Merge pull request #38 from TApplencourt/master

Change in EZFIO.cfg

INSTALL.md

@@ -3,24 +3,27 @@
 ## Requirements
 
 * curl
-* wget
 * m4
 * GNU make
-* Intel Fortran compiler
+* Fortran compiler (ifort or gfortran)
-* Python
+* Python 2.7 or new
 * Bash
 
 
-By default, the Ocaml compiler will be installed in `$HOME/ocamlbrew`.
+## Installing <<Normaly>>
-To install it somewhere else, set the `$OCAMLBREW_BASE` environment
-variable to the required destination, for example:
 
-    export OCAMLBREW_BASE=/usr/local/ocamlbrew
+1) Run `./setup_environment.sh`
+    It will doawnload and install all the requirement
+    (Installing OCaml will take somme time 20min)
 
-For more info about the Ocaml installation, check the ocamlbrew
+2) `source /home/razoa/quantum_package/quantum_package.rc`
-website : https://github.com/hcarty/ocamlbrew
+    It containt all the environement variable neeeded by the quantum package
 
+3) Create the Makefile.config who containt all the flag needed by the compilator.
+    (`cp ./src/Makefile.config.gfortran  ./src/Makefile.config`)
 
+4) make build
+    It will compile all the fortran
 
 ## Installing behind a firewall
 

scripts/ezfio_interface.py

@@ -32,8 +32,6 @@ from collections import defaultdict
 from collections import namedtuple
 
 Type = namedtuple('Type', 'ocaml fortran')
-def bool_convertor(b):
-  return ( b.lower() in [ "true", ".true." ] )
 
 
 def get_type_dict():
@@ -62,13 +60,13 @@ def get_type_dict():
     # ~#~#~#~#~#~#~#~ #
 
     fancy_type['integer'] = Type("int", "integer")
-    fancy_type['int'    ] = Type("int", "integer")
+    fancy_type['int'] = Type("int", "integer")
 
-    fancy_type['float'           ] = Type("float", "double precision")
+    fancy_type['float'] = Type("float", "double precision")
     fancy_type['double precision'] = Type("float", "double precision")
 
     fancy_type['logical'] = Type("bool", "logical")
-    fancy_type['bool'   ] = Type("bool", "logical")
+    fancy_type['bool'] = Type("bool", "logical")
 
     # ~#~#~#~#~#~#~#~ #
     # q p _ t y p e s #
@@ -92,18 +90,39 @@ def get_type_dict():
 type_dict = get_type_dict()
 
 
-def get_dict_config_file(config_file_path,folder):
+def get_dict_config_file(config_file_path, module_lower):
     """
-    Read a ezfio.cfg
+    Input:
-    Return a dict d[provider_name] = {type, default, ezfio_name,ezfio_dir,doc}
+        config_file_path is the config file path
+            (for example FULL_PATH/EZFIO.cfg)
+        module_lower is the MODULE name lowered
+            (Ex fullci)
+
+    Return a dict d[provider_name] = {type,
+                                      doc,
+                                      ezfio_name,
+                                      ezfio_dir,
+                                      interface,
+                                      default}
+
+    Type       : Is a fancy_type named typle who containt fortran and ocaml type
+    doc        : Is the doc
+    ezfio_name : Will be the name of the file
+    ezfio_dir  : Will be the folder who containt the ezfio_name
+        * /ezfio_dir/ezfio_name
+        * equal to MODULE_lower name for the moment.
+    interface  : The provider is a imput or a output
+    if is a output:
+        default    : The default value
+
     """
     # ~#~#~#~ #
     # I n i t #
     # ~#~#~#~ #
 
     d = defaultdict(dict)
-    list_option_required = ["default", "doc"]
+    l_info_required = ["doc", "interface"]
-    list_option          = ["ezfio_name", "output"]
+    l_info_optional = ["ezfio_name"]
 
     # ~#~#~#~#~#~#~#~#~#~#~ #
     # L o a d _ C o n f i g #
@@ -116,43 +135,63 @@ def get_dict_config_file(config_file_path,folder):
     # F i l l _ d i c t #
     # ~#~#~#~#~#~#~#~#~ #
 
-    provider_names = config_file.sections()
+    def error(o, p, c):
-    for p in provider_names:
+        "o option ; p provider_name ;c config_file_path"
-        provider_name = p.lower()
+        print "You need a {0} for {1} in {2}".format(o, p, c)
-        default_d = {"ezfio_name": provider_name, "output": "false" }
+
+    for section in config_file.sections():
+        # pvd = provider
+        pvd = section.lower()
+
+        # Create the dictionary who containt the value per default
+        d_default = {"ezfio_name": pvd}
+
+        # Set the ezfio_dir
+        d[pvd]["ezfio_dir"] = module_lower
+
         # Check if type if avalaible
-        type_ = config_file.get(p, "type")
+        type_ = config_file.get(section, "type")
         if type_ not in type_dict:
             print "{0} not avalaible. Choose in:".format(type_)
             print ", ".join([i for i in type_dict])
             sys.exit(1)
         else:
-            d[provider_name]["type"] = type_dict[type_]
+            d[pvd]["type"] = type_dict[type_]
 
