Building runtime image

We switched from Docket to Singularity containers to run the validation pipeline.

To build the image:

1. Navigate to the directory holding Singularity.def file: cd IHMValidation/docker
2. Download ATSAS .deb package for Ubuntu 22.04 and put into the same directory. The current pipeline was tested with ATSAS-3.2.1 but newer versions should work too.
3. Select an appropriate timezone. For example America/Los_Angeles
4. Build the image: singularity build --build-arg TZ=America/Los_Angeles --build-arg ATSAS=./ATSAS-3.2.1-1_amd64.deb ihmv_$(date +%Y%m%d).sif Singularity.def which will generate a .sif image using current date as a nametag (i.e. ihmv_20240227.sif)

NB 1: It takes about ~25 minutes on a modern workstation to build the image from scratch.

NB 2: Due to the Molprobity's rolling release model we can't freeze Molprobity version thus we can't guarantee the IHMValidation package will work with a freshly-built image.