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OpenCPMD

OpenCPMD is a community of developers and users of the CPMD program that formed after it was made freely available under the MIT license in 2022.

OpenCPMD

OpenCPMD is a community of developers and users of the CPMD program that formed after the code was made freely available under the MIT license in 2022. Present members (in alphabetic order): Mauro Boero, Jógvan Magnus Haugaard Olsen, Takashi Ikeda, Emiliano Ippoliti, Tobias Klöffel, Davide Mandelli, Gerald Mathias, Bernd Meyer, Ari Paavo Seitsonen.

What is CPMD?

The CPMD code is a parallelized plane wave / pseudopotential implementation of Density Functional Theory, particularly designed for ab-initio molecular dynamics (although it includes many more functionalities and methods).

History

The development of CPMD started in 1990 by a team of researchers at IBM Research Zurich. Between 1994 and 2001, the CPMD code was jointly developed between IBM and the Max Planck Institute. In 2001, a consortium has been established in order to coordinate the development and distribution of the CPMD code. The consortium was a virtual organization that comprised all the users and developers of the CPMD code around the world.  This organization was coordinated by Alessandro Curioni (IBM) and  was founded by Prof. Michele Parrinello (USI) and Prof. Wanda Andreoni (EPFL). Many members of the CPMD consortium (http://www.cpmd.org/) contributed to the code in its present form, mainly: Juerg Hutter, Mauro Boero, Alessandro Curioni, Mark Tuckerman, Ivano Tavernelli, Axel Kohlmeyer, Nisanth Nair, Ari Paavo Seitsonen, Wolfram Quester, Dominik Marx, Valery Weber, Teodoro Laino, Takashi Ikeda, Ali Alavi, Michiel Sprik, Jochen Blumberger.

In 2022, IBM made the CPMD code freely available on GitHub under the MIT License.

Copyright Notice

The CPMD program is © 1990-2022 by IBM Corp. and © 1994-2001 by Max Planck Institute, Stuttgart.

Public Repositories

  • CPMD: main CPMD code (MIT License)
  • Addons: Additional packages part of the CPMD distribution (MIT License)
  • Tests: collection of input test files with production defaults (MIT License)
  • Regtests: regression tests for the quality control/assurance of CPMD (MIT License). Requires the download of the CPQA package.
  • cpqa: quality assurance code originally developed for CP2K and customized for CPMD (GPL v.3)
  • Pseudopotentials Extended Library: Avaliable tested pseudopotentials (M. Boero)
  • GTH pseudopotentials: Available GTH pseudopotentials (M. Boero)
  • Quick Tutorial: A quick tutorial about input and output files of CPMD.

Pinned Loading

  1. GTH-pseudopotentials GTH-pseudopotentials Public

    Collection of Goedecker-Teter-Hutter pseudopotentials for all elements (by M. Boero)

    1

  2. pseudopotentials-extended-library pseudopotentials-extended-library Public

    Collection of benchmarked pseudopotentials for the CPMD code (README included in the package)

    1

Repositories

Showing 10 of 10 repositories
  • .github Public Forked from CPMD-code/.github

    Repository for CPMD-code Organization

    OpenCPMD/.github’s past year of commit activity
    0 1 0 0 Updated Oct 25, 2024
  • cpqa Public Forked from CPMD-code/cpqa

    CP Quality Assurance (part of the CP2K distribution)

    OpenCPMD/cpqa’s past year of commit activity
    Python 0 GPL-3.0 1 0 0 Updated Sep 25, 2024
  • CPMD Public Forked from CPMD-code/CPMD

    The CPMD code is a parallelized plane wave / pseudopotential implementation of Density Functional Theory, particularly designed for ab-initio molecular dynamics.

    OpenCPMD/CPMD’s past year of commit activity
    Fortran 1 MIT 13 4 0 Updated Sep 17, 2024
  • Quick-Tutorial Public

    A (not so) random walk across the input and output files of CPMD

    OpenCPMD/Quick-Tutorial’s past year of commit activity
    0 0 0 0 Updated Jun 28, 2024
  • Addons Public Forked from CPMD-code/Addons

    Additional packages developed by the CPMD community and part of the CPMD distribution

    OpenCPMD/Addons’s past year of commit activity
    Fortran 0 MIT 2 0 0 Updated Mar 22, 2024
  • GTH-pseudopotentials Public

    Collection of Goedecker-Teter-Hutter pseudopotentials for all elements (by M. Boero)

    OpenCPMD/GTH-pseudopotentials’s past year of commit activity
    0 1 0 0 Updated Feb 21, 2024
  • pseudopotentials-extended-library Public

    Collection of benchmarked pseudopotentials for the CPMD code (README included in the package)

    OpenCPMD/pseudopotentials-extended-library’s past year of commit activity
    0 1 0 0 Updated Feb 21, 2024
  • Benchmarks Public

    Benchmark input files for openCPMD

    OpenCPMD/Benchmarks’s past year of commit activity
    0 MIT 1 0 0 Updated Aug 20, 2023
  • Tests Public Forked from CPMD-code/Tests

    Test suite for the CPMD distribution

    OpenCPMD/Tests’s past year of commit activity
    Roff 0 MIT 1 0 0 Updated Jan 3, 2023
  • Regtests Public Forked from CPMD-code/Regtests

    Regression tests for the CPMD distribution

    OpenCPMD/Regtests’s past year of commit activity
    Visual Basic .NET 0 MIT 3 0 0 Updated Jan 3, 2023