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https://github.com/LCPQ/quantum_package
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Change global variable
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12
ocaml/.gitignore
vendored
12
ocaml/.gitignore
vendored
@ -5,7 +5,6 @@ qptypes_generator.byte
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_build
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qp_basis_clean.native
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qp_create_ezfio_from_xyz.native
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qp_edit.native
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qp_print.native
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qp_run.native
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qp_set_ddci.native
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@ -33,17 +32,16 @@ test_molecule
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test_point3d
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qp_basis_clean
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qp_create_ezfio_from_xyz
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qp_edit
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qp_print
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qp_run
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qp_set_ddci
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qp_set_mo_class
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Input_determinants.ml
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Input_hartree_fock.ml
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Input_integrals_bielec.ml
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Input_perturbation.ml
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Input_properties.ml
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Input_pseudo.ml
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Input_integrals_bielec.ml
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Input_hartree_fock.ml
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Input_perturbation.ml
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Input_determinants.ml
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Input_properties.ml
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qp_edit.ml
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qp_edit
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qp_edit.native
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@ -48,9 +48,7 @@ header = r"""#
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# \_| | (_) |_) (_| | \/ (_| | | (_| |_) | (/_ _>
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#
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QP_ROOT = os.environ['QP_ROOT']
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QP_ROOT_SRC = join(QP_ROOT, 'src')
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QP_ROOT_EZFIO = join(QP_ROOT, 'install', 'EZFIO')
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from qp_path import QP_ROOT, QP_SRC, QP_EZFIO
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EZFIO_LIB = join(QP_ROOT, "lib", "libezfio.a")
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ROOT_BUILD_NINJA = join(QP_ROOT, "config", "build.ninja")
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@ -105,13 +103,13 @@ def dict_module_genelogy_path(d_module_genelogy):
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"""
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d = dict()
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for module_rel, l_children_rel in d_module_genelogy.iteritems():
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module_abs = real_join(QP_ROOT_SRC, module_rel)
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module_abs = real_join(QP_SRC, module_rel)
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p = Path(module_abs, module_rel)
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try:
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d[p] = Path(real_join(QP_ROOT_SRC, l_children_rel), l_children_rel)
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d[p] = Path(real_join(QP_SRC, l_children_rel), l_children_rel)
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except:
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d[p] = [Path(real_join(QP_ROOT_SRC, children), children)
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d[p] = [Path(real_join(QP_SRC, children), children)
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for children in l_children_rel]
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return d
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@ -129,8 +127,8 @@ def get_l_module_with_ezfio_cfg():
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from os import listdir
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from os.path import isfile
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return [real_join(QP_ROOT_SRC, m) for m in listdir(QP_ROOT_SRC)
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if isfile(real_join(QP_ROOT_SRC, m, "EZFIO.cfg"))]
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return [real_join(QP_SRC, m) for m in listdir(QP_SRC)
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if isfile(real_join(QP_SRC, m, "EZFIO.cfg"))]
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def get_l_ezfio_config():
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@ -140,13 +138,13 @@ def get_l_ezfio_config():
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l = []
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cmd = "{0}/*/*.ezfio_config".format(QP_ROOT_SRC)
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cmd = "{0}/*/*.ezfio_config".format(QP_SRC)
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for path_in_module in glob.glob(cmd):
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real_path = real_join(path_in_module)
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name_lower = os.path.split(real_path)[1].lower()
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path_in_ezfio = join(QP_ROOT_EZFIO, "config", name_lower)
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path_in_ezfio = join(QP_EZFIO, "config", name_lower)
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l.append(EZ_config_path(real_path, path_in_ezfio))
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return l
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@ -177,7 +175,7 @@ def get_children_of_ezfio_cfg(l_module_with_ezfio_cfg):
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"""
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From a module list of ezfio_cfg return all the stuff create by him
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"""
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config_folder = join(QP_ROOT_EZFIO, "config")
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config_folder = join(QP_EZFIO, "config")
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l_util = dict()
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@ -254,7 +252,7 @@ def ninja_ezfio_rule():
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for flag in ["FC", "FCFLAGS", "IRPF90"]]
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install_lib_ezfio = join(QP_ROOT, 'install', 'EZFIO', "lib", "libezfio.a")
