LCPQ/EMSL_Basis_Set_Exchange_Local
10
0
Fork 0
mirror of https://github.com/LCPQ/EMSL_Basis_Set_Exchange_Local synced 2024-10-31 19:23:42 +01:00
Code Issues Releases Wiki Activity

PEP 8 format

Browse Source
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
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

53
src/EMSL_utility.py
View File

@ -2,9 +2,11 @@
import sqlite3
import re
import sys, os
import sys
import os
debug = True
debug=True
class EMSL_dump:
@ -32,10 +34,10 @@ class EMSL_dump:
dbcache = 'db/cache'
if not os.path.isfile(dbcache):
page = self.requests.get(url).text
file=open(dbcache,'w')
pickle.dump(page,file)
file = open(dbcache, 'w')
pickle.dump(page, file)
else:
file=open(dbcache,'r')
file = open(dbcache, 'r')
page = pickle.load(file)
file.close()
@ -121,7 +123,7 @@ class EMSL_dump:
import Queue
import threading
num_worker_threads=7
num_worker_threads = 7
q_in = Queue.Queue(num_worker_threads)
q_out = Queue.Queue(num_worker_threads)
@ -131,12 +133,13 @@ class EMSL_dump:
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_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]) )
q_in.put(([name, url, des, elts]))
return 0
t = threading.Thread(target=enqueue)
@ -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__":