Date Tags python

ase is a python library for atomic simulation. It can be used with a lot of code from first principle to classical md codes. It would be a good toy and test ground for atomic simulation. I plan to use it to test some algorithm with lj potential built in.

Here is the process for me to install it on killdevil.

module load anaconda
source activate my_root
export ASE_TAGS=
mkdir ~/software/ase
cd ~/software/ase
svn co -r 3440 $ASE_TAGS/3.8.1 ase-3.8.1
ln -s ~/software/ase/ase-3.8.1/ ase
#export PATH=$HOME/ase/tools:$PATH
cd ~/ase
python install --user
mkdir ~/yiy/ase-test
cd ~/yiy/ase-test
python -c "from ase.test import test; test(verbosity=2, display=False)" 2>&1 | tee testase.log

And I got the result of

Ran 96 tests in 64.938s


Now I can play around with it.