Coding Conventions

The code must be compatible with the oldest supported version of python as given on the Installation page.

Importing modules

In code, like the implementation of ASE, we must not use the import * syntax. Import everything explicitly from exactly the place where it’s defined:

from import read, write

Python Coding Conventions

Please run pep8 and pyflakes on your code before committing.

The rules for the Python part are almost identical to those used by the Docutils project:

Contributed code will not be refused merely because it does not strictly adhere to these conditions; as long as it’s internally consistent, clean, and correct, it probably will be accepted. But don’t be surprised if the “offending” code gets fiddled over time to conform to these conventions.

The project shall follow the generic coding conventions as specified in the Style Guide for Python Code and Docstring Conventions PEPs, summarized, clarified, and extended as follows:

  • 4 spaces per indentation level. No hard tabs.

  • Very important: Read the Whitespace in Expressions and Statements section of PEP8.

  • Avoid introducing trailing whitespaces.

  • Try to use only 7-bit ASCII, no 8-bit strings.

  • No one-liner compound statements (i.e., no if x: return: use two lines & indentation), except for degenerate class or method definitions (i.e., class X: pass is OK.).

  • Lines should be no more than 78 characters long.

  • Use “StudlyCaps” for class names.

  • Use “lowercase” or “lowercase_with_underscores” for function, method, and variable names. For short names, maximum two words, joined lowercase may be used (e.g. “tagname”). For long names with three or more words, or where it’s hard to parse the split between two words, use lowercase_with_underscores (e.g., “note_explicit_target”, “explicit_target”). If in doubt, use underscores.

  • Avoid lambda expressions, which are inherently difficult to understand. Named functions are preferable and superior: they’re faster (no run-time compilation), and well-chosen names serve to document and aid understanding.

  • Avoid functional constructs (filter, map, etc.). Use list comprehensions instead.

  • Use ‘single quotes’ for string literals, and “””triple double quotes””” for docstrings. Double quotes are OK for something like "don't".

  • Parentheses, ] and } must never be left alone, sad and lonesome on their own line.


Thus spake the Lord: Thou shalt indent with four spaces. No more, no less. Four shall be the number of spaces thou shalt indent, and the number of thy indenting shall be four. Eight shalt thou not indent, nor either indent thou two, excepting that thou then proceed to four. Tabs are right out.

Georg Brandl

General advice

  • Get rid of as many break and continue statements as possible.

Writing documentation in the code

Here is an example of how to write good docstrings:

Run pep8 and pyflakes on your code

It’s a good ide to run both the pep8 and pyflakes tools on your code (or use a text editor that does it automatically):

$ pep8 --ignore W293,E129
$ pyflakes

or equivalently:

$ alias check="python -m ase.utils.stylecheck"
$ check

Install pep8 and pyflakes like this: pip install pep8 pyflakes.

Run on your code

Another method of enforcing PEP8 is using a tool such as These tools tend to be very effective at cleaning up code, but should be used carefully and code should be retested after cleaning it. Try:

$ --help


There is a common issue with pep8 where spaces are added around the power operator. Code such as “x**2” should not be changed to “x ** 2”. This issue is not fixed in pep8 as of the time of this writing, but a small change to autopep8 has been effective to prevent this change.

Using pylint to check your code

A pylintrc trying to follow ASE Coding Conventions can be found here: pylintrc.