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mirror of https://github.com/LCPQ/quantum_package synced 2024-12-23 04:43:50 +01:00

ei_handler now handle ezfio_default

This commit is contained in:
Thomas Applencourt 2015-03-27 17:25:57 +01:00
parent b281ab1248
commit ba190353e8
2 changed files with 56 additions and 13 deletions

View File

@ -1,6 +0,0 @@
full_ci
n_det_max_fci 10000
n_det_max_fci_property 50000
pt2_max 1.e-4
do_pt2_end True
var_pt2_ratio 0.75

View File

@ -58,9 +58,9 @@ def is_bool(str_):
fortran and ocaml one.
"""
if str_.lower() in ['true', '.true.']:
return Type(None, "true", ".True.")
return Type(None, "True", ".True.")
elif str_.lower() in ['false', '.False.']:
return Type(None, "false", ".False")
return Type(None, "False", ".False")
else:
raise TypeError
@ -236,7 +236,7 @@ def get_dict_config_file(config_file_path, module_lower):
if option in d_default:
d[pvd][option] = d_default[option]
# If interface is output we need a default value information
# If interface is input we need a default value information
if d[pvd]["interface"] == "input":
try:
default_raw = config_file.get(section, "default")
@ -312,7 +312,7 @@ def save_ezfio_provider(path_head, dict_code_provider):
f.write(output)
def create_ezfio_config(dict_ezfio_cfg):
def create_ezfio_stuff(dict_ezfio_cfg, config_or_default="config"):
"""
From dict_ezfio_cfg[provider_name] = {type, default, ezfio_name,ezfio_dir,doc}
Return the string ezfio_interface_config
@ -383,18 +383,32 @@ def create_ezfio_config(dict_ezfio_cfg):
str_fortran_type = str_type_format(fortran_type_raw)
# Return the string
if config_or_default == "config":
s = " {0} {1} {2}".format(str_name, str_fortran_type, str_size)
elif config_or_default == "default":
try:
str_value = provider_info["default"].ocaml
except KeyError:
continue
else:
s = " {0} {1}".format(str_name, str_value)
else:
raise KeyError
# Append
result.append(s)
return "\n".join(result)
def create_ezfio_config(dict_ezfio_cfg):
return create_ezfio_stuff(dict_ezfio_cfg,
config_or_default="config")
def save_ezfio_config(module_lower, str_ezfio_config):
"""
Write the str_ezfio_config in
$QPACKAGE_ROOT/EZFIO/{0}.ezfio_interface_config".format(module_lower)
"$QPACKAGE_ROOT/EZFIO/{0}.ezfio_interface_config".format(module_lower)
"""
root_ezfio = "{0}/EZFIO".format(os.environ['QPACKAGE_ROOT'])
@ -414,6 +428,34 @@ def save_ezfio_config(module_lower, str_ezfio_config):
f.write(str_ezfio_config)
def create_ezfio_default(dict_ezfio_cfg):
return create_ezfio_stuff(dict_ezfio_cfg,
config_or_default="default")
def save_ezfio_default(module_lower, str_ezfio_default):
"""
Write the str_ezfio_config in
"$QPACKAGE_ROOT/data/ezfio_defaults/{0}.ezfio_interface_default".format(module_lower)
"""
root_ezfio_default = "{0}/data/ezfio_defaults/".format(os.environ['QPACKAGE_ROOT'])
path = "{0}/{1}.ezfio_interface_default".format(root_ezfio_default,
module_lower)
try:
f = open(path, "r")
except IOError:
old_output = ""
else:
old_output = f.read()
f.close()
if str_ezfio_default != old_output:
with open(path, "w") as f:
f.write(str_ezfio_default)
def create_ocaml_input(dict_ezfio_cfg):
l_provider = []
@ -580,6 +622,13 @@ def main():
str_ezfio_config = create_ezfio_config(dict_ezfio_cfg)
save_ezfio_config(module_lower, str_ezfio_config)
# ~#~#~#~#~#~#~#~#~#~#~#~#~#~ #
# e z f i o _ d e f a u l t #
# ~#~#~#~#~#~#~#~#~#~#~#~#~#~ #
str_ezfio_default = create_ezfio_default(dict_ezfio_cfg)
save_ezfio_default(module_lower, str_ezfio_default)
if __name__ == "__main__":
main()