Dear Joscha, >From the error message below it appears that the required files *.ion.nc are >missing from your TranSIESTA run.
Best regards, Thomas Frederiksen On 2 May 2016 19:14:33 CEST, Joscha Hekele <[email protected]> wrote: >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
