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https://github.com/LCPQ/EMSL_Basis_Set_Exchange_Local
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New db
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10
EMSL_api.py
10
EMSL_api.py
@ -13,9 +13,9 @@ Usage:
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[--db_path=db_path]
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[--db_path=db_path]
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[--with_l]
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[--with_l]
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[(--save [--path=path])]
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[(--save [--path=path])]
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EMSL_api.py get_list_formats
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EMSL_api.py list_formats
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EMSL_api.py create_db --db_path=db_path
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EMSL_api.py create_db --db_path=db_path
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--format
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--format=format
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[--no-contraction]
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[--no-contraction]
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EMSL_api.py (-h | --help)
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EMSL_api.py (-h | --help)
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EMSL_api.py --version
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EMSL_api.py --version
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@ -50,7 +50,7 @@ if __name__ == '__main__':
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db_path = arguments["--db_path"]
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db_path = arguments["--db_path"]
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else:
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else:
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import os
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import os
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db_path = os.path.dirname(sys.argv[0]) + "/db/Gausian_uk.db"
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db_path = os.path.dirname(sys.argv[0]) + "/db/Gamess-us.db"
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# _ _ _ ______ _
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# _ _ _ ______ _
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#| | (_) | | | ___ \ (_)
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#| | (_) | | | ___ \ (_)
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@ -115,7 +115,7 @@ if __name__ == '__main__':
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#| | | / __| __| | _/ _ \| '__| '_ ` _ \ / _` | __/ __|
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#| | | / __| __| | _/ _ \| '__| '_ ` _ \ / _` | __/ __|
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#| |___| \__ \ |_ | || (_) | | | | | | | | (_| | |_\__ \
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#| |___| \__ \ |_ | || (_) | | | | | | | | (_| | |_\__ \
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#\_____/_|___/\__| |_| \___/|_| |_| |_| |_|\__,_|\__|___/
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#\_____/_|___/\__| |_| \___/|_| |_| |_| |_|\__,_|\__|___/
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if arguments["get_list_formats"]:
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if arguments["list_formats"]:
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for i in format_dict:
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for i in format_dict:
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print i
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print i
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@ -129,7 +129,7 @@ if __name__ == '__main__':
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db_path = arguments["--db_path"]
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db_path = arguments["--db_path"]
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format = arguments["--format"]
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format = arguments["--format"]
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if format not in format_dict:
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if format not in format_dict:
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print "Format %s doesn't exist. Run get_list_formats to get the list of formats." % (format)
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print "Format %s doesn't exist. Run list_formats to get the list of formats." % (format)
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sys.exit(1)
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sys.exit(1)
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contraction = not arguments["--no-contraction"]
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contraction = not arguments["--no-contraction"]
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Binary file not shown.
@ -6,7 +6,17 @@ import sys
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import os
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import os
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import time
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import time
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debug = False
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debug = True
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elt_path = os.path.dirname(sys.argv[0]) + "/src/elts_abrev.dat"
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with open(elt_path, "r") as f:
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data = f.readlines()
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dict_ele = dict()
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for i in data:
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l = i.split("-")
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dict_ele[l[1].strip().lower()] = l[2].strip().lower()
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def cond_sql_or(table_name, l_value):
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def cond_sql_or(table_name, l_value):
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@ -118,10 +128,21 @@ class EMSL_dump:
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print data
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print data
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raise Exception("WARNING not DATA")
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raise Exception("WARNING not DATA")
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else:
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else:
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data = data.replace("PHOSPHOROUS", "PHOSPHORUS")
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data = data[b + 5:e].split('\n\n')
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data = data[b + 5:e].split('\n\n')
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for (elt, data_elt) in zip(elts, data):
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for (elt, data_elt) in zip(elts, data):
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d.append((name, des, elt, data_elt))
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elt_long_th = dict_ele[elt.lower()]
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elt_long_exp = data_elt.split()[0].lower()
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if elt_long_th == elt_long_exp:
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d.append((name, des, elt, data_elt.strip()))
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else:
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print "th", elt_long_th
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print "exp", elt_long_exp
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print "abv", elt
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raise Exception("WARNING not good ELEMENT")
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return d
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return d
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@ -139,7 +160,7 @@ class EMSL_dump:
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import threading
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import threading
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num_worker_threads = 7
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num_worker_threads = 7
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num_try_of_dwl = 2
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attemps_max = 20
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q_in = Queue.Queue(num_worker_threads)
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q_in = Queue.Queue(num_worker_threads)
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q_out = Queue.Queue(num_worker_threads)
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q_out = Queue.Queue(num_worker_threads)
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@ -150,7 +171,8 @@ class EMSL_dump:
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[name, url, des, elts] = q_in.get()
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[name, url, des, elts] = q_in.get()
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url = self.create_url(url, name, elts)
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url = self.create_url(url, name, elts)
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for i in range(num_try_of_dwl):
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attemps = 0
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while attemps < attemps_max:
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text = self.requests.get(url).text
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text = self.requests.get(url).text
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try:
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try:
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basis_data = self.basis_data_row_to_array(
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basis_data = self.basis_data_row_to_array(
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@ -158,10 +180,14 @@ class EMSL_dump:
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break
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break
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except:
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except:
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time.sleep(0.1)
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time.sleep(0.1)
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pass
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attemps += 1
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try:
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q_out.put(([name, url, des, elts], basis_data))
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q_out.put(([name, url, des, elts], basis_data))
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q_in.task_done()
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q_in.task_done()
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except:
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print name,url,des
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raise
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def enqueue():
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def enqueue():
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for [name, url, des, elts] in list_basis_array:
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for [name, url, des, elts] in list_basis_array:
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