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l_cmd = ["cd {0}".format(QP_ROOT_EZFIO)] + l_flag
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l_cmd = ["cd {0}".format(QP_EZFIO)] + l_flag
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l_cmd += ["ninja && ln -f {0} {1}".format(install_lib_ezfio, EZFIO_LIB)]
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l_string = ["rule build_ezfio",
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@ -288,7 +286,7 @@ def get_source_destination(path_module, l_needed_molule):
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Return a list of Sym_link = namedtuple('Sym_link', ['source', 'destination'])
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for a module
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"""
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return [Sym_link(m.abs, join(QP_ROOT_SRC, path_module.rel, m.rel))
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return [Sym_link(m.abs, join(QP_SRC, path_module.rel, m.rel))
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for m in l_needed_molule]
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@ -560,7 +558,7 @@ def get_dict_binaries(l_module, mode="production"):
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l_binaries = []
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for binaries in d_binaries[module]:
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p_abs = real_join(QP_ROOT_SRC, root_module.rel)
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p_abs = real_join(QP_SRC, root_module.rel)
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p_abs = join(p_abs, module.rel, binaries.rel)
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p_rel = binaries.rel
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p = Path(p_abs, p_rel)
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@ -719,7 +717,7 @@ def create_build_ninja_global():
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""]
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l_string += ["rule make_clean",
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" command = cd {0} ; clean_modules.sh *".format(QP_ROOT_SRC),
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" command = cd {0} ; clean_modules.sh *".format(QP_SRC),
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" description = Cleaning all modules", ""]
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l_string += ["build dummy_target: update_build_ninja_root",
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@ -68,10 +68,12 @@ from collections import namedtuple
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from decorator import cache
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from os import listdir
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from os.path import isdir, join, exists
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from qp_path import QP_ROOT, QP_SRC, QP_OCAML, QP_EZFIO
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Type = namedtuple('Type', 'fancy ocaml fortran')
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@ -97,10 +99,6 @@ def get_type_dict():
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For example fancy_type['Ndet'].fortran = interger
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.ocaml = int
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"""
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# ~#~#~#~#~ #
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# P i c l e #
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# ~#~#~#~#~ #
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qpackage_root = os.environ['QP_ROOT']
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# ~#~#~#~ #
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# I n i t #
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@ -138,7 +136,8 @@ def get_type_dict():
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"string": "character*32"}
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# Read and parse qptype generate
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src = qpackage_root + "/ocaml/qptypes_generator.ml"
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src = join(QP_OCAML, "qptypes_generator.ml")
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with open(src, "r") as f:
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r = f.read()
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@ -455,7 +454,7 @@ def save_ezfio_config(module_lower, str_ezfio_config):
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"$QP_ROOT/EZFIO/{0}.ezfio_interface_config".format(module_lower)
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"""
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name = "{0}.ezfio_interface_config".format(module_lower)
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path = os.path.join(os.environ['QP_EZFIO'], "config", name)
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path = os.path.join(QP_EZFIO, "config", name)
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with open(path, "w+") as f:
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f.write(str_ezfio_config)
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@ -473,7 +472,7 @@ def save_ezfio_default(module_lower, str_ezfio_default):
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"""
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root_ezfio_default = "{0}/data/ezfio_defaults/".format(
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os.environ['QP_ROOT'])
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QP_ROOT)
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path = "{0}/{1}.ezfio_interface_default".format(root_ezfio_default,
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module_lower)
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with open(path, "w+") as f:
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@ -501,7 +500,6 @@ def create_ocaml_input(dict_ezfio_cfg, module_lower):
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if not l_ezfio_name:
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raise ValueError
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e_glob = EZFIO_ocaml(l_ezfio_name=l_ezfio_name,
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l_type=l_type,
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l_doc=l_doc)
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@ -578,11 +576,12 @@ def create_ocaml_input(dict_ezfio_cfg, module_lower):
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def save_ocaml_input(module_lower, str_ocaml_input):
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"""
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Write the str_ocaml_input in
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$QP_ROOT/ocaml/Input_{0}.ml".format(module_lower)
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qp_path.QP_OCAML/Input_{0}.ml".format(module_lower)
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"""
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path = "{0}/ocaml/Input_{1}.ml".format(os.environ['QP_ROOT'],
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module_lower)
