[gpaw-users] pip install gpaw

[Jens Jørgen Mortensen]

On 03/09/2016 04:32 PM, Ask Hjorth Larsen wrote:
> Hi
>
> In debian/jessie with python2.7 and numpy 1.10.4:
>
> ASE works without trouble.
>
> With GPAW, I had to (not surprisingly) install libxc-dev for the build
> to proceed.  After that, it built, but could not install into
> /usr/local/... due to permissions.  I prefer to do --user
> installations.  Is that not supposed to work?

Yes, you should use --user like for ASE - that was a mistake in my 
recipe.  I'll send out the correct one now.  Thank you for testing.

Jens Jørgen

>    Else I could do a
> chroot jail so things remain clean of course.
>
> Best regards
> Ask
>
>
>
> 2016-03-09 12:28 GMT+01:00 Jens Jørgen Mortensen <jensj at fysik.dtu.dk>:
>> Hi!
>>
>> 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
>>      $ 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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