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Code Issues Releases Wiki Activity

Change global variable

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This commit is contained in:
Thomas Applencourt 2015-06-18 11:11:14 +02:00
parent 4708a2d93c
commit abbcb3195a
4 changed files with 44 additions and 53 deletions
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12
ocaml/.gitignore vendored
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@ -5,7 +5,6 @@ qptypes_generator.byte
_build
qp_basis_clean.native
qp_create_ezfio_from_xyz.native
qp_edit.native
qp_print.native
qp_run.native
qp_set_ddci.native
@ -33,17 +32,16 @@ test_molecule
test_point3d
qp_basis_clean
qp_create_ezfio_from_xyz
qp_edit
qp_print
qp_run
qp_set_ddci
qp_set_mo_class
Input_determinants.ml
Input_hartree_fock.ml
Input_integrals_bielec.ml
Input_perturbation.ml
Input_properties.ml
Input_pseudo.ml
Input_integrals_bielec.ml
Input_hartree_fock.ml
Input_perturbation.ml
Input_determinants.ml
Input_properties.ml
qp_edit.ml
qp_edit
qp_edit.native

28
scripts/compilation/qp_create_ninja.py
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@ -48,9 +48,7 @@ header = r"""#
# \_| | (_) |_) (_| | \/ (_| | | (_| |_) | (/_ _>
#
QP_ROOT = os.environ['QP_ROOT']
QP_ROOT_SRC = join(QP_ROOT, 'src')
QP_ROOT_EZFIO = join(QP_ROOT, 'install', 'EZFIO')
from qp_path import QP_ROOT, QP_SRC, QP_EZFIO
EZFIO_LIB = join(QP_ROOT, "lib", "libezfio.a")
ROOT_BUILD_NINJA = join(QP_ROOT, "config", "build.ninja")
@ -105,13 +103,13 @@ def dict_module_genelogy_path(d_module_genelogy):
"""
d = dict()
for module_rel, l_children_rel in d_module_genelogy.iteritems():
module_abs = real_join(QP_ROOT_SRC, module_rel)
module_abs = real_join(QP_SRC, module_rel)
p = Path(module_abs, module_rel)
try:
d[p] = Path(real_join(QP_ROOT_SRC, l_children_rel), l_children_rel)
d[p] = Path(real_join(QP_SRC, l_children_rel), l_children_rel)
except:
d[p] = [Path(real_join(QP_ROOT_SRC, children), children)
d[p] = [Path(real_join(QP_SRC, children), children)
for children in l_children_rel]
return d
@ -129,8 +127,8 @@ def get_l_module_with_ezfio_cfg():
from os import listdir
from os.path import isfile
return [real_join(QP_ROOT_SRC, m) for m in listdir(QP_ROOT_SRC)
if isfile(real_join(QP_ROOT_SRC, m, "EZFIO.cfg"))]
return [real_join(QP_SRC, m) for m in listdir(QP_SRC)
if isfile(real_join(QP_SRC, m, "EZFIO.cfg"))]
def get_l_ezfio_config():
@ -140,13 +138,13 @@ def get_l_ezfio_config():
l = []
cmd = "{0}/*/*.ezfio_config".format(QP_ROOT_SRC)
cmd = "{0}/*/*.ezfio_config".format(QP_SRC)
for path_in_module in glob.glob(cmd):
real_path = real_join(path_in_module)
name_lower = os.path.split(real_path)[1].lower()
path_in_ezfio = join(QP_ROOT_EZFIO, "config", name_lower)
path_in_ezfio = join(QP_EZFIO, "config", name_lower)
l.append(EZ_config_path(real_path, path_in_ezfio))
return l
@ -177,7 +175,7 @@ def get_children_of_ezfio_cfg(l_module_with_ezfio_cfg):
"""
From a module list of ezfio_cfg return all the stuff create by him
"""
config_folder = join(QP_ROOT_EZFIO, "config")
config_folder = join(QP_EZFIO, "config")
l_util = dict()
@ -254,7 +252,7 @@ def ninja_ezfio_rule():
for flag in ["FC", "FCFLAGS", "IRPF90"]]
install_lib_ezfio = join(QP_ROOT, 'install', 'EZFIO', "lib", "libezfio.a")
l_cmd = ["cd {0}".format(QP_ROOT_EZFIO)] + l_flag
l_cmd = ["cd {0}".format(QP_EZFIO)] + l_flag
l_cmd += ["ninja && ln -f {0} {1}".format(install_lib_ezfio, EZFIO_LIB)]
l_string = ["rule build_ezfio",
@ -288,7 +286,7 @@ def get_source_destination(path_module, l_needed_molule):
Return a list of Sym_link = namedtuple('Sym_link', ['source', 'destination'])
for a module
"""
return [Sym_link(m.abs, join(QP_ROOT_SRC, path_module.rel, m.rel))
return [Sym_link(m.abs, join(QP_SRC, path_module.rel, m.rel))
for m in l_needed_molule]
@ -560,7 +558,7 @@ def get_dict_binaries(l_module, mode="production"):
l_binaries = []
for binaries in d_binaries[module]:
p_abs = real_join(QP_ROOT_SRC, root_module.rel)
p_abs = real_join(QP_SRC, root_module.rel)
p_abs = join(p_abs, module.rel, binaries.rel)
p_rel = binaries.rel
p = Path(p_abs, p_rel)
@ -719,7 +717,7 @@ def create_build_ninja_global():
""]
l_string += ["rule make_clean",
" command = cd {0} ; clean_modules.sh *".format(QP_ROOT_SRC),
" command = cd {0} ; clean_modules.sh *".format(QP_SRC),
" description = Cleaning all modules", ""]
l_string += ["build dummy_target: update_build_ninja_root",

