Installation¶
Requirements¶
- Python 2.7, 3.4-3.6
- NumPy 1.9 or newer (base N-dimensional array package)
- SciPy 0.14 or newer (library for scientific computing)
Optional:
- Matplotlib 2.0.0 or newer (plotting)
tkinter
(forase.gui
)- Flask (for
ase.db
web-interface)
Installation using system package managers¶
Linux¶
Major GNU/Linux distributions (including Debian and Ubuntu derivatives,
Arch, Fedora, Red Hat and CentOS) have a python-ase
package
available that you can install on your system. This will manage
dependencies and make ASE available for all users.
Note
Depending on the distribution, this may not be the latest release of ASE.
Installation using pip¶
The simplest way to install ASE is to use pip which will automatically get the source code from PyPI:
$ pip install --upgrade --user ase
This will install ASE in a local folder where Python can
automatically find it (~/.local
on Unix, see here for details). Some
Command line tool will be installed in the following location:
Unix and Mac OS X | ~/.local/bin |
Homebrew | ~/Library/Python/X.Y/bin |
Windows | %APPDATA%/Python/Scripts |
Make sure you have that path in your PATH
environment variable.
Now you should be ready to use ASE, but before you start, please run the tests as described below.
Note
If your OS doesn’t have numpy
, scipy
and matplotlib
packages
installed, you can install them with:
$ pip install --upgrade --user numpy scipy matplotlib
Installation from source¶
As an alternative to pip
, you can also get the source from a tar-file or
from Git.
Tar-file: | You can get the source as a tar-file for the latest stable release (ase-3.17.0.tar.gz) or the latest development snapshot (snapshot.tar.gz). Unpack and make a soft link: $ tar -xf ase-3.17.0.tar.gz
$ ln -s ase-3.17.0 ase
Here is a list of tarballs. |
---|---|
Git clone: | Alternatively, you can get the source for the latest stable release from https://gitlab.com/ase/ase like this: $ git clone -b 3.17.0 https://gitlab.com/ase/ase.git
or if you want the development version: $ git clone https://gitlab.com/ase/ase.git
|
Pip: | install git master directly with pip: $ pip install --upgrade git+https://gitlab.com/ase/ase.git@master
The |
Add ~/ase
to your PYTHONPATH
environment variable and add
~/ase/bin
to PATH
(assuming ~/ase
is where your ASE
folder is). Alternatively, you can install the code with python setup.py
install --user
and add ~/.local/bin
to the front of your PATH
environment variable (if you don’t already have that).
Finally, please run the tests.
Note
We also have Git-tags for older stable versions of ASE. See the Release notes for which tags are available. Also the dates of older releases can be found there.
Environment variables¶
-
PATH
¶ Colon-separated paths where programs can be found.
-
PYTHONPATH
¶ Colon-separated paths where Python modules can be found.
Set these permanently in your ~/.bashrc
file:
$ export PYTHONPATH=<path-to-ase-package>:$PYTHONPATH
$ export PATH=<path-to-ase-command-line-tools>:$PATH
or your ~/.cshrc
file:
$ setenv PYTHONPATH <path-to-ase-package>:${PYTHONPATH}
$ setenv PATH <path-to-ase-command-line-tools>:${PATH}
Note
If running on Mac OSX: be aware that terminal sessions will
source ~/.bash_profile
by default and not
~/.bashrc
. Either put any export
commands into
~/.bash_profile
or source ~/.bashrc
in all Bash
sessions by adding
if [ -f ${HOME}/.bashrc ]; then
source ${HOME}/.bashrc
fi
to your ~/.bash_profile
.