-        # Fill the dict with allother the information
+        # Fill the dict with REQUIRED information
-        for k in list_option_required:
+        for option in l_info_required:
             try:
-                d[provider_name][k] = config_file.get(p, k)
+                d[pvd][option] = config_file.get(section, option)
             except ConfigParser.NoOptionError:
-                print "You need a {0} for {1} in {2}".format(k,
+                error(option, pvd, config_file_path)
-                                                             provider_name,
+                sys.exit(1)
-                                                             config_file_path)
-        d[provider_name]["ezfio_dir"] = folder
-        for k in list_option:
-            try:
-                d[provider_name][k] = config_file.get(p, k).lower()
-            except ConfigParser.NoOptionError:
-                d[provider_name][k] = default_d[k]
 
-        # Convert string to bool
+        # Fill the dict with OPTIONAL information
-        d[provider_name]["output"] = bool_convertor(d[provider_name]["output"])
+        for option in l_info_optional:
+            try:
+                d[pvd][option] = config_file.get(section, option).lower()
+            except ConfigParser.NoOptionError:
+                d[pvd][option] = d_default[option]
+
+        # If interface is output we need a default value information
+        if d[pvd]["interface"] == "output":
+            try:
+                d[pvd]["default"] = config_file.get(section, "default")
+            except ConfigParser.NoOptionError:
+                error("default", pvd, config_file_path)
+                sys.exit(1)
 
     return dict(d)
 
 
 def create_ezfio_provider(dict_ezfio_cfg):
     """
-    From dict d[provider_name] = {type, default, ezfio_name,ezfio_dir,doc}
+    From dict d[provider_name] = {type,
+                                  doc,
+                                  ezfio_name,
+                                  ezfio_dir,
+                                  interface,
+                                  default}
     create the a list who containt all the code for the provider
     return [code, ...]
     """
@@ -162,14 +201,14 @@ def create_ezfio_provider(dict_ezfio_cfg):
 
     ez_p = EZFIO_Provider()
     for provider_name, dict_info in dict_ezfio_cfg.iteritems():
-        if not dict_info["output"]:
+        if "default" in dict_info:
             ez_p.set_type(dict_info['type'].fortran)
             ez_p.set_name(provider_name)
             ez_p.set_doc(dict_info['doc'])
             ez_p.set_ezfio_dir(dict_info['ezfio_dir'])
             ez_p.set_ezfio_name(dict_info['ezfio_name'])
             ez_p.set_default(dict_info['default'])
-     
+
             ez_p.set_output("output_%s" % dict_info['ezfio_dir'])
             dict_code_provider[provider_name] = str(ez_p)
 
@@ -178,8 +217,7 @@ def create_ezfio_provider(dict_ezfio_cfg):
 
 def save_ezfio_provider(path_head, dict_code_provider):
     """
-    Write in "ezfio_interface.irp.f" the
+    Write in path_head/"ezfio_interface.irp.f" the value of dict_code_provider
-    value of dict_code_provider
     """
 
     path = "{0}/ezfio_interface.irp.f".format(path_head)
@@ -195,74 +233,79 @@ def save_ezfio_provider(path_head, dict_code_provider):
             f.write(code + "\n")
 
 
-def create_ezfio_config(dict_ezfio_cfg, opt, folder):
+def create_ezfio_config(dict_ezfio_cfg, opt, module_lower):
     """
     From dict_ezfio_cfg[provider_name] = {type, default, ezfio_name,ezfio_dir,doc}
     Return the string ezfio_interface_config
     """
 
-    result = [ folder ]
+    result = [module_lower]
-    lenmax = max( [ len(i) for i in dict_ezfio_cfg ]  )+2
+    lenmax = max([len(i) for i in dict_ezfio_cfg]) + 2
     l = sorted(dict_ezfio_cfg.keys())
     for provider_name in l:
-      provider_info = dict_ezfio_cfg[provider_name]
+        provider_info = dict_ezfio_cfg[provider_name]
-      s = "  {0} {1}".format( provider_name.lower().ljust(lenmax), provider_info["type"].fortran )
+        s = "  {0} {1}".format(
-      result.append(s)
+            provider_name.lower().ljust(lenmax),
+            provider_info["type"].fortran)
+        result.append(s)
     return "\n".join(result)
 
-def save_ezfio_config(folder, str_ezfio_config):
+
+def save_ezfio_config(module_lower, str_ezfio_config):
     """
     Write the str_ezfio_config in
-    $QPACKAGE_ROOT/EZFIO/{0}.ezfio_interface_config".format(folder)
+    $QPACKAGE_ROOT/EZFIO/{0}.ezfio_interface_config".format(module_lower)
     """
 
     ezfio_dir = "{0}/EZFIO".format(os.environ['QPACKAGE_ROOT'])
     path = "{0}/config/{1}.ezfio_interface_config".format(ezfio_dir,
-                                                          folder)
+                                                          module_lower)
 
     print "Path = {}".format(path)
 
     with open(path, "w") as f:
         f.write(str_ezfio_config)
 
