atompaw

The docker image for running the atompaw code to generate pseudopotentials.

How to use the image

The input for the atompaw code should be prepared first, check the atompaw documentation for more information.

To run the atompaw code using this image with the input file input.in:

docker run -i -v $PWD:/workdir:rw -w /workdir -u $(id -u ${USER}):$(id -g ${USER}) ghcr.io/pspgen/atompaw:latest sh -c "atompaw < input.in"

How to build the image locally

First, clone the repository:

git clone https://github.com/pspgen/atompaw.git

Then, build the image:

cd build-machine
docker buildx bake -f docker-bake.hcl -f build.json --load

You'll see the image pspgen/atompaw:latest in your local docker images by running docker images.

The versions of libraries and compilers are defined in the build.json.