QP_ROOT} ]]
then
print "The QP_ROOT environment variable is not set."
print "Please reload the quantum_package.rc file."
fi
cd -- ${QP_ROOT}
mv -f -- ${QP_ROOT}/irpf90 ${QP_ROOT}/irpf90.old
${QP_ROOT}/scripts/install/install_irpf90.sh
if [[ $? -eq 0 ]]
then
rm -rf -- ${QP_ROOT}/irpf90.old
echo "Successfully updated IRPF90"
else
rm -rf -- ${QP_ROOT}/irpf90
mv -- ${QP_ROOT}/irpf90.old ${QP_ROOT}/irpf90
echo "Failed to update IRPF90"
fi

9
scripts/utility/decorator.py
View File

@ -15,12 +15,3 @@ def cache(func):
saved[args] = result
return result
return newfunc
class classproperty(object):
def __init__(self, fget):
self.fget = fget
def __get__(self, owner_self, owner_cls):
return self.fget(owner_cls)

400
setup_environment.py
View File

@ -1,400 +0,0 @@
#!/usr/bin/env python
# -*- coding: utf-8 -*-
import subprocess
import os
import sys
import pprint
from os.path import join
def finalize():
path = join(QP_ROOT, "quantum_package.rc")
print "For more info on compiling the code, read the COMPILE_RUN.md file."
print ""
print "You can check {0} and run:".format(path)
print ""
print " source {0}".format(path)
print " qp_create_ninja.py --production $QP_ROOT/config/ifort.cfg"
print " ninja"
print " make -C ocaml"
print ""
sys.exit()
# __ _
# /__ | _ |_ _. | o ._ _|_ _
# \_| |_ (_) |_) (_| | | | | | (_)
#
QP_ROOT = os.getcwd()
QP_ROOT_BIN = join(QP_ROOT, "bin")
QP_ROOT_INSTALL = join(QP_ROOT, "install")
os.environ["PATH"] = ":".join( [QP_ROOT_BIN,os.environ["PATH"] ] )
d_dependency = {
"ocaml": ["m4", "curl", "zlib", "patch", "gcc"],
"m4": ["make"],
"curl": ["make"],
"zlib": ["gcc", "make"],
"patch": ["make"],
"ezfio": ["irpf90"],
"irpf90": ["python"],
"docopt": ["python"],
"resultsFile": ["python"],
"emsl": ["python"],
"gcc": [],
"python": [],
"ninja": ["gcc", "python"],
"make": []
}
from collections import namedtuple
Info = namedtuple("Info", ["url", "description", "default_path"])
path_github = {"head": "http://github.com/", "tail": "archive/master.tar.gz"}
ocaml = Info(
url='http://raw.github.com/ocaml/opam/master/shell/opam_installer.sh',
description=' ocaml (it will take some time roughly 20min)',
default_path=join(QP_ROOT_BIN, "opam"))
m4 = Info(
url="http://ftp.gnu.org/gnu/m4/m4-latest.tar.gz",
description=" m4",
default_path=join(QP_ROOT_BIN, "m4"))
curl = Info(
url="http://qmcchem.ups-tlse.fr/files/scemama/curl-7.30.0.ermine.tar.bz2",
description=" curl",
default_path=join(QP_ROOT_BIN, "curl"))
zlib = Info(
url='http://zlib.net/zlib-1.2.8.tar.gz',
description=' zlib',
default_path=join(QP_ROOT_INSTALL, "zlib"))
path = Info(
url='ftp://ftp.gnu.org/gnu/patch/patch-2.7.5.tar.gz',
description=' path',
default_path=join(QP_ROOT_BIN, "patch"))
irpf90 = Info(
url='{head}/scemama/irpf90/archive/v1.6.6.tar.gz'.format(**path_github),
description=' irpf90',
default_path=join(QP_ROOT_BIN, "irpf90"))
docopt = Info(
url='{head}/docopt/docopt/{tail}'.format(**path_github),
description=' docop',
default_path=join(QP_ROOT_INSTALL, "docopt"))
resultsFile = Info(
url='{head}/LCPQ/resultsFile/{tail}'.format(**path_github),
description=' resultsFile',
default_path=join(QP_ROOT_INSTALL, "resultsFile"))
ninja = Info(
url='{head}/martine/ninja/{tail}'.format(**path_github),
description=' nina',
default_path=join(QP_ROOT_BIN, "ninja"))
emsl = Info(
url='{head}/LCPQ/EMSL_Basis_Set_Exchange_Local/{tail}'.format(**
path_github),
description=' emsl',
default_path=join(QP_ROOT_INSTALL, "emsl"))
ezfio = Info(
url='{head}/LCPQ/EZFIO/{tail}'.format(**path_github),
description=' EZFIO',