50
scripts/ezfio_interface/ei_handler.py
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@ -68,10 +68,12 @@ from collections import namedtuple
from decorator import cache
from os import listdir
from os.path import isdir, join, exists
from qp_path import QP_ROOT, QP_SRC, QP_OCAML, QP_EZFIO
Type = namedtuple('Type', 'fancy ocaml fortran')
@ -97,10 +99,6 @@ def get_type_dict():
For example fancy_type['Ndet'].fortran = interger
.ocaml = int
"""
# ~#~#~#~#~ #
# P i c l e #
# ~#~#~#~#~ #
qpackage_root = os.environ['QP_ROOT']
# ~#~#~#~ #
# I n i t #
@ -138,7 +136,8 @@ def get_type_dict():
"string": "character*32"}
# Read and parse qptype generate
src = qpackage_root + "/ocaml/qptypes_generator.ml"
src = join(QP_OCAML, "qptypes_generator.ml")
with open(src, "r") as f:
r = f.read()
@ -455,7 +454,7 @@ def save_ezfio_config(module_lower, str_ezfio_config):
"$QP_ROOT/EZFIO/{0}.ezfio_interface_config".format(module_lower)
"""
name = "{0}.ezfio_interface_config".format(module_lower)
path = os.path.join(os.environ['QP_EZFIO'], "config", name)
path = os.path.join(QP_EZFIO, "config", name)
with open(path, "w+") as f:
f.write(str_ezfio_config)
@ -473,7 +472,7 @@ def save_ezfio_default(module_lower, str_ezfio_default):
"""
root_ezfio_default = "{0}/data/ezfio_defaults/".format(
os.environ['QP_ROOT'])
QP_ROOT)
path = "{0}/{1}.ezfio_interface_default".format(root_ezfio_default,
module_lower)
with open(path, "w+") as f:
@ -501,7 +500,6 @@ def create_ocaml_input(dict_ezfio_cfg, module_lower):
if not l_ezfio_name:
raise ValueError
e_glob = EZFIO_ocaml(l_ezfio_name=l_ezfio_name,
l_type=l_type,
l_doc=l_doc)
@ -578,11 +576,12 @@ def create_ocaml_input(dict_ezfio_cfg, module_lower):
def save_ocaml_input(module_lower, str_ocaml_input):
"""
Write the str_ocaml_input in
$QP_ROOT/ocaml/Input_{0}.ml".format(module_lower)
qp_path.QP_OCAML/Input_{0}.ml".format(module_lower)
"""
path = "{0}/ocaml/Input_{1}.ml".format(os.environ['QP_ROOT'],
module_lower)
name = "Input_{0}.ml".format(module_lower)
path = join(QP_OCAML, name)
with open(path, "w+") as f:
f.write(str_ocaml_input)
@ -594,17 +593,11 @@ def get_l_module_with_auto_generate_ocaml_lower():
(NB `search` in all the ligne and `match` only in one)
"""
# ~#~#~#~ #
# I n i t #
# ~#~#~#~ #
mypath = "{0}/src".format(os.environ['QP_ROOT'])
# ~#~#~#~#~#~#~#~ #
# L _ f o l d e r #
# ~#~#~#~#~#~#~#~ #
l_folder = [f for f in listdir(mypath) if isdir(join(mypath, f))]
l_folder = [f for f in listdir(QP_SRC) if isdir(join(QP_SRC, f))]
