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metamr

Meta-stuff for the MR family.

Docker images

The images are organized by folder:

  • circleci_ubuntu-20.04 is the image used to test MRChem and MRCPP
  • circleci_ubuntu-18.04 is the older image used to test MRChem and MRCPP
  • circleci_ubuntu-18.04-conda is the image used to test VAMPyR

The image used on CircleCI for testing is built automatically with GitHub actions. You can download it locally with:

docker pull ghcr.io/mrchemsoft/metamr/circleci_ubuntu-18.04

and then get a shell inside the container with

docker run -it metamr/circleci_ubuntu18.04

This can be useful to troubleshoot CI failures.

We also provide another image to run MRChem directly. You can run it with:

docker run ghcr.io/mrchemsoft/metamr/mrchem_ubuntu18.04 </path/to/input/file>