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Solvers for quantum atomic radial equations
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Solvers for quantum atomic radial equations
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Poke, salade de poisson, is a solver for the Poisson equation designed for electronic structure codes. It is currently under early stages of development. (Logo image by Foodista: https://www.flickr.com/photos/foodista/15302773489)
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The E-CAM Library is a collection of software, applications and tools relevant to the target research community of E-CAM.
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Library implementing the orbital minimization method for solving the Kohn-Sham equation as a generalized eigenvalue problem. Please note that this is a mirror of https://gitlab.com/ElectronicStructureLibrary/omm-bundle.
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Library for the orbital minimization method (OMM) for solving the Kohn-Sham equation.
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Wrap around the EasyBuild bootstrap script for systems without the module command
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Potential Energy Surface Library
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Deliverable 2.1 to be submitted before 30/10/2016
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This repository is home to the modules that are generated by the Classical MD work package (including from ESDWs, post-docs and other sources).
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This repository is home to the modules that are generated by the Electronic Structure work package (including from ESDWs, post-docs and other sources).
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This repository is home to the modules that are generated by the Electronic Structure work package (including from ESDWs, post-docs and other sources).
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Fortran codes to manipulate molecular geometries
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This repository is home to the modules that are generated by the Quantum Dynamics work package (including from ESDWs, post-docs and other sources).
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This repository is home to the modules that are generated by the Classical MD work package (including from ESDWs, post-docs and other sources).
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This repository is home to the modules that are generated by the Classical MD work package (including from ESDWs, post-docs and other sources).
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This repository is home to the modules that are generated by the Classical MD work package (including from ESDWs, post-docs and other sources).