"ASE is an Atomistic Simulation Environment written in the Python programming language with the aim of setting up, steering, and analyzing atomistic simulations." It links to a wide variety of electronic structure packages and automates many tedious processes. Best of all it's free and open source.
There is a Homebrew installation option, but sometimes it is nice to know what you are installing. The basic starting point is a system with XCode and SciPy (following the Phonopy installation guide).
1. Feed your Python with GTK
- An "object-oriented widget toolkit" in a simple self-installing package.
2. Water your Python with Libpng
- A png reference library in a simple self-installing package.
3. Download & Link ASE
tar -zxf python-ase-3.8.0.3420.tar.gz
ln -s python-ase-3.8.1.3440 ase
cd ase
python setup.py install --user
4. Nearly there...
- Add to your .bash_profile (with the right pathway):
export PYTHONPATH=$HOME/progs/ase:$PYTHONPATH
export PATH=$HOME/progs/ase/tools:$PATH
5. Test (and have fun)!
mkdir tmp; cd tmp
python -c "from ase.test import test; test(verbosity=2, display=False)" 2>&1 | tee testase.log
OUTPUT:
Ag-Cu100.py (ScriptTestCase) ... ok
CO2_Au111.py (ScriptTestCase) ... ok
COCu111_2.py (ScriptTestCase) ... ok
...