Get QMEAN docker instance working locally

[sillitoe]

Motivation:

We need to automatically generate QMEAN scores for each incoming model.

Suggested approach:

• Get QMEAN docker instance working locally -- https://git.scicore.unibas.ch/schwede/QMEAN/-/tree/develop/docker
• Make sure this docker can be accessed from within the main docker instance -- https://stackoverflow.com/a/33003273/821642
• Make sure this file is generated as part of the Tasks

[sillitoe]

Currently getting an error when running the basic QMEAN example:

$ docker -v run --workdir $(pwd) -v $(pwd):$(pwd) \
  -v $PATH_TO_LOCAL_UNICLUST:/uniclust30 \
  registry.scicore.unibas.ch/schwede/qmean:4.2.0 run_qmean.py model.pdb --method QMEAN

Error:

Traceback (most recent call last):
  File "<string>", line 1, in <module>
  File "<string>", line 89, in <module>
  File "/qmean/run_qmean.py", line 1035, in <module>
    _main()
  File "/qmean/run_qmean.py", line 1014, in _main
    args.datefilter,
  File "/qmean/run_qmean.py", line 691, in __init__
    self._do_seqres_features(workdir, uniclust30, qmtldir, datefilter)
  File "/qmean/run_qmean.py", line 728, in _do_seqres_features
    datefilter,
  File "/qmean/run_qmean.py", line 261, in _seqanno
    a3m = hh.BuildQueryMSA(uniclust30)
  File "/usr/local/lib64/python3.6/site-packages/ost/bindings/hhblits3.py", line 589, in BuildQueryMSA
    raise RuntimeError('Building query profile failed, no output')
RuntimeError: Building query profile failed, no output

Details here:

https://gist.github.com/sillitoe/85c18bd05eb027771f7fd8cca67e2548

(asked Bienchen for help)