It does not matter for the netCDF file. In certain cases the binary files may not be portable between compilers. But generally they will conform (if using relatively new compilers).
So: 1) For netCDF it does not matter 2) For the binary files of siesta, it may matter, but test and most likely it will work! :) 2016-05-03 16:34 GMT+02:00 Joscha Hekele <[email protected]>: > 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 > -- Kind regards Nick
