openeuler/espresso repository overview

⁠Quick reference

• The official ESPResSo docker image.

• Maintained by: openEuler CloudNative SIG⁠.

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

⁠ESPResSo | openEuler

ESPResSo is a highly versatile software package for performing and analyzing scientific Molecular Dynamics many-particle simulations of "coarse-grained" bead-spring models as they are used in soft-matter research in physics, chemistry and molecular biology. It can be used to simulate systems as for example polymers, liquid crystals, colloids, ferrofluids and biological systems such as DNA and lipid membranes.

⁠Supported tags and respective Dockerfile links

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

⁠Usage

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

• Pull the openeuler/espresso image from docker

  docker pull openeuler/espresso:{Tag}
  

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• Start a espresso instance

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

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• Running Python Scripts

  ESPResSo is controlled via Python scripts. You can run simulation scripts as follows:

  docker run -it --rm -v /path/to/your/script.py:/script.py openeuler/espresso:{Tag} ./pypresso /script.py
  

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• Running in Parallel (MPI)

  For parallel simulations with MPI, use the following command:

  docker run -it --rm openeuler/espresso:{Tag} mpirun --allow-run-as-root -np 4 ./pypresso script.py
  

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  Where 4 is the number of CPU cores to be used.

⁠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.