diff --git a/README.md b/README.rst similarity index 59% rename from README.md rename to README.rst index 1c3f0a3..72e5c42 100644 --- a/README.md +++ b/README.rst @@ -1,21 +1,32 @@ -[![Build Status](https://travis-ci.org/bast/numerov.svg?branch=master)](https://travis-ci.org/bast/numerov/builds) -[![Coverage Status](https://coveralls.io/repos/github/bast/numerov/badge.svg?branch=master)](https://coveralls.io/github/bast/numerov?branch=master) -[![License](https://img.shields.io/badge/license-%20MPL--v2.0-blue.svg)](../master/LICENSE) -# Numerov +Numerov +======= -Compute vibrational levels, wavefunctions, and expectation values using the Numerov-Cooley algorithm. +.. image:: https://travis-ci.org/bast/numerov.svg?branch=master + :target: https://travis-ci.org/bast/numerov/builds +.. image:: https://coveralls.io/repos/github/bast/numerov/badge.svg?branch=master + :target: https://coveralls.io/github/bast/numerov?branch=master -## Copyright and license +.. image:: https://img.shields.io/badge/license-%20MPL--v2.0-blue.svg + :target: https://github.com/bast/numerov/blob/master/LICENSE + +Compute vibrational levels, wavefunctions, and expectation values using the +Numerov-Cooley algorithm. + + +Copyright and license +--------------------- Copyright 2017 Radovan Bast. Use of this source code is governed by a the Mozilla Public License v2.0 that -can be found in the [LICENSE file](../master/LICENSE). +can be found in the +`LICENSE file `_. -## Citation +Citation +-------- If you use this tool in a program or publication, please acknowledge its author(s) by adding the following reference (please replace vX.Y.Z @@ -26,26 +37,37 @@ by the appropriate version): As soon as the API stabilizes a bit, I will tag a release and attach a DOI to it. -## Example +Installation +------------ + +.. code-block:: bash + + pip install numerov + + +Example +------- -Please have a look [here](../master/pnc-example). +Please have a look `here `_. -## Background +Background +---------- This script will calculate the vibrational levels (and wavefunctions) corresponding to a normal mode numerically using the Numerov-Cooley algorithm. The script will increase the energy and count the nodes of the wave function. -If the number of nodes changes and stepsize is below `energy_precision_hartree`, it will +If the number of nodes changes and stepsize is below ``energy_precision_hartree``, it will accept the solution, integrate the property along q and move on to the next -solution until `num_solutions` is reached. It will also calculate the transition +solution until ``num_solutions`` is reached. It will also calculate the transition frequencies 0 -> n, this is useful to check against the harmonic frequencies. -## Advice +Advice +------ -- `energy_precision_hartree` is often more important than number of grid points. +- ``energy_precision_hartree`` is often more important than number of grid points. - Be careful with the displacement range. - If the script enters an endless loop probably the reduced mass or the displacement range is wrong. - Practice first with the harmonic oscillator. diff --git a/setup.py b/setup.py index 069599c..7cf1154 100644 --- a/setup.py +++ b/setup.py @@ -3,7 +3,7 @@ _here = os.path.abspath(os.path.dirname(__file__)) -with open(os.path.join(_here, 'README.md'), encoding='utf-8') as f: +with open(os.path.join(_here, 'README.rst'), encoding='utf-8') as f: long_description = f.read() version = {}