Dear Thomas, thanks for your reply. So my TS compilation doesn't support netCDF as it should, I guess. I will try to recompile it. By the way: does it matter if TS+netCDF are compiled with different compilers (intel/gcc) than Inelastica[Eigenchannels] components (same versions of netCDF, python, numpy, etc. given)? I suspect that this doesn't influence the interfacing file format?
Thanks and best regards, JH Thomas Frederiksen schrieb am 2016-05-02: > 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
