LCPQ/EMSL_Basis_Set_Exchange_Local
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PEP 8 format

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This commit is contained in:
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 re
import sys, os
import sys
import os
debug = True
debug=True
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"
if debug:
import cPickle as pickle
dbcache = 'db/cache'
if not os.path.isfile(dbcache):
page = self.requests.get(url).text
file=open(dbcache,'w')
pickle.dump(page,file)
else:
file=open(dbcache,'r')
page = pickle.load(file)
file.close()
import cPickle as pickle
dbcache = 'db/cache'
if not os.path.isfile(dbcache):
page = self.requests.get(url).text
file = open(dbcache, 'w')
pickle.dump(page, file)
else:
file = open(dbcache, 'r')
page = pickle.load(file)
file.close()
else:
page = self.requests.get(url).text
page = self.requests.get(url).text
print "Done"
@ -121,23 +123,24 @@ class EMSL_dump:
import Queue
import threading
num_worker_threads=7
q_in = Queue.Queue(num_worker_threads)
num_worker_threads = 7
q_in = Queue.Queue(num_worker_threads)
q_out = Queue.Queue(num_worker_threads)
basis_raw = {}
def worker():
while True:
[name, url, des, elts] = q_in.get()
url = self.create_url(url, name, elts)
q_out.put ( ([name, url, des, elts], self.requests.get(url).text) )
q_in.task_done()
while True:
[name, url, des, elts] = q_in.get()
url = self.create_url(url, name, elts)
q_out.put(
([name, url, des, elts], self.requests.get(url).text))
q_in.task_done()
def enqueue():
for [name, url, des, elts] in list_basis_array:
q_in.put( ([name, url, des, elts]) )
return 0
for [name, url, des, elts] in list_basis_array:
q_in.put(([name, url, des, elts]))
return 0
t = threading.Thread(target=enqueue)
t.daemon = True
@ -148,7 +151,7 @@ class EMSL_dump:
t.daemon = True
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()
try:
basis_data = self.basis_data_row_to_array(
@ -158,7 +161,7 @@ class EMSL_dump:
conn.commit()
print i, name
except:
print name, url, des, elts
print name, url, des, elts
pass
conn.close()
q_in.join()
@ -226,23 +229,23 @@ class EMSL_local:
return d
format_dict = \
{
"g94": "Gaussian94" ,
"gamess-us": "GAMESS-US" ,
"gamess-uk": "GAMESS-UK" ,
"turbomole": "Turbomole" ,
"tx93" : "TX93" ,
"molpro" : "Molpro" ,
"molproint" : "MolproInt" ,
"hondo" : "Hondo" ,
"supermolecule" : "SuperMolecule" ,
"molcas" : "Molcas" ,
"hyperchem" : "HyperChem" ,
"dalton" : "Dalton" ,
"demon-ks" : "deMon-KS" ,
"demon2k" : "deMon2k" ,
"aces2" : "AcesII" ,
}
{
"g94": "Gaussian94",
"gamess-us": "GAMESS-US",
"gamess-uk": "GAMESS-UK",
"turbomole": "Turbomole",
"tx93": "TX93",
"molpro": "Molpro",
"molproint": "MolproInt",
"hondo": "Hondo",
"supermolecule": "SuperMolecule",
"molcas": "Molcas",
"hyperchem": "HyperChem",
"dalton": "Dalton",
"demon-ks": "deMon-KS",
"demon2k": "deMon2k",
"aces2": "AcesII",
}
if __name__ == "__main__":