openeuler/qmcpack repository overview

⁠Quick reference

• The official qmcpack docker image.

• Maintained by: openEuler CloudNative SIG⁠.

• Where to get help: openEuler CloudNative SIG⁠, openEuler⁠.

⁠qmcpack | openEuler

Current qmcpack docker images are built on the openEuler⁠. This repository is free to use and exempted from per-user rate limits.

QMCPACK is an open-source production-level many-body ab initio Quantum Monte Carlo code for computing the electronic structure of atoms, molecules, and solids with full performance portable GPU support. It's an acronym for Quantum Monte Carlo Package.

⁠Supported tags and respective Dockerfile links

The tag of each qmcpack docker image is consist of the version of qmcpack and the version of basic image. The details are as follows

⁠Usage

In this usage, users can select the corresponding {Tag} based on their requirements.

• Pull the openeuler/qmcpack image from docker

  docker pull openeuler/qmcpack:{Tag}
  

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• Start a qmcpack instance

  docker run -it --rm openeuler/qmcpack:{Tag}
  

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• Run a simulation with custom resources

  docker run -it --rm openeuler/qmcpack:{Tag} mpirun -np <N> bin/qmcpack <input_file.xml>
  

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  The openeuler/qmcpack image is used to verify the integration between the upstream qmcpack version and openEuler.

⁠Question and answering

If you have any questions or want to use some special features, please submit an issue or a pull request on openeuler-docker-images⁠.