Sphinx¶
Sphinx rtd theme:
https://github.com/snide/sphinx_rtd_theme
Docs:
http://www.sphinx-doc.org/en/1.5.1/
http://www.sphinx-doc.org/en/1.4.9/markup/toctree.html
Webhooks:
http://docs.readthedocs.io/en/latest/webhooks.html
pip install Sphinx
sphinx-build -aE . _build/
or
make html
Syntax¶
Insert link to download file:
:download:`A Detailed Example <conda-cheatsheet.pdf>`
include:
.. include:: ../README.txt
Some text:
$ first command
$ second command
ase.gui
- table
-L tunneling -N non entering to bash -f background run -i <private_key> -p port
| A | B | A and B |
|---|---|---|
| False | False | False |
| True | False | False |
| False | True | False |
| True | True | True |
Optional:
- For extra functionality: SciPy (library for scientific computing)
- For
ase.gui: PyGTK (GTK+ for Python) and Matplotlib (2D Plotting)
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.
Max OSX (Homebrew)¶
Mac users may be familiar with Homebrew; while there is not a
specific ASE package, Homebrew can be used to install the pyGTK
dependency of ase.gui
$ brew install pygtk
before installing ASE with pip as described in the next section.
Homebrew’s python package provides an up-to-date version of Python
2.7.x and sets up pip for you:
$ brew install python
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
:ref:`cli` 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 <http://xkcd.com/1168/>`__ for the
latest stable release (ase-3.12.0.tar.gz_) or the latest
development snapshot (`<snapshot.tar.gz>`_).
Unpack and make a soft link::
$ tar -xf ase-3.12.0.tar.gz
$ ln -s ase-3.12.0 ase
| Git clone: | Alternatively, you can get the source for the latest stable release from https://gitlab.com/ase/ase like this: $ git clone -b 3.12.0 https://gitlab.com/ase/ase.git
or if you want the development version: $ git clone https://gitlab.com/ase/ase.git
|
|---|
Add ~/ase to your PYTHONPATH environment variable and add
~/ase/tools 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 :ref:`releasenotes` for which tags are available. Also the
dates of older releases can be found there.
.. _ase-3.12.0.tar.gz: https://pypi.python.org/packages/ab/d4/
4fb1a390d6ca8c4b190285eaecbb0349d3989befd5e670dc14751c715575/
ase-3.12.0.tar.gz
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.