diff --git a/README.rst b/README.rst index aad741b..a321f82 100644 --- a/README.rst +++ b/README.rst @@ -50,6 +50,24 @@ Features .. _tables: https://molssi-seamm.github.io/table_step/index.html +seamm-mopac Docker image +------------------------ +There is a Docker image available for the SEAMM MOPAC plug-in for running mopac. It is +available at + +.. code-block:: bash + + ghcr.io/molssi-seamm/seamm-mopac:latest + +It can also be run standalone with the following command: + +.. code-block:: bash + + docker run --rm -v $PWD:/home ghcr.io/molssi-seamm/seamm-mopac:latest + +where `` is the input file for the MOPAC calculation. By default, the input +file is `mopac.dat`. The output files will be written to the current directory. + Acknowledgements ---------------- diff --git a/devtools/docker/Dockerfile b/devtools/docker/Dockerfile index 3db19f6..37a7afc 100644 --- a/devtools/docker/Dockerfile +++ b/devtools/docker/Dockerfile @@ -4,5 +4,6 @@ COPY ./environment.yml /root/environment.yml RUN mamba env update -f /root/environment.yml +WORKDIR /home ENTRYPOINT ["mopac"] CMD ["mopac.dat"]