[gpaw-users] pip install gpaw - part 2

Jens Jørgen Mortensen jensj at fysik.dtu.dk
Thu Mar 10 09:35:40 CET 2016


Hi again!

Here is a corrected recipe for pip installing ASE and GPAW:

I'd like to have someone test the installation of ASE+GPAW using pip. 
It goes like this:

Start from scratch (I'm assuming you have numpy on your system):

     $ unset PYTHONPATH
     $ export PATH=~/.local/bin:$PATH

Install ASE and test:

     $ pip install ase==3.11.0b3 --user --upgrade
     $ python -m ase.test

Install GPAW and test:

     $ pip install gpaw==1.0.0b2 --user --upgrade
     $ gpaw-install-setups --register test-gpaw-setups
     $ gpaw test -j4

Does it work for you?

When done, you may want to clean up your ~/.gpaw/rc.py file and do a 
"pip uninstall ase gpaw".

Jens Jørgen



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