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Physical Sciences Data Infrastructure (PSDI)

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  1. aiida-gromacs aiida-gromacs Public

    A GROMACS plugin for AiiDA

    Python 6 3

  2. aiida-amber aiida-amber Public

    An Amber plugin for AiiDA

    Python 1

  3. aiida-with-gromacs aiida-with-gromacs Public

    This repository contains docker build images for a multiarch container that is designed to simplify the process of using AiiDA and GROMACS

    Dockerfile

  4. aiida-testbase aiida-testbase Public

    This repository contains the a base image for building a test environment with python, conda, and mamba installed for use with testing aiida plugins.

    Dockerfile

  5. aiida-mlip aiida-mlip Public

    Forked from stfc/aiida-mlip

    machine learning interatomic potentials aiida plugin

    Python

  6. janus-core janus-core Public

    Forked from stfc/janus-core

    Python

Repositories

Showing 9 of 9 repositories
  • aiida-mlip Public Forked from stfc/aiida-mlip

    machine learning interatomic potentials aiida plugin

    PSDI-UK/aiida-mlip’s past year of commit activity
    Python 0 BSD-3-Clause 4 0 0 Updated Aug 1, 2024
  • janus-core Public Forked from stfc/janus-core
    PSDI-UK/janus-core’s past year of commit activity
    Python 0 BSD-3-Clause 6 0 0 Updated Aug 1, 2024
  • aiida-amber Public

    An Amber plugin for AiiDA

    PSDI-UK/aiida-amber’s past year of commit activity
    Python 0 MIT 1 1 0 Updated Jul 25, 2024
  • aiida-gromacs Public

    A GROMACS plugin for AiiDA

    PSDI-UK/aiida-gromacs’s past year of commit activity
    Python 6 MIT 3 4 0 Updated Jul 25, 2024
  • aiida-testbase Public

    This repository contains the a base image for building a test environment with python, conda, and mamba installed for use with testing aiida plugins.

    PSDI-UK/aiida-testbase’s past year of commit activity
    Dockerfile 0 MIT 0 0 0 Updated Jul 24, 2024
  • janus-tutorials Public Forked from stfc/janus-tutorials
    PSDI-UK/janus-tutorials’s past year of commit activity
    Jupyter Notebook 0 BSD-3-Clause 4 0 0 Updated Jun 18, 2024
  • ccpnc-database Public Forked from CCP-NC/ccpnc-database

    PSDI-UK fork copy of CCP-NC magres database repository

    PSDI-UK/ccpnc-database’s past year of commit activity
    Python 0 3 0 0 Updated Jun 17, 2024
  • aiidalab-docker-stack Public Forked from aiidalab/aiidalab-docker-stack

    Docker images with the basic software stack for AiiDAlab

    PSDI-UK/aiidalab-docker-stack’s past year of commit activity
    Shell 0 14 0 0 Updated Apr 9, 2024
  • aiida-with-gromacs Public

    This repository contains docker build images for a multiarch container that is designed to simplify the process of using AiiDA and GROMACS

    PSDI-UK/aiida-with-gromacs’s past year of commit activity
    Dockerfile 0 MIT 0 5 0 Updated Jan 16, 2024

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