# ~#~#~#~#~#~#~#~#~#~#~#~#~#~ #
# L _ m o d u l e _ l o w e r #
@ -615,7 +608,7 @@ def get_l_module_with_auto_generate_ocaml_lower():
p = re.compile(ur'interface:\s+input')
for f in l_folder:
path = "{0}/{1}/EZFIO.cfg".format(mypath, f)
path = "{0}/{1}/EZFIO.cfg".format(QP_SRC, f)
if exists(path):
with open(path, 'r') as file_:
if p.search(file_.read()):
@ -639,8 +632,7 @@ def create_ocaml_input_global(l_module_with_auto_generate_ocaml_lower):
from ezfio_generate_ocaml import EZFIO_ocaml
qpackage_root = os.environ['QP_ROOT']
path = qpackage_root + "/scripts/ezfio_interface/qp_edit_template"
path = QP_ROOT + "/scripts/ezfio_interface/qp_edit_template"
with open(path, "r") as f:
template_raw = f.read()
@ -661,10 +653,11 @@ def create_ocaml_input_global(l_module_with_auto_generate_ocaml_lower):
def save_ocaml_input_auto(str_ocaml_input_global):
"""
Write the str_ocaml_input in
$QP_ROOT/ocaml/Input_auto_generated.ml
qp_path.QP_OCAML/Input_auto_generated.ml
"""
path = "{0}/ocaml/Input_auto_generated.ml".format(os.environ['QP_ROOT'])
name = "Input_auto_generated.ml"
path = join(QP_OCAML, name)
with open(path, "w+") as f:
f.write(str_ocaml_input_global)
@ -673,10 +666,11 @@ def save_ocaml_input_auto(str_ocaml_input_global):
def save_ocaml_qp_edit(str_ocaml_qp_edit):
"""
Write the str_ocaml_qp_edit in
$QP_ROOT/ocaml/qp_edit.ml
qp_path.QP_OCAML/qp_edit.ml
"""
path = "{0}/ocaml/qp_edit.ml".format(os.environ['QP_ROOT'])
name = "qp_edit.ml"
path = join(QP_OCAML, name)
with open(path, "w+") as f:
f.write(str_ocaml_qp_edit)
@ -771,14 +765,12 @@ if __name__ == "__main__":
# G e t _ l _ d i c t _ e z f i o _ c f g #
# ~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~# #
qpackage_root_src = join(os.environ['QP_ROOT'], "src")
l_module_with_ezfio = []
Module = namedtuple('Module', 'path lower')
for f in l_module:
path = join(qpackage_root_src, f, "EZFIO.cfg")
path = join(QP_SRC, f, "EZFIO.cfg")
if exists(path):
l_module_with_ezfio.append(Module(path, f.lower()))

7
scripts/utility/qp_path.py
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@ -2,11 +2,14 @@
# -*- coding: utf-8 -*-
import os
import sys
try:
qp_root = os.environ['QP_ROOT']
QP_ROOT = os.environ['QP_ROOT']
except:
print "source quantum_package.rc"
sys.exit(1)
else:
qp_root_src = os.path.join(qp_root, "src")
QP_SRC = os.path.join(QP_ROOT, "src")
QP_EZFIO = os.path.join(QP_ROOT, "install", "EZFIO")
QP_OCAML = os.path.join(QP_ROOT, "ocaml")