mirror of
https://github.com/LCPQ/EMSL_Basis_Set_Exchange_Local
synced 2024-11-01 03:33:46 +01:00
309 lines
9.6 KiB
Python
309 lines
9.6 KiB
Python
import os
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import sys
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import re
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import time
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import sqlite3
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from collections import OrderedDict
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from src.parser import format_dict
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def install_with_pip(name):
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ins = False
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d = {'y': True,
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'n': False}
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while True:
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choice = raw_input('Do you want to install it ? [Y/N]')
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try:
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ins = d[choice.lower()]
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break
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except:
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print "not a valid choice"
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if ins:
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try:
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import pip
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pip.main(['install', name])
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except:
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print "You need pip"
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print "(http://pip.readthedocs.org/en/latest/installing.html)"
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sys.exit(1)
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class EMSL_dump:
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"""
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This call implement all you need for download the EMSL and save it localy
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"""
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def __init__(self, db_path=None, format="GAMESS-US", contraction="True"):
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self.db_path = db_path
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if format not in format_dict:
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print >> sys.stderr, "Format {0} doesn't exist. Choose in:".format(
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format)
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print >> sys.stderr, format_dict.keys()
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sys.exit(1)
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else:
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self.format = format
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if format_dict[self.format]:
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self.parser = format_dict[self.format]
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else:
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print >> sys.stderr, "We have no parser for this format"
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print >> sys.stderr, "Fill free to Fock /pull request"
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print >> sys.stderr, "You just need to add a function like"
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print >> sys.stderr, "'parse_basis_data_gamess_us' to parse you'r format"
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self.contraction = str(contraction)
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self.debug = True
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try:
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import requests
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except:
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print "You need the requests package"
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install_with_pip("requests")
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finally:
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self.requests = requests
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def get_list_format(self):
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"""List all the format available in EMSL"""
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return format_dict
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def set_db_path(self, path):
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"""Define the database path"""
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self.db_path = path
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def dwl_basis_list_raw(self):
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"""Return the source code of the iframe
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who contains the list of the basis set available"""
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print "Download all the name available in EMSL."
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print "It can take some time.",
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sys.stdout.flush()
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url = "https://bse.pnl.gov/bse/portal/user/anon/js_peid/11535052407933/panel/Main/template/content"
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if self.debug:
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import cPickle as pickle
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dbcache = 'db/cache'
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if not os.path.isfile(dbcache):
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page = self.requests.get(url).text
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file = open(dbcache, 'w')
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pickle.dump(page, file)
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else:
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file = open(dbcache, 'r')
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page = pickle.load(file)
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file.close()
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else:
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page = self.requests.get(url).text
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print "Done"
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return page
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def basis_list_raw_to_array(self, data_raw):
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"""Parse the raw html basis set to create a dict
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will all the information for dowloanding the database :
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Return d[name] = [name, xml_path, description,
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lits of the elements available]
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Explanation of tuple data from 'tup' by index:
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0 - path to xml file
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1 - basis set name
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2 - categorization: "dftcfit", "dftorb", "dftxfit", "diffuse",
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"ecporb","effective core potential", "orbital", "polarization",
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"rydberg", or "tight"
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3 - parameterized elements by symbol e.g. '[H, He, B, C, N, O, F, Ne]'
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4 - curation status; only 'published' is trustworthy
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5 - boolean: has ECP
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6 - boolean: has spin
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7 - last modified date
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8 - name of primary developer
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9 - name of contributor
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10 - human-readable summary/description of basis set
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"""
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d = OrderedDict()
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for line in data_raw.split('\n'):
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if "new basisSet(" in line:
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b = line.find("(")
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e = line.find(");")
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s = line[b + 1:e]
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tup = eval(s)
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xml_path = tup[0]
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# non-published (e.g. rejected) basis sets and ecp should be
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# ignored
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if tup[4] != "published" or "-ecp" in xml_path.lower():
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continue
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name = tup[1]
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elts = re.sub('[["\ \]]', '', tup[3]).split(',')
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des = re.sub('\s+', ' ', tup[-1])
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d[name] = [name, xml_path, des, elts]
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return d
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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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#
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def create_sql(self, dict_basis_list):
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"""Create the sql from strach.