default_path=join(QP_ROOT_INSTALL, "EZFIO"))
d_info = dict()
for m in ["ocaml", "m4", "curl", "zlib", "path", "irpf90", "docopt",
"resultsFile", "ninja", "emsl", "ezfio"]:
exec ("d_info['{0}']={0}".format(m))
l_need = []
# _
# |_ ._ _ _|_ o _ ._
# | |_| | | (_ |_ | (_) | |
#
def check_output(*popenargs, **kwargs):
"""Run command with arguments and return its output as a byte string.
Backported from Python 2.7 as it's implemented as pure python on stdlib.
>>> check_output(['/usr/bin/python', '--version'])
Python 2.6.2
"""
process = subprocess.Popen(stdout=subprocess.PIPE, *popenargs, **kwargs)
output, unused_err = process.communicate()
retcode = process.poll()
if retcode:
cmd = kwargs.get("args")
if cmd is None:
cmd = popenargs[0]
error = subprocess.CalledProcessError(retcode, cmd)
error.output = output
raise error
return output
def check_python():
req_version = (2, 6)
cur_version = sys.version_info
# Check python
if cur_version >= req_version:
l_installed["python"] = ""
else:
print "To old version (need >2.5). Abort"
sys.exit(1)
def check_availabiliy(binary):
if binary == "python":
check_python()
try:
return check_output(["which", binary])
except subprocess.CalledProcessError:
default_path = d_info[binary].default_path
if os.path.exists(default_path):
return default_path
else:
return 0
def splitext(path):
for ext in ['.tar.gz', '.tar.bz2']:
if path.endswith(ext):
return path[:-len(ext)], path[-len(ext):]
return os.path.splitext(path)
l_installed = dict()
print """
_
/ |_ _ _ | o ._ _
\_ | | (/_ (_ |< | | | (_|
_|
"""
# Check all the other
length = max( [ len(i) for i in d_dependency ] )
fmt = "%"+str(length)+"s"
for i in d_dependency.keys():
print "Checking if %s is avalaible..."%( i.center(length) ),
r = check_availabiliy(i)
if r:
print "[ OK ]"
l_installed[i] = r.strip()
else:
print "Will compile it"
l_need.append(i)
# Expend the need_stuff for all the genealogy
d_need_genealogy = dict()
for need in l_need:
d_need_genealogy[need] = None
for childen in d_dependency[need]:
if childen not in l_installed:
d_need_genealogy[childen] = None
l_need_genealogy = d_need_genealogy.keys()
print """
__
(_ ._ _ ._ _ _. ._
__) |_| | | | | | | (_| | \/
/
"""
print "You have already installed :"
def f( (a1,a2), (key,value) ):
return tuple(max(x,len(y)) for (x,y) in [(a1,key), (a2,value)] )
fmt_tuple =reduce(f, l_installed.iteritems(), (0,0))
for k,v in l_installed.iteritems():
fmt = "{0:<%d} : {1:<%d}"%fmt_tuple
print fmt.format( k, v )
print """
___
| ._ _ _|_ _. | | _. _|_ o _ ._
_|_ | | _> |_ (_| | | (_| |_ | (_) | |
"""
if l_need_genealogy:
print "You need to install:"
pprint.pprint(l_need_genealogy)
else:
print "Nothing to do."
finalize()
if "ninja" in l_need_genealogy:
print """
# ~#~#~#~#~#~#~#~#~#~#~#~#~ #
# I n s t a l l _ n i n j a #
# ~#~#~#~#~#~#~#~#~#~#~#~#~ #
"""
url = d_info["ninja"].url
extension = splitext(url)[1]
path_archive = "Downloads/{0}{1}".format("ninja", extension)
l_cmd = ["cd install &&",
"wget {0} -O {1} -o /dev/null &&".format(url, path_archive),
"./scripts/install_ninja.sh 2> /dev/null &&", "cd -"]
check_output(" ".join(l_cmd), shell=True)
print "Done"
l_need_genealogy.remove("ninja")
print """
# ~#~#~#~#~#~#~#~#~#~#~#~#~#~ #
# C r e a t i n g _ n i n j a #
# ~#~#~#~#~#~#~#~#~#~#~#~#~#~ #
"""
def create_rule():
l_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",
" description = Installing ${descr}", ""
]
return l_rules
l_string = create_rule()
l_build = []
for need in l_need_genealogy:
if need == "ocaml":
continue
url = d_info[need].url
