Dear users,
I'm having many problems with getting to run Inelastica. I rigorously followed
Guanping Zhang's guide (using only the software versions given there) but it
just wouldn't work (with self-compiled ATLAS, libquadmath.so.0 is missing).
So I tried to install it by using the software provided on our cluster (python
2.7.9 with numpy 1.9.1). I used ifort 15.0.1.133 to compile the other packages.
These were netcdf-3.6.3 and ScientificPython-2.8.1. Transiesta was compiled
with GCC and the same netcdf package.
Importing Inelastica and the provided scripts seems to work but when I try to
run EigenChannels, I get the following error:
Traceback (most recent call last):
File "/home/j/j_heke01/Software/inelastica-code-407_intel/bin/EigenChannels",
line 12, in <module>
Module.main(options)
File
"/home/j/j_heke01/Software/inelastica-code-407_intel/lib/python2.7/site-packages/Inelastica/EigenChannels.py",
line 143, in main
options.DeviceAtoms[1]+L,lasto)
File
"/home/j/j_heke01/Software/inelastica-code-407_intel/lib/python2.7/site-packages/Inelastica/SiestaIO.py",
line 1312, in BuildBasis
ions[int(CSL[i][0])] = ReadIonNCFile(head+'/%s.ion.nc'%CSL[i][2])
File
"/home/j/j_heke01/Software/inelastica-code-407_intel/lib/python2.7/site-packages/Inelastica/SiestaIO.py",
line 1263, in ReadIonNCFile
file = nc.NetCDFFile(filename,'r')
File
"/home/j/j_heke01/Software/ScientificPython-2.8.1_intel/lib/python2.7/site-packages/Scientific/IO/NetCDF.py",
line 177, in NetCDFFile
return apply(_NetCDFFile, args)
IOError: netcdf: No such file or directory
I recompiled ScientificPython with our cluster-provided netcdf (version 4.1.2)
but I still get the same error message. The environment seems to be set up
appropriate too.
Can anybody help me?
Best regards,
JH
