Commit 16d304a1 authored by srmnitc's avatar srmnitc
parents c854a5b2 d29d636a
......@@ -86,6 +86,19 @@ The ESDW in Lausanne in February 2018 was the starting point for the modules bel
:maxdepth: 1
./modules/esl-bundle/readme
./modules/ELPA_easyblock/readme
ESDW Dublin 2019
-----------------
The ESDW in Dublin in January 2019 was the starting point for the modules below.
.. toctree::
:glob:
:maxdepth: 1
./modules/esl-easyconfigs/readme
Other Modules
-------------
......
.. sidebar:: Software Technical Information
Name
EasyBuild
Language
Python
Licence
`GPL-2.0 <https://opensource.org/licenses/GPL-2.0>`_
Documentation Tool
ReST_
Application Documentation
https://easybuild.readthedocs.io
Relevant Training Material
See documentation
Software Module Developed by
Micael Oliveira
.. In the next line you have the name of how this module will be referenced in the main documentation (which you can
reference, in this case, as ":ref:`example`"). You *MUST* change the reference below from "example" to something
unique otherwise you will cause cross-referencing errors. The reference must come right before the heading for the
reference to work (so don't insert a comment between).
.. _elpa_easyblock:
###############################
Add ELPA easyblock to EasyBuild
###############################
.. Let's add a local table of contents to help people navigate the page
.. contents:: :local:
.. Add an abstract for a *general* audience here. Write a few lines that explains the "helicopter view" of why you are
creating this module. For example, you might say that "This module is a stepping stone to incorporating XXXX effects
into YYYY process, which in turn should allow ZZZZ to be simulated. If successful, this could make it possible to
produce compound AAAA while avoiding expensive process BBBB and CCCC."
EasyBuild is used by a number of large HPC sites and integrating targeted support for ELPA ensures that those sites
use optimally built versions of ELPA.
Purpose of Module
_________________
.. Keep the helper text below around in your module by just adding ".. " in front of it, which turns it into a comment
Automate the selection of appropriate configuration flags for ELPA within EasyBuild depending on the type of CPU and available features.
Include additional options as appropriate. Build single and double precision versions of ELPA and also ensure it is linked against the expected version of the linear algebra libraries.
Background Information
______________________
.. Keep the helper text below around in your module by just adding ".. " in front of it, which turns it into a comment
EasyBuild is a software build and installation framework that allows you to manage (scientific) software on High
Performance Computing (HPC) systems in an efficient way. Full details on can be found in the
`EasyBuild documentation <https://easybuild.readthedocs.io/en/latest/>`_.
EasyBuild already had limited support for ELPA, this module allows for automated hardware specific configuration and optimisations.
Building and Testing
____________________
.. Keep the helper text below around in your module by just adding ".. " in front of it, which turns it into a comment
To build the software requires EasyBuild (see
`installation instructions for EasyBuild here <https://easybuild.readthedocs.io/en/latest/Installation.html>`_) and an
example build command would be:
::
eb ELPA-2018.11.001-intel-2019a.eb
Source Code
___________
.. Notice the syntax of a URL reference below `Text <URL>`_ the backticks matter!
There are two relevant Pull Requests in the main EasyBuild repositories:
* https://github.com/easybuilders/easybuild-easyblocks/pull/1621
* https://github.com/easybuilders/easybuild-easyconfigs/pull/8360
.. Here are the URL references used (which is alternative method to the one described above)
.. _ReST: http://www.sphinx-doc.org/en/stable/rest.html
.. _Sphinx: http://www.sphinx-doc.org/en/stable/markup/index.html
.. _esl-easyconfigs:
###############
ESL Easyconfigs
###############
.. sidebar:: Software Technical Information
Language
The easyconfigs are written in Python.
Licence
The building framework is distributed under the `GPL <https://opensource.org/licenses/gpl-license>`_.
For the licenses used in the different modules included in the Bundle, please check the corresponding documentation.
Documentation Tool
ReStructuredText
Application Documentation
`README <https://gitlab.com/ElectronicStructureLibrary/esl-easyconfigs/blob/master/Readme.rst>`_
Relevant Training Material
Not currently available.
Software Module Developed by
The ESL Easyconfigs was created by Micael Oliveira, Yann Pouillon and Alin Marin Elena.
.. contents:: :local:
The ESL Easyconfigs aims at providing for all the `CECAM Electronic
Structure Library <http://esl.cecam.org>`_ modules and their dependencies
easybuild easyconfigs to allow easy installaiton on supercomputers around
the world that use EasyBuild package manager.
Purpose of Module
_________________
The ESL Easyconfig is a collection of Easybuild easyconfigs
that allow to easily build on a supercomputer all the libraries and utilities broadly
used in electronic structure calculations, put together to make their
use easier by researchers and scientific software developers. It
includes a set of recipes for building the libraries and their dependencies helping users,
developers and packagers in obtaining a working installation of complex combinations of
software packages without having to track the dependencies themselves.
We are aiming at providing the recipes up to date for two of the most common toolchains
foss and intel. Once considered mature enough the recipes will be upstreamed to EasyBuild
official catalogue.
Installation
____________
One needs to install firstly `Easybuild`__ by following the preferred instructions
To install the full set of ESL modules and their dependencies for foss toolchain version
2019a (latest release at time of wrtiing) one needs to do
.. code-block:: bash
eb easyconfigs/e/esl-bundle/esl-bundle-0.3.1-foss-2019a.eb -r .
One shall note that in organizing the files the easyconfig recipes and their needed patches
we follow the same convention as EasyBuild itself.
Source Code
___________
The source code is available from the `Gitlab`__ under the `esl-easyconfigs`__
project. The ESL Bundle directory can be found `here`__.
.. __: EasyBuild https://easybuild.readthedocs.io
.. __: https://gitlab.com
.. __: https://gitlab.com/ElectronicStructureLibrary/esl-easyconfigs
.. __: https://gitlab.com/ElectronicStructureLibrary/esl-easyconfigs/tree/master
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