Change global variable

ocaml/.gitignore

@@ -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

scripts/compilation/qp_create_ninja.py

@@ -48,9 +48,7 @@ header = r"""#
 # \_| | (_) |_) (_| |   \/ (_| |  | (_| |_) | (/_ _>
 #
 
-QP_ROOT = os.environ['QP_ROOT']
+from qp_path import QP_ROOT, QP_SRC, QP_EZFIO
-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")
@@ -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)
+    return [real_join(QP_SRC, m) for m in listdir(QP_SRC)
-            if isfile(real_join(QP_ROOT_SRC, m, "EZFIO.cfg"))]
+            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",

scripts/ezfio_interface/ei_handler.py

@@ -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'],
+    name = "Input_{0}.ml".format(module_lower)
-                                           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 = QP_ROOT + "/scripts/ezfio_interface/qp_edit_template"
-    path = qpackage_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()))
 

scripts/utility/qp_path.py

@@ -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")