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https://github.com/LCPQ/quantum_package
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ezfio_interface
This commit is contained in:
Thomas Applencourt
parent
c9f7d3eb92
commit
d824b013bb
@ -4,105 +4,133 @@
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import ConfigParser
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from collections import defaultdict
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def create_dic_fancy_type():
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fancy_type = defaultdict(dict)
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def create_ezfio_config(config_file, save, root):
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ocaml_to_fortran = {"int": "integer",
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"float": "double precision",
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"logical": "logical",
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"string": "character*60"}
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fancy_type['integer'] = {
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"ocaml": "int",
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"fortran": "integer"}
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fancy_type['double precision'] = {
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"ocaml": "float",
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"fortran": "double precision"}
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fancy_type['logical'] = {
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"ocaml": "logical",
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"fortran": "logical"}
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src = os.environ.get('QPACKAGE_ROOT') + "/ocaml/qptypes_generator.ml"
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with open(src, "r") as f:
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l = f.read().splitlines()
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l = [i for i in l if i.strip().startswith("*")]
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for i in l:
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ocaml_fancy_type = i.split()[1].strip()
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ocaml_type = i.split()[3]
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fortran_type = ocaml_to_fortran[ocaml_type]
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fancy_type[ocaml_fancy_type] = {"ocaml": ocaml_type,
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"fortran": fortran_type}
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return dict(fancy_type)
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import sys
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def dict_config_file(config_file, dic_type):
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d = defaultdict(dict)
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list_key = ["doc", "ezfio_name", "ezfio_dir", "ezfio_default_value"]
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provider_names = config_file.sections()
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for provider_name in provider_names:
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if config_file.get(provider_name, "type") not in dic_type:
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print config_file.get(provider_name, "type"), "not avalaible"
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sys.exit(1)
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for k in list_key:
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d[provider_name][k] = config_file.get(provider_name, k)
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type_raw = config_file.get(provider_name, "type")
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d[provider_name]["ezfio_type"] = dic_type[type_raw]["fortran"]
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d[provider_name]["ocaml_type"] = dic_type[type_raw]["ocaml"]
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return dict(d)
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def create_ezfio_string(dict_all, t):
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a = {"config": "ezfio_type",
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"default": "ezfio_default_value"}
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info = a[t]
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d = defaultdict(list)
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ls = config_file.sections()
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for i in ls:
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l_to_join = [" ",
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config_file.get(i, 'ezfio_name'),
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config_file.get(i, 'ezfio_type'),
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"\n"]
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for provider_name, dict_info in dict_all.items():
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l_to_join = [" ", dict_info['ezfio_name'], dict_info[info], "\n"]
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d[dict_info['ezfio_dir']].append(l_to_join)
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d[config_file.get(i, 'ezfio_dir')].append(l_to_join)
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s = ""
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for k, v in d.items():
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s += k + "\n"
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for i in v:
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s += " ".join(i)
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if (save):
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for k, v in d.items():
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f = open(root + "/" + k + ".ezfio_config", "w")
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f.write(k + "\n")
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for i in v:
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f.write(" ".join(i))
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f.close()
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return s
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# Only for fun,sry reader...
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return [" ".join([k, "\n"] + [j for i in v for j in i])
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for k, v in d.items()]
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def create_ezfio_default(config_file):
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d = defaultdict(list)
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ls = config_file.sections()
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for i in ls:
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l_to_join = [" ",
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config_file.get(i, 'ezfio_name'),
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config_file.get(i, 'ezfio_default_value'),
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"\n"]
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d[config_file.get(i, 'ezfio_dir')].append(l_to_join)
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f = ""
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for k, v in d.items():
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f += k + "\n"
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for i in v:
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f += " ".join(i)
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return f
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def create_ezfio_provider(config_file):
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def create_ezfio_provider(dict_all):
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from ezfio_with_default import EZFIO_Provider
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lp = []
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T = EZFIO_Provider()
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for provider_name, dict_info in dict_all.items():
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T.set_type(dict_info['ezfio_type'])
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T.set_name(provider_name)
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T.set_doc(dict_info['doc'])
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T.set_ezfio_dir(dict_info['ezfio_dir'])
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T.set_ezfio_name(dict_info['ezfio_name'])
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T.set_default(dict_info['ezfio_default_value'])
