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 a = 'ARA'
14
15 for i in selectedTests:
16 print "Run test ", i
17 if i <= 7:
18 os.system(pMoldyn + ' --ar-vel --input=%s%s_Reference.inp' % (a,i))
19 else:
20 os.system(pMoldyn + ' --ar-xyz --input=%s%s_Reference.inp' % (a,i))
21
22 os.system('mv testDOS.plot DOS%s_Reference.plot' % i)
23 os.system('mv testMSD.plot MSD%s_Reference.plot' % i)
24 os.system('mv testVACF.plot VACF%s_Reference.plot' % i)
25 os.system('mv testPARAMETERS.plot PARAMETERS%s_Reference.plot' % i)
26 os.system('mv testMEMORY.plot MEMORY%s_Reference.plot' % i)
27 convertASCIIToNetCDF('DOS%s_Reference.plot' % i, 'DOS%s_Reference.nc' % i)
28 convertASCIIToNetCDF('MSD%s_Reference.plot' % i, 'MSD%s_Reference.nc' % i)
29 convertASCIIToNetCDF('VACF%s_Reference.plot' % i, 'VACF%s_Reference.nc' % i)
30 convertASCIIToNetCDF('MEMORY%s_Reference.plot' % i, 'MEMORY%s_Reference.nc' % i)
31