Commit 79782108 authored by liang's avatar liang
Browse files

add details in readme.rst of pspio

parent 4d8df303
......@@ -37,6 +37,7 @@ The first Electronic Structure ESDW in Zaragoza in June 2016 was the starting po
./modules/MatrixSwitch/readme
./modules/libOMM/readme
./modules/FDF/readme
./modules/pspio/readme
Contributing to this documentation
==================================
......
.. _pspio:
########
Libpspio
########
.. sidebar:: Software Technical Information
Language
Libpspio is written in C, with bindings in Fortran 2003.
Documentation Tool
Doxygen,Sphinx,ReStructuredText
Application Documentation
Provide a link to any documentation
Application Documentation
`ESL wiki <http://esl.cecam.org/Libpspio>`_
Licence
GNU Lesser GPL
.. contents:: :local:
Libpspio is a pseudopotentials I/O library for Density-Functional
Theory (DFT) calculations. It can both read and write pseudopotential
data, which makes it suitable for use with pseudopotential generators
and electronic structure codes.
Purpose of Module
_________________
The main objective of Libpspio is to let any DFT code access or
produce pseudopotential information without having to care about file
formats. Libpspio is a valuable alternative to most error-prone
homemade implementations and is helpful in improving file format
specifications.
Software Technical Information
______________________________
Language
Libpspio is written in C, with bindings in Fortran 2003.
Documentation Tool
Doxygen,Sphinx,ReStructuredText
Application Documentation
Provide a link to any documentation
Application Documentation
`ESL wiki <http://esl.cecam.org/Libpspio>`_
Licence
GNU Lesser GPL
Instalation
___________
A release can be download from `HERE<https://gitlab.e-cam2020.eu/ESL/pspio/tags/v0.0.0>_`
Current installation and testing are done with gcc compiler. GNU Scientific Library (GSL, version>1.15) and
Check (a unit test framework for C, version>0.94) is required for instalation and testing.
Here are the commands for instalation::
$ tar xfvz libpspio-0.0.0.tar.gz
$ ./configure
$ make
.. note::
We provide also the possibility to build modules with Autotools. ``Here<https://gitlab.e-cam2020.eu/ESL/omm/blob/master/libOMM/doc/hacking-the-build-system.md>_` is a userful document. In the case of Libpspio module.
Testing
_______
Libpspio contains several unit tests that can be used to check the
compilation and to perform regression testing. These tests can be
executed by doing::
$ make check
Source Code
___________
The source code is available from the `E-CAM Gitlab`__ under the `pspio`__
project. The Libpspio directory can be found `here`__.
.. __: https://gitlab.e-cam2020.eu/
.. __: https://gitlab.e-cam2020.eu/ESL/pspio/
.. __: https://gitlab.e-cam2020.eu/ESL/pspio/tree/master
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