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@EACcodes Carter group codes

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    17 repositories

    • VASPEmbedding

      Public
      Embedding module for VASP and tools for its use.
      Fortran
      •
      Mozilla Public License 2.0
      •5•8•2•0•Updated Nov 19, 2024Nov 19, 2024

    • EmbeddingIntegralGenerator

      Public
      Generator of embedding integrals in different formats.
      C++
      •
      Mozilla Public License 2.0
      •3•4•0•0•Updated Oct 24, 2023Oct 24, 2023

    • optimizeOERmechanism

      Public
      This repository enables one to enumerate all possible electrocatalytic pathways underlying the oxygen evolution reaction (OER) on a given electrocatalyst surface.
      Python
      •
      GNU General Public License v3.0
      •1•0•0•0•Updated Oct 25, 2020Oct 25, 2020

    • PROFESS

      Public
      PRinceton Orbital-Free Electronic Structure Software
      Fortran
      •15•28•1•0•Updated Jul 19, 2020Jul 19, 2020

    • real-space-electrostatic-sum

      Public
      Jupyter Notebook
      •
      MIT License
      •4•0•0•0•Updated Dec 21, 2019Dec 21, 2019

    • pydmfet

      Public
      python wrapper for dmfet
      Python
      •
      BSD 3-Clause "New" or "Revised" License
      •1•0•0•0•Updated Sep 13, 2019Sep 13, 2019

    • PFET

      Public
      Potential functional embedding theory (new version)
      Fortran
      •0•2•0•0•Updated Jun 11, 2019Jun 11, 2019

    • deft

      Public
      Jupyter Notebook
      •
      BSD 3-Clause "New" or "Revised" License
      •2•0•0•0•Updated Apr 26, 2019Apr 26, 2019

    • local-pseudopotentials

      Public
      Local pseudopotentials for use with orbital-free density functional theory.
      Roff
      •3•1•0•0•Updated Apr 1, 2019Apr 1, 2019

    • DMFET-public

      Public
      DMFET-public
      Fortran
      •0•1•0•0•Updated Aug 21, 2018Aug 21, 2018

    • TigerCI

      Public
      Fortran
      •
      Other
      •2•3•0•0•Updated Jun 13, 2018Jun 13, 2018

    • goLPS

      Public
      globally optimized local pseudopotentials for, in particular, OFDFT calculations
      TeX
      •
      Other
      •1•0•0•0•Updated Jul 19, 2017Jul 19, 2017

    • AIDFT-U

      Public
      Evaluate ab initio the Coulomb and exchange parameters for DFT+U calculations.
      0•0•0•0•Updated Jul 19, 2017Jul 19, 2017

    • EAMpotentials

      Public
      EAM potentials parametrized by the Carter group
      Forth
      •
      Other
      •5•2•0•0•Updated May 4, 2017May 4, 2017

    • libKEDF

      Public
      A BSD3-licensed library for (advanced) KEDFs and their, hopefully advanced, implementation.
      C++
      •
      BSD 3-Clause "New" or "Revised" License
      •0•3•0•0•Updated Apr 15, 2017Apr 15, 2017

    • AbinitEmbedding

      Public
      Modifications to the ABINIT code for embedding simulations
      Fortran
      •
      GNU General Public License v3.0
      •0•1•0•0•Updated Mar 28, 2017Mar 28, 2017

    • BLPSGenerator

      Public
      Fortran
      •
      GNU General Public License v3.0
      •0•1•0•0•Updated Mar 17, 2017Mar 17, 2017