[gpaw-users] Installing GPAW on OS X

[Jens Jørgen Mortensen]

On 06/17/2016 12:13 PM, Toma Susi via gpaw-users wrote:
> Hi,
>
> Jens Jørgen brought up the installation of GPAW on OS X:
>
>> On 17 Jun 2016, at 08:15, gpaw-users-request at listserv.fysik.dtu.dk wrote:
>>
>> We discussed how to help people who are forced to do their
>> GPAW-development work on a MAC.  But no one wanted to document how they
>> installed GPAW, so we are stuck with our broken documentation.
> I thought I could give it a stab.

Thanks a lot!  See my comments below:

>
> I haven't been using Virtualenvs for a while due to persistent issues (here it is said that parallel calculations do not work: https://wiki.fysik.dtu.dk/asap/Installing%20ASE%2C%20Asap%20and%20GPAW%20on%20a%20Mac), so these instructions omit that part. Also, I wasn't able to try this on a completely new installation of OS X, just a new user account. This meant I ran into some permissions problems that I had to circumvent.
>
> Nonetheless, these instructions might get you to a working GPAW on OS X 10.11.5. If there is someone who has a fresh OS X and wants to try, I would be more than willing to help walk them through any issues.
>
> -----------------------------
>
> Get Xcode from the App Store and install it. You also need to install the command line tools, do this with the command:
>
> 	xcode-select --install
>
> Install Homebrew:
>
> 	/usr/bin/ruby -e "$(curl -fsSL https://raw.githubusercontent.com/Homebrew/install/master/install)"
> 	echo 'export PATH=/usr/local/bin:$PATH'

What does this echo-line do?

>
> Install ASE and GPAW dependencies:
>
> 	brew install python
> 	brew install gcc
> 	brew install libxc
> 	brew install open-mpi
> 	brew install fftw
> 	brew install pygtk
>
> Install pip:
>
> 	sudo easy_install pip
>
> Install required Python packages:
>
> 	pip install numpy
> 	pip install scipy
> 	pip install matplotlib
>
> Reinstall matplotlib with PyGTK for ASE-GUI (I am not 100% sure this step is necessary, but I did have to use the matplotlib-basemap tap to get this to work):
>
> 	brew install homebrew/python/matplotlib-basemap --with-pygtk

We can drop the matplotlib-with-pygtk-backend step.  It's not needed 
anymore.

>
> Install and test ASE:
>
> 	pip install --upgrade --user ase
> 	python -m ase.test
>
> Install GPAW:
> 	
> 	pip install --upgrade --user gpaw
>
> Install GPAW setups:
>
> 	curl -O https://wiki.fysik.dtu.dk/gpaw-files/gpaw-setups-0.9.20000.tar.gz
> 	tar -xf gpaw-setups-0.9.20000.tar
> 	echo 'export GPAW_SETUP_PATH=~/gpaw-setups-0.9.20000' >> .bashrc
>
> Test GPAW:
>
> 	gpaw test
> 	gpaw -P 4 test
>
> ------------------------------
>
> Note that I wasn't able to install the PAW setups automatically due to an urllib error, if there is something that could be fixed in the package side this would be great.

Hmm.  Ask: Have you seen this before?

Jens Jørgen

>
> imacsusi:~ test2$ gpaw --verbose install-data
> Traceback (most recent call last):
>    File "/usr/local/bin/gpaw", line 3, in <module>
>      main()
>    File "/Library/Python/2.7/site-packages/gpaw/cli/main.py", line 75, in main
>      func(*args, **kwargs)
>    File "/Library/Python/2.7/site-packages/gpaw/cli/install_data.py", line 73, in main
>      urls = get_urls(opts.source)
>    File "/Library/Python/2.7/site-packages/gpaw/cli/install_data.py", line 215, in get_urls
>      response = urllib2.urlopen(page)
>    File "/System/Library/Frameworks/Python.framework/Versions/2.7/lib/python2.7/urllib2.py", line 154, in urlopen
>      return opener.open(url, data, timeout)
>    File "/System/Library/Frameworks/Python.framework/Versions/2.7/lib/python2.7/urllib2.py", line 431, in open
>      response = self._open(req, data)
>    File "/System/Library/Frameworks/Python.framework/Versions/2.7/lib/python2.7/urllib2.py", line 449, in _open
>      '_open', req)
>    File "/System/Library/Frameworks/Python.framework/Versions/2.7/lib/python2.7/urllib2.py", line 409, in _call_chain
>      result = func(*args)
>    File "/System/Library/Frameworks/Python.framework/Versions/2.7/lib/python2.7/urllib2.py", line 1240, in https_open
>      context=self._context)
>    File "/System/Library/Frameworks/Python.framework/Versions/2.7/lib/python2.7/urllib2.py", line 1197, in do_open
>      raise URLError(err)
> urllib2.URLError: <urlopen error EOF occurred in violation of protocol (_ssl.c:590)>
>
> Hope this helps,
> Toma
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