LCPQ/EMSL_Basis_Set_Exchange_Local
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PEP 8 format

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Thomas Applencourt 2014-11-12 18:12:07 +01:00
parent 2ca24930a4
commit 6347860b10
1 changed files with 45 additions and 42 deletions
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87
src/EMSL_utility.py
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@ -2,9 +2,11 @@
import sqlite3 import sqlite3
import re import re
import sys, os import sys
import os
debug = True
debug=True
class EMSL_dump: class EMSL_dump:
@ -28,19 +30,19 @@ class EMSL_dump:
url = "https://bse.pnl.gov/bse/portal/user/anon/js_peid/11535052407933/panel/Main/template/content" url = "https://bse.pnl.gov/bse/portal/user/anon/js_peid/11535052407933/panel/Main/template/content"
if debug: if debug:
import cPickle as pickle import cPickle as pickle
dbcache = 'db/cache' dbcache = 'db/cache'
if not os.path.isfile(dbcache): if not os.path.isfile(dbcache):
page = self.requests.get(url).text page = self.requests.get(url).text
file=open(dbcache,'w') file = open(dbcache, 'w')
pickle.dump(page,file) pickle.dump(page, file)
else: else:
file=open(dbcache,'r') file = open(dbcache, 'r')
page = pickle.load(file) page = pickle.load(file)
file.close() file.close()
else: else:
page = self.requests.get(url).text page = self.requests.get(url).text
print "Done" print "Done"
@ -121,23 +123,24 @@ class EMSL_dump:
import Queue import Queue
import threading import threading
num_worker_threads=7 num_worker_threads = 7
q_in = Queue.Queue(num_worker_threads) q_in = Queue.Queue(num_worker_threads)
q_out = Queue.Queue(num_worker_threads) q_out = Queue.Queue(num_worker_threads)
basis_raw = {} basis_raw = {}
def worker(): def worker():
while True: while True:
[name, url, des, elts] = q_in.get() [name, url, des, elts] = q_in.get()
url = self.create_url(url, name, elts) url = self.create_url(url, name, elts)
q_out.put ( ([name, url, des, elts], self.requests.get(url).text) ) q_out.put(
q_in.task_done() ([name, url, des, elts], self.requests.get(url).text))
q_in.task_done()
def enqueue(): def enqueue():
for [name, url, des, elts] in list_basis_array: for [name, url, des, elts] in list_basis_array:
q_in.put( ([name, url, des, elts]) ) q_in.put(([name, url, des, elts]))
return 0 return 0
t = threading.Thread(target=enqueue) t = threading.Thread(target=enqueue)
t.daemon = True t.daemon = True
@ -148,7 +151,7 @@ class EMSL_dump:
t.daemon = True t.daemon = True
t.start() t.start()
for i in range(len(list_basis_array)): for i in range(len(list_basis_array)):
[name, url, des, elts], basis_raw = q_out.get() [name, url, des, elts], basis_raw = q_out.get()
try: try:
basis_data = self.basis_data_row_to_array( basis_data = self.basis_data_row_to_array(
@ -158,7 +161,7 @@ class EMSL_dump:
conn.commit() conn.commit()
print i, name print i, name
except: except:
print name, url, des, elts print name, url, des, elts
pass pass
conn.close() conn.close()
q_in.join() q_in.join()
@ -226,23 +229,23 @@ class EMSL_local:
return d return d
format_dict = \ format_dict = \
{ {
"g94": "Gaussian94" , "g94": "Gaussian94",
"gamess-us": "GAMESS-US" , "gamess-us": "GAMESS-US",
"gamess-uk": "GAMESS-UK" , "gamess-uk": "GAMESS-UK",
"turbomole": "Turbomole" , "turbomole": "Turbomole",
"tx93" : "TX93" , "tx93": "TX93",
"molpro" : "Molpro" , "molpro": "Molpro",
"molproint" : "MolproInt" , "molproint": "MolproInt",
"hondo" : "Hondo" , "hondo": "Hondo",
"supermolecule" : "SuperMolecule" , "supermolecule": "SuperMolecule",
"molcas" : "Molcas" , "molcas": "Molcas",
"hyperchem" : "HyperChem" , "hyperchem": "HyperChem",
"dalton" : "Dalton" , "dalton": "Dalton",
"demon-ks" : "deMon-KS" , "demon-ks": "deMon-KS",
"demon2k" : "deMon2k" , "demon2k": "deMon2k",
"aces2" : "AcesII" , "aces2": "AcesII",
} }
if __name__ == "__main__": if __name__ == "__main__":