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ESL - The Electronic Structure Library

Welcome to ESL — The Electronic Structure Library. A repository and library of routines for electronic structure programs. This is a community-maintained library of software of use for electronic structure simulations. It is an extended library that can be employed by everyone for building their own packages and projects. It consists of entries documenting functionalities. And pieces of code. The ambition of the ESL is to segregate layers of functionality within modules which are general. The library is ...

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ESL - The Electronic Structure Library | esl.cecam.org Reviews

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Welcome to ESL — The Electronic Structure Library. A repository and library of routines for electronic structure programs. This is a community-maintained library of software of use for electronic structure simulations. It is an extended library that can be employed by everyone for building their own packages and projects. It consists of entries documenting functionalities. And pieces of code. The ambition of the ESL is to segregate layers of functionality within modules which are general. The library is ...

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1 main page

2 from esl

3 jump to navigation

4 algorithms

5 interfaces

6 standards

7 standardised

8 and efficient

9 browse entries

10 functionalities

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ESL - The Electronic Structure Library | esl.cecam.org Reviews

https://esl.cecam.org

Welcome to ESL — The Electronic Structure Library. A repository and library of routines for electronic structure programs. This is a community-maintained library of software of use for electronic structure simulations. It is an extended library that can be employed by everyone for building their own packages and projects. It consists of entries documenting functionalities. And pieces of code. The ambition of the ESL is to segregate layers of functionality within modules which are general. The library is ...

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esl.cecam.org

1

Category:Moving atoms - ESL - The Electronic Structure Library

https://esl.cecam.org/mediawiki/index.php/Category:Moving_atoms

Here you find all routines and tools that relate with moving atoms in general, meaning mostly molecular dynamics and geometry relaxation, with the many algorithms and flavours to both. But this theme also includes other functionalities and methods, such as transition-path searching (with or without previous knowledge of destination basin, as in the nudged elastic band for the former, and the dimer method for the latter), or path-integrals. There are three main strategies reflected in ESL for the moment:.

2

Category:Data standards - ESL - The Electronic Structure Library

https://esl.cecam.org/mediawiki/index.php/Category:Data_standards

The entries listed below contain the description of standards for data formats. They may also- but do not need to- contain other descriptions in them, such as tools for handling the formats (I/O library) and their description. Pages in category "Data standards". The following 15 pages are in this category, out of 15 total. ESCDF - Basis sets. ESCDF - Electronic Structure Common Data Format. ETSF File Format Specifications. Unified Pseudopotential Format (UPF). Log in / create account.

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Category:ESL entries - ESL - The Electronic Structure Library

https://esl.cecam.org/mediawiki/index.php/Category:ESL_entries

This page lists all the existing ESL entries. There are six possible categories for entries, which you can read about here. You are welcome to contribute. New entries in any category. Pages in category "ESL entries". The following 61 pages are in this category, out of 61 total. ESCDF - Basis sets. ESCDF - Electronic Structure Common Data Format. ETSF File Format Specifications. Extended software development workshop. FDF - Flexible Data Format. Unified Pseudopotential Format (UPF). Log in / create account.

4

ESL credits - ESL - The Electronic Structure Library

https://esl.cecam.org/mediawiki/index.php/ESL_credits

This is a community effort supported by CECAM. The Centre Européen de Calcul Atomique et Moléculaire. These people have oversight responsibility for the library and its contents, and can act as moderators if needed. Imperial College London, UK. Max Planck Institute for the Structure and Dynamics of Matter, Hamburg, Germany. Euskal Herriko Unibertsitatea/Universidad del País Vasco, Donostia-San Sebastián, Spain. Dominic Tildesley, Director of CECAM, Lausanne, Switzerland. CIC nanoGUNE, Donostia-San Sebast...

5

Recent changes - ESL - The Electronic Structure Library

https://esl.cecam.org/mediawiki/index.php/Special:RecentChanges

Track the most recent changes to the wiki on this page. Changes in last 1. Show new changes starting from 21:03, 24 August 2016. Creating user page for new user.). Uploaded File:File graph GraphVizExtensionDummy dot.png. Generated by the GraphViz extension. Deleted page File:File graph GraphVizExtensionDummy dot.png. Was created by Micael. Retrieved from " http:/ esl.cecam.org/Special:RecentChanges. Log in / create account.

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Links — Abinit

http://www.abinit.org/community/links

PAW atomic data files. Guide for new users. Help file for ABINIT. Tools ( Graphical user interfaces, . ). AbinitGUI is the official Abinit Graphical User Interface that allows you to manage your jobs, create input, pre- and post-process your results. This software is developed in Java and therefore is fully standalone and cross-platform. Abipy is an open-source library for the analysis of the results produced by ABINIT. EXC is an exciton code working in reciprocal space, frequency domain, and using plane...

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ESL - The Electronic Structure Library

Welcome to ESL — The Electronic Structure Library. A repository and library of routines for electronic structure programs. This is a community-maintained library of software of use for electronic structure simulations. It is an extended library that can be employed by everyone for building their own packages and projects. It consists of entries documenting functionalities. And pieces of code. The ambition of the ESL is to segregate layers of functionality within modules which are general. The library is ...

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