+
 def main():
-    """Take in argument a EZFIO.cfg"""
+    """
+    Two condition:
+        -Take the EZFIO.cfg path in arg
+        or
+        -Look if EZFIO.cfg is present in the pwd
+    """
 
     try:
-      path = sys.argv[1]
+        config_file_path = sys.argv[1]
     except:
-      path = "EZFIO.cfg"
+        config_file_path = "EZFIO.cfg"
-      if "EZFIO.cfg" not in os.listdir(os.getcwd()):
+        if "EZFIO.cfg" not in os.listdir(os.getcwd()):
-        sys.exit(0)
+            sys.exit(0)
 
-    path = os.path.expanduser(path)
+    config_file_path = os.path.expanduser(config_file_path)
-    path = os.path.expandvars(path)
+    config_file_path = os.path.expandvars(config_file_path)
-    path = os.path.abspath(path)
+    config_file_path = os.path.abspath(config_file_path)
-    print path
+    print config_file_path
 
-    path_dirname = os.path.dirname(path)
+    path_dirname = os.path.dirname(config_file_path)
-    folder = [i for i in path_dirname.split("/") if i][-1]
+    module = [i for i in path_dirname.split("/") if i][-1]
-    folder = folder.lower()
+    module_lower = module.lower()
 
-    print "Find a EZFIO.cfg in {}".format(path)
+    print "Read {0}".format(config_file_path)
-    dict_info_provider = get_dict_config_file(path,folder)
+    dict_info_provider = get_dict_config_file(config_file_path, module_lower)
 
     print "Generating the ezfio_interface.irp.f: \n"
     d_config = create_ezfio_provider(dict_info_provider)
-#    for provider, code in d_config.iteritems():
-#        print code
 
     print "Saving the ezfio_interface.irp.f"
     save_ezfio_provider(path_dirname, d_config)
 
     print "Generating the ezfio_config"
-    config_ezfio = create_ezfio_config(dict_info_provider, "config", folder)
+    config_ezfio = create_ezfio_config(dict_info_provider, "config", module_lower)
-#    print config_ezfio
 
     print "Saving ezfio_config"
-    save_ezfio_config(folder, config_ezfio)
+    save_ezfio_config(module_lower, config_ezfio)
 
 
 if __name__ == "__main__":
-  main()
+    main()
-

scripts/install_ocaml.sh

@@ -49,10 +49,14 @@ scripts/fetch_from_web.py "https://raw.github.com/ocaml/opam/master/shell/opam_i
 chmod +x opam_installer.sh
 echo N | ./opam_installer.sh ${QPACKAGE_ROOT}/bin 
 
-if [[ ! -f ${QPACKAGE_ROOT}/bin/opam ]]; then
+if [[ ! -f ${QPACKAGE_ROOT}/bin/opam ]]
+then
    echo "Installation of OPAM failed"
    exit 2
+else
+    rm "opam_installer.sh"
 fi
+
 ${QPACKAGE_ROOT}/bin/opam config setup -a --dot-profile ${QPACKAGE_ROOT}/quantum_package.rc 
 
 source ${QPACKAGE_ROOT}/quantum_package.rc

scripts/install_zlib.sh

@@ -23,7 +23,7 @@ EOF
 gcc /tmp/main.c -lz
 if [[ $? -eq 0 ]]
 then
-  rm /tmp/main.c
+  rm /tmp/main.c "a.out"
   exit 0
 fi
 rm /tmp/main.c

src/Full_CI/EZFIO.cfg

@@ -1,37 +1,42 @@
 [N_det_max_fci]
-doc: Max number of determinants in the wave function
 type: Det_number_max
+doc: Max number of determinants in the wave function
+interface: output
 default: 10000
 
 [N_det_max_fci_property]
-doc: Max number of determinants in the wave function when you select for a given property
 type: Det_number_max
+doc: Max number of determinants in the wave function when you select for a given property
+interface: output
 default: 10000
 
 [do_pt2_end]
 type: logical
 doc: If true, compute the PT2 at the end of the selection
+interface: output
 default: true
 
 [PT2_max]
 type: PT2_energy
 doc: The selection process stops when the largest PT2 (for all the state is lower
      than pt2_max in absolute value
+interface: output
 default: 0.0001
 
 [var_pt2_ratio]
 type: Normalized_float
 doc: The selection process stops when the energy ratio variational/(variational+PT2)
      is equal to var_pt2_ratio
+interface: output
 default: 0.75
 
 [energy]
 type: double precision
 doc: "Calculated Full CI energy"
-output: true
+interface: input
 
 [energy_pt2]
 type: double precision
 doc: "Calculated Full CI energy"
-output: true
+interface: input