Docker Image with Orca QM Engine

Proper installation of Orca software is sometimes a tricky move, especially if it is intended to use on HPC cluster. This docker image with Orca 5.0.4, xTB, and Crest allows one to easily deploy ready-to-use QM machinery.

Build

Acoording to Orca EULA, I am not allowed to distribute its binaries, so to build the image, you need to:

1. register on Orca Forum and download the dynamically pre-compiled package orca_5_0_4_linux_x86-64_shared_openmpi411.tar.xz.
2. repack the archive under orca.tar.xz filename

   tar -xf orca_5_0_4_linux_x86-64_shared_openmpi411.tar.xz
   mv ./orca_5_0_4_linux_x86-64_shared_openmpi411 ./orca
   tar -cf orca.tar ./orca
   xz -9 orca.tar
   rm -r ./orca

3. add it to orca-5.0.4-micromamba directory

Then having a file orca-5.0.4-micromamba/orca.tar.xz, run the docker build command:

docker build -t orca:5.0.4-micromamba ./orca-5.0.4-micromamba

Run

Once the image is built, it's possible to run computations. To mount data from host filesystem (e.g. ./examples), provide -v /path/to/host/data:/home/orcauser/data -w /home/orcauser/data flags:

docker run -ti --rm -v ./examples:/home/orcauser/data -w /home/orcauser/data orca:5.0.4-micromamba

If xTB or Crest is needed, activate (orca) environment in the container shell:

micromamba activate orca

To run the example computations, run inside the container:

orca ./hydrogen.inp

(Works if examples directory is mounted to the container working directory, see commands above).