extension = splitext(url)[1]
archive_path = "Downloads/{0}{1}".format(need, extension)
descr = d_info[need].description
# Build to dowload
l_build += ["build {0}: download".format(archive_path),
" url = {0}".format(url),
" descr = {0}".format(descr), ""]
# Build to install
l_dependancy = [d_info[i].default_path for i in d_dependency[need] if i in l_need_genealogy]
l_build += ["build {0}: install {1} {2}".format(d_info[need].default_path,
archive_path,
" ".join(l_dependancy)),
" target = {0}".format(need),
" descr = {0}".format(descr), ""]
l_string += l_build
path = join(QP_ROOT_INSTALL, "build.ninja")
with open(path, "w+") as f:
f.write("\n".join(l_string))
print "Done"
print "You can check {0}".format(path)
print """
# ~#~#~#~#~#~#~#~#~ #
# R u n _ n i n j a #
# ~#~#~#~#~#~#~#~#~ #
"""
if [i for i in l_need_genealogy if i not in "ocaml"]:
subprocess.check_call("ninja -C install", shell=True)
print "Done"
if "ocaml" in l_need_genealogy:
print """
# ~#~#~#~#~#~#~#~#~#~#~#~#~ #
# I n s t a l l _ o c a m l #
# ~#~#~#~#~#~#~#~#~#~#~#~#~ #
"""
url = d_info["ocaml"].url
extension = splitext(url)[1]
path_archive = "Downloads/{0}{1}".format("ocaml", extension)
l_cmd = ["cd install &&",
"wget {0} -O {1} -o /dev/null &&".format(url, path_archive),
"./scripts/install_ocaml.sh"]
os.system(" ".join(l_cmd))
print "Done"
l_need_genealogy.remove("ocaml")
print """
# ~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~ #
# C r e a t e q u a n t u m _ p a c k a g e . r c
# ~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~ #
"""
python_path = [join(QP_ROOT, "scripts"), join(QP_ROOT, "install")]
l_python = [join(QP_ROOT, "scripts")]
for dir_ in python_path:
for folder in os.listdir(dir_):
path = join(dir_, folder)
if os.path.isdir(path):
l_python.append(path)
def find_path(bin_):
try:
locate = l_installed[bin_]
except KeyError:
locate = d_info[bin_].default_path
return locate
l_rc = [
'export QP_ROOT={0}'.format(QP_ROOT),
'export QP_EZFIO={0}'.format(find_path('ezfio')),
'export IRPF90={0}'.format(find_path("irpf90")),
'export NINJA={0}'.format(find_path("ninja")),
'export QP_PYTHON={0}'.format(":".join(l_python)),
"",
'export PYTHONPATH="${PYTHONPATH}":"${QP_PYTHON}"',
'export PATH="${PATH}":"${QP_PYTHON}":"${QP_ROOT}"/bin:"${QP_ROOT}"/ocaml',
'export LD_LIBRARY_PATH="${QP_ROOT}"/lib:"${LD_LIBRARY_PATH}"',
'export LIBRARY_PATH="${QP_ROOT}"/lib:"${LIBRARY_PATH}"', ""
'source ${HOME}/.opam/opam-init/init.sh > /dev/null 2> /dev/null || true',
""
]
path = join(QP_ROOT, "quantum_package.rc")
with open(path, "w+") as f:
f.write("\n".join(l_rc))
print "Done."
finalize()

4
src/Determinants/README.rst
View File

@ -589,7 +589,7 @@ Documentation
If true, The One body DM is calculated with ignoring the Double<->Doubles extra diag elements
`pouet <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/program_beginer_determinants.irp.f#L1>`_
`pouet <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/program_initial_determinants.irp.f#L1>`_
Undocumented
@ -783,7 +783,7 @@ Documentation
be set before calling this function.
`routine <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/program_beginer_determinants.irp.f#L7>`_
`routine <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/program_initial_determinants.irp.f#L7>`_
Undocumented

5
src/Hartree_Fock/EZFIO.cfg
View File

@ -20,3 +20,8 @@ default: Huckel
type: double precision
doc: Calculated HF energy
interface: output
[energy_sdfsdf]
type: double precision
doc: Calculated HF energy
interface: output