I'm use the Inelastica package to compute MPSH states and analyze the (HOMO/LUMO). For that, I run the Eigenchannels command with : Eigenchannels -f /*fdf -M 1 -w cube MPSH/

This results in the following error:

Traceback (most recent call last):
  File "/usr/local/bin/EigenChannels", line 12, in <module>
  File "/usr/local/lib/python2.7/dist-packages/Inelastica/EigenChannels.py", line 134, in main
  File "/usr/local/lib/python2.7/dist-packages/Inelastica/SiestaIO.py", line 1326, in BuildBasis
    ions[int(CSL[i][0])] = ReadIonNCFile(head+'/%s.ion.nc'%CSL[i][2])
  File "/usr/local/lib/python2.7/dist-packages/Inelastica/SiestaIO.py", line 1275, in ReadIonNCFile
    file = NC4.Dataset(filename,'r')
  File "netCDF4/_netCDF4.pyx", line 1848, in netCDF4._netCDF4.Dataset.__init__ (netCDF4/_netCDF4.c:13983)
IOError: No such file or directory
  • $\begingroup$ Try to post the error information inside a code block, please. $\endgroup$
    – Camps
    Commented Nov 17, 2022 at 14:32
  • $\begingroup$ Did you consider raising an issue on the packages Github page? Its possible this is a bug, either in the code itself or with the installation process. $\endgroup$
    – Tyberius
    Commented Nov 17, 2022 at 19:49
  • $\begingroup$ The error looks like the files (in netCDF format) are missing. Did you compile SIESTA with netCDF4? $\endgroup$
    – Camps
    Commented Nov 18, 2022 at 0:33
  • $\begingroup$ Seems like you need to load netCDF4 before compiling. $\endgroup$ Commented Nov 18, 2022 at 2:06
  • $\begingroup$ Thank you all it work ^^ $\endgroup$
    – Hananab
    Commented Nov 29, 2022 at 14:00