Welcome to PyQSTEM’s documentation!

Contents:

PyQSTEM

https://badge.fury.io/py/pyqstem.png https://travis-ci.org/msarahan/pyqstem.png?branch=master https://pypip.in/d/pyqstem/badge.png

Python Quantitative STEM simulation

Features

  • TODO

Installation

At the command line:

$ easy_install pyqstem

Or, if you have virtualenvwrapper installed:

$ mkvirtualenv pyqstem
$ pip install pyqstem

Usage

To use PyQSTEM in a project:

import qstem

Source Reference

qstem package

Subpackages

qstem.config_io package
Submodules
qstem.config_io.config_model module

This file represents the standard dictionary of configuration settings. People can add arbitrary keys to this, but at a bare minimum, simulations need these keys to run.

qstem.config_io.config_qsc module
qstem.config_io.config_qsc.parse_config(filename, comment_char='%', option_char=':')[source]
qstem.config_io.config_qsc.read_qsc(input_filename)[source]

Parse an input qsc file

Returns: dict with standard (and possibly additional) keys

qstem.config_io.config_qsc.write_qsc(config_dict, output_filename)[source]

Write a qsc file from the config_dict

Module contents
qstem.config_io.read_qsc(input_filename)

Parse an input qsc file

Returns: dict with standard (and possibly additional) keys

qstem.config_io.write_qsc(config_dict, output_filename)

Write a qsc file from the config_dict

qstem.data_io package
Submodules
qstem.data_io.data_base module
Module contents
qstem.experiments package
Submodules
qstem.experiments.experiment_base module
Module contents
qstem.potentials package
Submodules
qstem.potentials.potential_base module
Module contents
qstem.structure_io package
Submodules
qstem.structure_io.structure_base module
Module contents
qstem.wavefunctions package
Submodules
qstem.wavefunctions.wavefunction_base module
Module contents

Module contents

Contributing

Contributions are welcome, and they are greatly appreciated! Every little bit helps, and credit will always be given.

You can contribute in many ways:

Types of Contributions

Report Bugs

Report bugs at https://github.com/msarahan/pyqstem/issues.

If you are reporting a bug, please include:

  • Your operating system name and version.
  • Any details about your local setup that might be helpful in troubleshooting.
  • Detailed steps to reproduce the bug.

Fix Bugs

Look through the GitHub issues for bugs. Anything tagged with “bug” is open to whoever wants to implement it.

Implement Features

Look through the GitHub issues for features. Anything tagged with “feature” is open to whoever wants to implement it.

Write Documentation

PyQSTEM could always use more documentation, whether as part of the official PyQSTEM docs, in docstrings, or even on the web in blog posts, articles, and such.

Submit Feedback

The best way to send feedback is to file an issue at https://github.com/msarahan/pyqstem/issues.

If you are proposing a feature:

  • Explain in detail how it would work.
  • Keep the scope as narrow as possible, to make it easier to implement.
  • Remember that this is a volunteer-driven project, and that contributions are welcome :)

Get Started!

Ready to contribute? Here’s how to set up pyqstem for local development.

  1. Fork the pyqstem repo on GitHub.

  2. Clone your fork locally:

    $ git clone git@github.com:your_name_here/pyqstem.git

  3. Install your local copy into a virtualenv. Assuming you have virtualenvwrapper installed, this is how you set up your fork for local development:

    $ mkvirtualenv pyqstem
$ cd pyqstem/
$ python setup.py develop

  4. Create a branch for local development:

    $ git checkout -b name-of-your-bugfix-or-feature

    Now you can make your changes locally.

  5. When you’re done making changes, check that your changes pass flake8 and the tests, including testing other Python versions with tox:

    $ flake8 pyqstem tests
$ python setup.py test
$ tox

    To get flake8 and tox, just pip install them into your virtualenv.

  6. Commit your changes and push your branch to GitHub:

    $ git add .
$ git commit -m "Your detailed description of your changes."
$ git push origin name-of-your-bugfix-or-feature

  7. Submit a pull request through the GitHub website.

Pull Request Guidelines

Before you submit a pull request, check that it meets these guidelines:

  1. The pull request should include tests.
  2. If the pull request adds functionality, the docs should be updated. Put your new functionality into a function with a docstring, and add the feature to the list in README.rst.
  3. The pull request should work for Python 2.6, 2.7, and 3.3, and for PyPy. Check https://travis-ci.org/msarahan/pyqstem/pull_requests and make sure that the tests pass for all supported Python versions.

Tips

To run a subset of tests:

$ python -m unittest tests.test_pyqstem

Credits

Development Lead

Contributors

None yet. Why not be the first?

History

0.1.0 (2014-07-04)

  • First release on PyPI.

Indices and tables