I am trying to install GPAW, a package for DFT simulations, but It looks like it can't find another python library called ASE. I already installed and set the environment variables like this (as stated in the installation instructions):

export PYTHONPATH=~/.local/bin:~/bin/gpaw:~/gpaw:$PYTHONPATH export PATH=~/.local/bin:~/bin/gpaw/tools:~/gpaw/tools:$PATH

But when I try to run the test gpaw info, to check whether the installation is correct or not:

$ gpaw info
Traceback (most recent call last):
  File "/home/joshua/.local/bin/gpaw", line 2, in <module>
    from gpaw.cli.main import main
  File "/home/joshua/bin/gpaw/gpaw/__init__.py", line 242, in <module>
    from gpaw.calculator import GPAW
  File "/home/joshua/bin/gpaw/gpaw/calculator.py", line 5, in <module>
    from ase.units import Bohr, Ha
ModuleNotFoundError: No module named 'ase'

Is there a way to check tell GPAW where ASE is? ASE already works with $ ase test, but not from import ase in python CLI.

Any suggestion?

  • There's a reason why people like me recommend using the packaged versions of software - it's so you can avoid a seemingly endless series of annoying problems like this. As I suggested in your last question, install the packaged version with apt-get install gpaw gpaw-data and avoid duplicating the work already done by the package maintainers. Do you want to spend your time dealing with annoyances like this, or spend your time more productively running your DFT simulations? – cas Mar 7 '18 at 5:38
  • I already did that, but could it be in conflict with the package I instalated directly from the source on ~/bin/gpaw ? Also I did it with pip --upgrade --user install gpaw and the same with ase. But still having the same error. – Joshua Salazar Mar 7 '18 at 13:52
  • Yeah. cleaning up the mess from a non-package install can be a real pain, because you've got unmanaged files strewn all over the OS directories. Sometimes a local compile & install is unavoidable because there is no package, or the package maintainer has been MIA for 10 years or something...but it should be thought of as a last resort only. and even then, use something like stow or checkinstall so you can easily uninstall or upgrade it. – cas Mar 7 '18 at 14:23

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