Installation with pip and PyPI

$ cd /tmp
$ python3 -m venv venv
$ ls -l venv/bin/
lrwxrwxrwx 1 jensj jensj   16 maj 20 18:51 python3 -> /usr/bin/python3
lrwxrwxrwx 1 jensj jensj    7 maj 20 18:51 python -> python3
-rwxrwxr-x 1 jensj jensj  226 maj 20 18:51 pip
-rw-r--r-- 1 jensj jensj 2189 maj 20 18:51 activate
...
$ . venv/bin/activate  # /tmp/venv/bin/ is now first in $PATH

Let’s install ASE from PyPI:

$ pip install ase
Using cached ase-3.21.1-py3-none-any.whl (2.2 MB)
...
$ ls venv/lib/python3.8/site-packages/ase/
atom.py          eos.py           phasediagram.py
atoms.py         formula.py       phonons.py
autoneb.py       ga               __pycache__
...
$ which ase
/tmp/venv/bin/ase

Warning

  • Don’t mess with $PYTHONPATH

  • Don’t move or rename the venv/ folder