mirror of https://github.com/abinit/abipy.git
111 lines
3.5 KiB
ReStructuredText
111 lines
3.5 KiB
ReStructuredText
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Abipy is an open-source library for analyzing the results produced by ABINIT (http://www.abinit.org),
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an open-source program for the ab-initio calculation of the physical properties of materials within Density Functional Theory (DFT).
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Abipy is written in Python and is designed with the philosophy that you should be able to create simple plots with just a few commands.
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Abipy is free to use. However, we also welcome your help to improve this library by making your own contributions.
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These contributions can be in the form of additional tools or modules you develop, or even simple things such as bug reports.
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Please report any bugs and issues at abipy's `Github page <https://github.com/gmatteo/abipy>`_.
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Getting abipy
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=============
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Stable version
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--------------
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The version at the Python Package Index (PyPI) is always the latest stable
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release that will be hopefully, be relatively bug-free.
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The easiest way to install abipy is to use easy_install or pip, as follows::
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easy_install abipy
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or::
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pip install abipy
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Developmental version
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---------------------
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The developmental version is at the abipy's `Github repo <https://github.com/gmatteo/abipy>`_.
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The developmental version is likely to be more unstable, but may contain new features.
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The Github version include test files as well for complete unit testing.
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After cloning the source, you can type::
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python setup.py install
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or to install the package in developmental mode::
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python setup.py develop
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Requirements
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============
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All required dependencies should be automatically taken care of if you
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install abipy using easy_install or pip.
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Otherwise, these packages should be available on `PyPI <http://pypi.python.org>`_.
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1. Python 2.7+ required.
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2. pymatgen 2.7.3+
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3. numpy - For array, matrix and other numerical manipulations.
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4. matplotlib 1.1+
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5. scipy 0.10+
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6. netCDF4
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Optional dependencies
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---------------------
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Optional libraries that are required if you need certain features:
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1. nose - For complete unittesting.
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Using abipy
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===========
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Basic usage
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-----------
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Here are some quick examples of the core capabilities and objects:
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.. code-block:: pycon
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>>> import abipy as ab
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>>>
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The above example illustrates only the most basic capabilities of abipy.
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.. note:: Examples
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A good way to explore the functionality of abipy is to look at examples.
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We have created a `Github wiki page <https://github.com/gmatteo/abipy/wiki>`_
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to allow users to share their Github gists (essentially mini git repos of scripts)
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performing various kinds of functions with abipy.
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Please feel free to check them out and we welcome your contributions as well!
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Advanced Usage
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--------------
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Users are strongly encouraged to explore the detailed `api docs <http://pythonhosted.org/abipy/api/index..html>`_.
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License
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=======
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Abipy is released under the GNU GPL License. The terms of the license are as follows::
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abipy is free software: you can redistribute it and/or modify
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it under the terms of the GNU Lesser General Public License as published by
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the Free Software Foundation, either version 2.1 of the License, or
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(at your option) any later version.
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abipy is distributed in the hope that it will be useful,
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but WITHOUT ANY WARRANTY; without even the implied warranty of
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MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
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GNU Lesser General Public License for more details.
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You should have received a copy of the GNU Lesser General Public License along with abipy.
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If not, see <http://www.gnu.org/licenses/>.
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