1 import os
2 import sys
3 sys.path.insert(0, '/home/cs/pellegrini/nMOLDYN/development')
4 from nMOLDYN.Core.IOFiles import convertASCIIToNetCDF
5
6 pMoldyn='/home/cs/pellegrini/nMOLDYN/nMOLDYN2.2.5/nMoldyn/bin/pMoldyn'
7
8 if len(sys.argv) > 1:
9 selectedTests = [int(v) for v in sys.argv[1:]]
10 else:
11 selectedTests = range(1,15)
12
13 for i in selectedTests:
14 print "Run test ", i
15 if i <= 7:
16 os.system(pMoldyn + ' --dos-vel --input=DOS%s_Reference.inp' % i)
17 else:
18 os.system(pMoldyn + ' --dos-xyz --input=DOS%s_Reference.inp' % i)
19
20 os.system('mv test.plot DOS%s_Reference.plot' % i)
21 convertASCIIToNetCDF('DOS%s_Reference.plot' % i, 'DOS%s_Reference.nc' % i)
22