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name = "Input_{0}.ml".format(module_lower)
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path = join(QP_OCAML, name)
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with open(path, "w+") as f:
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f.write(str_ocaml_input)
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@ -594,17 +593,11 @@ def get_l_module_with_auto_generate_ocaml_lower():
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(NB `search` in all the ligne and `match` only in one)
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"""
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# ~#~#~#~ #
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# I n i t #
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# ~#~#~#~ #
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mypath = "{0}/src".format(os.environ['QP_ROOT'])
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# ~#~#~#~#~#~#~#~ #
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# L _ f o l d e r #
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# ~#~#~#~#~#~#~#~ #
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l_folder = [f for f in listdir(mypath) if isdir(join(mypath, f))]
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l_folder = [f for f in listdir(QP_SRC) if isdir(join(QP_SRC, f))]
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# ~#~#~#~#~#~#~#~#~#~#~#~#~#~ #
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# L _ m o d u l e _ l o w e r #
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@ -615,7 +608,7 @@ def get_l_module_with_auto_generate_ocaml_lower():
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p = re.compile(ur'interface:\s+input')
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for f in l_folder:
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path = "{0}/{1}/EZFIO.cfg".format(mypath, f)
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path = "{0}/{1}/EZFIO.cfg".format(QP_SRC, f)
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if exists(path):
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with open(path, 'r') as file_:
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if p.search(file_.read()):
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@ -639,8 +632,7 @@ def create_ocaml_input_global(l_module_with_auto_generate_ocaml_lower):
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from ezfio_generate_ocaml import EZFIO_ocaml
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qpackage_root = os.environ['QP_ROOT']
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path = qpackage_root + "/scripts/ezfio_interface/qp_edit_template"
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path = QP_ROOT + "/scripts/ezfio_interface/qp_edit_template"
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with open(path, "r") as f:
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template_raw = f.read()
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@ -661,10 +653,11 @@ def create_ocaml_input_global(l_module_with_auto_generate_ocaml_lower):
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def save_ocaml_input_auto(str_ocaml_input_global):
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"""
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Write the str_ocaml_input in
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$QP_ROOT/ocaml/Input_auto_generated.ml
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qp_path.QP_OCAML/Input_auto_generated.ml
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"""
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path = "{0}/ocaml/Input_auto_generated.ml".format(os.environ['QP_ROOT'])
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name = "Input_auto_generated.ml"
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path = join(QP_OCAML, name)
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with open(path, "w+") as f:
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f.write(str_ocaml_input_global)
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@ -673,10 +666,11 @@ def save_ocaml_input_auto(str_ocaml_input_global):
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def save_ocaml_qp_edit(str_ocaml_qp_edit):
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"""
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Write the str_ocaml_qp_edit in
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$QP_ROOT/ocaml/qp_edit.ml
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qp_path.QP_OCAML/qp_edit.ml
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"""
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path = "{0}/ocaml/qp_edit.ml".format(os.environ['QP_ROOT'])
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name = "qp_edit.ml"
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path = join(QP_OCAML, name)
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with open(path, "w+") as f:
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f.write(str_ocaml_qp_edit)
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@ -771,14 +765,12 @@ if __name__ == "__main__":
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# G e t _ l _ d i c t _ e z f i o _ c f g #
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# ~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~# #
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qpackage_root_src = join(os.environ['QP_ROOT'], "src")
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l_module_with_ezfio = []
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Module = namedtuple('Module', 'path lower')
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for f in l_module:
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path = join(qpackage_root_src, f, "EZFIO.cfg")
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path = join(QP_SRC, f, "EZFIO.cfg")
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if exists(path):
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l_module_with_ezfio.append(Module(path, f.lower()))
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@ -2,11 +2,14 @@
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# -*- coding: utf-8 -*-
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import os
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import sys
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try:
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qp_root = os.environ['QP_ROOT']
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QP_ROOT = os.environ['QP_ROOT']
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except:
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print "source quantum_package.rc"
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sys.exit(1)
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else:
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qp_root_src = os.path.join(qp_root, "src")
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QP_SRC = os.path.join(QP_ROOT, "src")
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QP_EZFIO = os.path.join(QP_ROOT, "install", "EZFIO")
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QP_OCAML = os.path.join(QP_ROOT, "ocaml")
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