Added singularity file and README

[davidhemp]

It is common for Docker to not be allowed on HPC systems but they often have Singularity so I have converted the Docker file into a Singularity build file.

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[davidhemp]

@googlebot I fixed it.

[miesav]

Good one! We came up with a similar solution. Just be careful about how alphafold is called. Singularity uses home as the initial directory by default. The Dockerfile uses /app/alphafold as workdir. alphafold/common/residue_constants.py might not be able to find stereo_chemical_props.txt:

https://github.com/deepmind/alphafold/blob/b88f8dacef5d94e4d3d49613d08523feb20caec1/alphafold/common/residue_constants.py#L405-L408

[rjgildea]

Good one! We came up with a similar solution. Just be careful about how alphafold is called. Singularity uses home as the initial directory by default. The Dockerfile uses /app/alphafold as workdir. alphafold/common/residue_constants.py might not be able to find stereo_chemical_props.txt:

https://github.com/deepmind/alphafold/blob/b88f8dacef5d94e4d3d49613d08523feb20caec1/alphafold/common/residue_constants.py#L405-L408

See #69 for a potential fix/workaround for this issue.

[Augustin-Zidek]

Unfortunately we don't have the capacity to maintain and support Singularity. We added a link in the README to the two AlphaFold issues that have links to third party repositories with Singularity definition files (#10 and #24).