[gpaw-users] Installing GPAW on OS X

[Toma Susi]

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.

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'

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

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.

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