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.. sidebar:: General Information
.. contents:: :depth: 2
* :ref:`contributing`
* :ref:`search`
.. _readme_electronic_structure:
****************************
Electronic Structure Modules
****************************
Introduction
============
.. figure:: ./images/protein-metal-cluster.png
:figwidth: 25 %
:align: left
This is a collection of the modules that have been created by E-CAM community within
the area of Electronic Structure.
This documentation is created using ReStructured Text and the git repository for the
documentation source files can be
found at https://gitlab.e-cam2020.eu/e-cam/E-CAM-Library which are public and open to
contributions.
In the context of E-CAM, the definition of a software module is any piece of software
that could be of use to the E-CAM
community and that encapsulates some additional functionality, enhanced performance or
improved usability for people
performing computational simulations in the domain areas of interest to us.
This definition is deliberately broader than the traditional concept of a module as
defined in the semantics of most
high-level programming languages and is intended to capture inter alia workflow
scripts, analysis tools and test suites
as well as traditional subroutines and functions. Because such E-CAM modules will form
a heterogeneous collection we
prefer to refer to this as an E-CAM software repository rather than a library (since
the word library carries a
particular meaning in the programming world). The modules do however share with the
traditional computer science
definition the concept of hiding the internal workings of a module behind simple and
well-defined interfaces. It is
probable that in many cases the modules will result from the abstraction and
refactoring of useful ideas from existing
codes rather than being written entirely de novo.
Perhaps more important than exactly what a module is, is how it is written and used.
A final E-CAM module adheres to
current best-practice programming style conventions, is well documented and comes with
either regression or unit tests
(and any necessary associated data). E-CAM modules should be written in such a way that
they can potentially take
advantage of anticipated hardware developments in the near future (and this is one of
the training objectives of E-CAM).
Extended Software Development Workshops
=======================================
ESDW Zaragoza 2016
------------------
The first Electronic Structure ESDW in Zaragoza in June 2016 was the starting point for
the modules below.
.. toctree::
:glob:
:maxdepth: 1
./modules/MatrixSwitch/readme
./modules/libOMM/readme
./modules/FDF/readme
./modules/pspio/readme
./modules/escdf/readme
./modules/poke/readme
./modules/sqare-grids-doc/readme
./modules/sqare-ode-doc/readme
./modules/sqare-states-doc/readme
./modules/esl-demo/readme
ESDW San Sebastian 2016
-----------------------
The ESDW in San Sebastian in September 2016 was the starting point for the modules below.
.. toctree::
:glob:
:maxdepth: 1
./modules/Symmetry-Adapted-Wannier-Functions/readme
./modules/Wannier90-TB-Interface/readme
./modules/Non-Collinear-Spin/readme
./modules/Adaptively-Refined-Mesh/readme
./modules/FORD-Documentation-Tool-Integration/readme
./modules/Improvement-Wannier90-Z2pack-Interface/readme
./modules/Improvements-Makefiles/readme
./modules/Use_WS_Distance/readme
./modules/Test-Suite-Travis-CI-Integration/readme
ESDW Lausanne 2018
------------------
The ESDW in Lausanne in February 2018 was the starting point for the modules below.
.. toctree::
:glob:
: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
./modules/ELSI/readme
ESDW Lausanne 2020
------------------
The ESDW in Lausanne in February/March 2020 was the starting point for the modules below.
.. toctree::
:glob:
:maxdepth: 1
./modules/Libxc-in-FHI-AIMS/readme
./modules/PSolver-Integration/readme
./modules/ELSI-RCI-in-DFTB+/readme
Other Modules
-------------
Modules not coming from ESDWs
.. toctree::
:glob:
:maxdepth: 1
./modules/flook/readme
./modules/libgridxc/readme
./modules/libvdwxc/readme
./modules/MatrixSwitchDBCSR/readme
./modules/orbital-free-DFT-with-MaZe/readme
./modules/orbital-free-DFT-with-MaZe-HPC/readme
./modules/orbital-free-DFT-with-NLCG/readme
Additionally, a module from an ESDW of WP4 was more relevant to this Work Package and so
is reported here
.. toctree::
:glob:
:maxdepth: 1
./modules/gpaw-cuda/readme
Pilot Projects
==============
One of primary activity of E-CAM is to engage with pilot projects with industrial
partners. These projects are conceived
together with the partner and typically are to facilitate or improve the scope of
computational simulation within the
partner. The related code development for the pilot projects are open source (where
the licence of the underlying
software allows this) and are described in the modules associated with the pilot
projects.
Below is a list of the modules developed directly within the context of the pilot
projects within E-CAM:
.. toctree::
:glob:
:maxdepth: 1
./modules/Geomoltools/readme
./modules/GRASP_Sampling/readme
./modules/GROMACS_interface/README
./modules/Gaussian_interface/README
./modules/Selectively-Localized-Wannier-Functions/readme
./modules/Differential_Evolution/README
./modules/WLRR/README
./modules/SCDM_WFs/readme
./modules/W90_MaX_collab/readme
./modules/W90_solution_booklet/readme
./modules/FFTXlib/readme
./modules/W90_cube_format_non-orthogonal/readme
./modules/miniPWPP/readme
./modules/PANNA-GVECT/readme
./modules/PANNA-TFR/readme
./modules/PANNA-TRAIN/readme
./modules/PANNA-EVAL/readme
./modules/PANNA-Charges/readme
QMCPack interfaces
------------------
The following modules related to interfaces for the QMCPack code have been produced so
far in the context of an
`associated Pilot Project `_:
.. toctree::
:glob:
:maxdepth: 1
./modules/ESInterfaceBase/readme
./modules/ESHDF5Interface/readme
./modules/ESPWSCFInterface/readme
./modules/QMCQEPack_qepatch/readme
Caesar
------
The following modules related to the development of the `Caesar `_
software package which
calculates the vibrational free energy, and a number of related vibrational
properties, of periodic crystals.
.. toctree::
:glob:
:maxdepth: 1
./modules/caesar/readme
./modules/caesar/documentation_and_testing/readme
./modules/caesar/electronic_structure_interface/readme
./modules/caesar/harmonic/readme
./modules/caesar/anharmonic/readme
.. _E-CAM: https://www.e-cam2020.eu/