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Take the list of basis available data,
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download her, put her in sql"""
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if os.path.isfile(self.db_path):
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print >> sys.stderr, "FAILLURE:"
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print >> sys.stderr, "{0} file alredy exist.".format(self.db_path),
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print >> sys.stderr, "Delete or remove it"
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sys.exit(1)
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conn = sqlite3.connect(self.db_path)
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c = conn.cursor()
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c.execute('''CREATE TABLE basis_tab(
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basis_id INTEGER PRIMARY KEY AUTOINCREMENT,
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name text,
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description text,
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UNIQUE(name)
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);''')
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c.execute('''CREATE TABLE data_tab(
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basis_id INTEGER,
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elt TEXT,
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data TEXT,
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FOREIGN KEY(basis_id)
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REFERENCES basis_tab(basis_id)
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);''')
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c.execute('''CREATE TABLE format_tab(format TEXT)''')
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c.execute('''INSERT INTO format_tab VALUES (?)''', [self.format])
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conn.commit()
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c.execute(''' CREATE VIEW output_tab AS
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SELECT basis_id,
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name,
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description,
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elt,
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data
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FROM basis_tab
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NATURAL JOIN data_tab
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''')
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import Queue
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import threading
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num_worker_threads = 7
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attemps_max = 20
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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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def worker():
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"""get a Job from the q_in, do stuff,
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when finish put it in the q_out"""
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while True:
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name, path_xml, des, elts = q_in.get()
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url = "https://bse.pnl.gov:443/bse/portal/user/anon/js_peid/11535052407933/action/portlets.BasisSetAction/template/courier_content/panel/Main/"
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url += "/eventSubmit_doDownload/true"
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params = {'bsurl': path_xml, 'bsname': name,
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'elts': " ".join(elts),
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'format': self.format,
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'minimize': self.contraction}
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attemps = 0
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while attemps < attemps_max:
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text = self.requests.get(url, params=params).text
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try:
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basis_data = self.parser(text, name, des, elts,
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self.debug)
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except:
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time.sleep(0.1)
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attemps += 1
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else:
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break
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try:
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q_out.put(basis_data)
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except:
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if self.debug:
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print "Fail on q_out.put", basis_data
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raise
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else:
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q_in.task_done()
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def enqueue():
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for [name, path_xml, des, elts] in dict_basis_list.itervalues():
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q_in.put([name, path_xml, des, elts])
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return 0
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t = threading.Thread(target=enqueue)
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t.daemon = True
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t.start()
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for i in range(num_worker_threads):
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t = threading.Thread(target=worker)
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t.daemon = True
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t.start()
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nb_basis = len(dict_basis_list)
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for i in range(nb_basis):
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name, des, basis_data = q_out.get()
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q_out.task_done()
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str_indice = '{:>3}'.format(i + 1)
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str_ = '{0} / {1} | {2}'.format(str_indice, nb_basis, name)
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# ~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~ #
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# A d d _ t h e _ b a s i s _ n a m e #
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# ~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~ #
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try:
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cmd = "INSERT INTO basis_tab(name,description) VALUES (?,?)"
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c.execute(cmd, [name, des])
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conn.commit()
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except sqlite3.IntegrityError:
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print str_, "Fail"
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# ~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~ #
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# A d d _ t h e _ b a s i s _ d a t a #
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# ~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~ #
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id_ = [c.lastrowid]
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try:
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cmd = "INSERT INTO data_tab(basis_id,elt,data) VALUES (?,?,?)"
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c.executemany(cmd, [id_ + k for k in basis_data])
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conn.commit()
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except sqlite3.IntegrityError:
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print str_, "Fail"
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else:
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print str_
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conn.close()
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q_in.join()
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def new_db(self):
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"""Create new_db from scratch"""
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_data = self.dwl_basis_list_raw()
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array_basis = self.basis_list_raw_to_array(_data)
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self.create_sql(array_basis)
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