Skip to content
@CPMD-code

Car-Parrinello Molecular Dynamics

What is CPMD ?

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

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).

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

Copyright Notice

The CPMD program is © 1990-2023 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)

Popular repositories

  1. CPMD Public

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

    Fortran 7 5

  2. .github Public

    Repository for CPMD-code Organization

    2

  3. Addons Public

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

    Fortran

  4. Tests Public

    Test suite for the CPMD distribution

    Roff

  5. Regtests Public

    Regression tests for the CPMD distribution

    Visual Basic .NET

  6. cpqa Public

    CP Quality Assurance (part of the CP2K distribution)

    Python

Repositories

  • CPMD Public

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

    Fortran 7 MIT 5 3 1 Updated Jan 24, 2023
  • clabot-config Public

    CLA bot configuration for CPMD.

    0 1 0 0 Updated Jan 13, 2023
  • .github Public

    Repository for CPMD-code Organization

    2 0 0 0 Updated Jan 3, 2023
  • Tests Public

    Test suite for the CPMD distribution

    Roff 0 MIT 0 0 0 Updated Jan 3, 2023
  • Regtests Public

    Regression tests for the CPMD distribution

    Visual Basic .NET 0 MIT 0 0 0 Updated Jan 3, 2023
  • Addons Public

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

    Fortran 0 MIT 0 0 0 Updated Jan 3, 2023
  • cpqa Public

    CP Quality Assurance (part of the CP2K distribution)

    Python 0 GPL-3.0 0 0 0 Updated Dec 23, 2022

Most used topics

Loading…