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ls = config_file.sections()
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for i in ls:
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T.set_type(config_file.get(i, 'ezfio_type'))
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T.set_name(i)
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T.set_doc(config_file.get(i, 'doc'))
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T.set_ezfio_dir(config_file.get(i, 'ezfio_dir'))
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T.set_ezfio_name(config_file.get(i, 'ezfio_name'))
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T.set_default(config_file.get(i, 'ezfio_default_value'))
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T.set_output("output_%s" % config_file.get(i, 'ezfio_dir'))
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lp.append(T.get_string())
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T.set_output("output_%s" % dict_info['ezfio_dir'])
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lp.append(str(T))
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return lp
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import os
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if __name__ == "__main__":
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def get_dict_cgf():
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dict_cfg = {}
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fancy_type = create_dic_fancy_type()
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src = os.environ.get('QPACKAGE_ROOT') + "/src/"
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src = "/home/razoa/quantum_package/src/"
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for root, dirs, files in os.walk(src, topdown=False):
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for name in dirs:
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path_config_folder = src + name
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config = ConfigParser.ConfigParser()
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try:
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config.readfp(open(path_config_folder + '/EZFIO.cfg'))
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except Exception as inst:
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# print inst
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except Exception as inst:
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pass
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else:
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dict_cfg.update(dict_config_file(config, fancy_type))
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print path_config_folder
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print create_ezfio_config(config, True, path_config_folder)
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return dict_cfg
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for i in create_ezfio_provider(config):
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print i
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path = "{root}/options.irp.f".format(
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root=path_config_folder)
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with open(path, "w") as f:
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for i in create_ezfio_provider(config):
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f.write(i+"\n")
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if __name__ == "__main__":
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src = os.environ.get('QPACKAGE_ROOT') + "/src/"
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roger = get_dict_cgf()
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print roger
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for i in create_ezfio_string(roger, "config"):
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print i
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for i in create_ezfio_string(roger, "default"):
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print i
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@ -1,20 +1,20 @@
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[n_det_max_fci]
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doc : Max number of determinants in the wave function
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ezfio_name : n_det_max_fci
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ezfio_type : integer
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ezfio_dir : full_ci
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ezfio_default_value : 10000
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doc: Max number of determinants in the wave function
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type: Det_number_max
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ezfio_name: n_det_max_fci
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ezfio_dir: full_ci
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ezfio_default_value: 10000
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[pt2_max]
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doc : The selection process stops when the largest PT2 (for all the states) is lower than pt2_max in absolute value
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ezfio_name : pt2_max
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ezfio_type : double precision
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ezfio_dir : full_ci
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ezfio_default_value : 1.e-4
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doc: The selection process stops when the largest PT2 (for all the states) is lower than pt2_max in absolute value
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type: double precision
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ezfio_name: pt2_max
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ezfio_dir: full_ci
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ezfio_default_value: 1.e-4
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[do_pt2_end]
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doc : If true, compute the PT2 at the end of the selection
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ezfio_name : do_pt2_end
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ezfio_type : logical
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ezfio_dir : full_ci
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ezfio_default_value : False
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doc: If true, compute the PT2 at the end of the selection
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type: logical
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ezfio_name: do_pt2_end
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ezfio_dir: full_ci
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ezfio_default_value: False
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@ -82,6 +82,7 @@ $(error )
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endif
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# Check if ASSUMPTIONS.rst exists
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ASSUMPTIONS_RST_OK=$(shell ls ASSUMPTIONS.rst || echo False)
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@ -113,13 +114,18 @@ endif
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# Define the EZFIO rules
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$(EZFIO): $(wildcard $(QPACKAGE_ROOT)/src/*.ezfio_config) $(wildcard $(QPACKAGE_ROOT)/src/*/*.ezfio_config)
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$(EZFIO): $(wildcard $(QPACKAGE_ROOT)/src/*/EZFIO.cfg) $(wildcard $(QPACKAGE_ROOT)/src/*/options.irp.f) options.irp.f
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@echo Building EZFIO library
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@cp $(wildcard $(QPACKAGE_ROOT)/src/*.ezfio_config) $(wildcard $(QPACKAGE_ROOT)/src/*/*.ezfio_config) $(EZFIO_DIR)/config
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@cd $(EZFIO_DIR) ; export FC="$(FC)" ; export FCFLAGS="$(FCFLAGS)" ; export IRPF90="$(IRPF90)" ; $(MAKE) ; $(MAKE) Python
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ezfio: $(EZFIO)
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options.irp.f: EZFIO.cfg
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$(QPACKAGE_ROOT)/scripts/ezfio_interface.py
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touch options.irp.f
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# Create symbolic links of other modules
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ifneq ($(PWD),$(QPACKAGE_ROOT)/src)
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