forked from ReactionMechanismGenerator/RMG-database
-
Notifications
You must be signed in to change notification settings - Fork 0
/
importKineticsLibrary.py
38 lines (30 loc) · 1.46 KB
/
importKineticsLibrary.py
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
#!/usr/bin/env python
# encoding: utf-8
"""
This script imports an individual RMG-Java kinetics library from a local directory and saves the output
kinetics library py file into a path of the user's choosing. This py file can be added to the
input/kinetics/libraries folder to be used as an RMG-Py kinetics library.
"""
import argparse
import time
from rmgpy.data.kinetics import KineticsLibrary
from importOldDatabase import getUsername
if __name__ == '__main__':
parser = argparse.ArgumentParser()
parser.add_argument('inputPath', metavar='INPUT', type=str, nargs=1,
help='the input path of the RMG-Java kinetics library directory')
parser.add_argument('outputPath', metavar='OUTPUT', type=str, nargs=1,
help='the libraryname.py output file for the RMG-Py format kinetics library')
args = parser.parse_args()
inputPath = args.inputPath[0]
outputPath = args.outputPath[0]
library = KineticsLibrary()
library.loadOld(inputPath)
# Assign history to entries
user = getUsername() # Pulls username from current git repository
#user = '{0} <{1}>'.format(name, email) # If not in git repository, then enter user information manually
event = [time.asctime(),user,'action','{0} imported this entry from the old RMG database.'.format(user)]
for label, entry in library.entries.iteritems():
entry.history.append(event)
# Save in Py format
library.save(outputPath)