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cluster.py output flags fail if no directory is specified #149

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justinrporter opened this issue Dec 17, 2018 · 0 comments

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bug

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justinrporter commented Dec 17, 2018 •

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If a directory is not specified, then cluster.py fails at the output stage. This is v. bad.

This fails:

python ~/modules/enspara/apps/cluster.py \
  --trajectories trajectory-*.xtc \
  --topology fs-peptide.pdb \
  --algorithm khybrid \
  --cluster-number 20 \
  --subsample 10 \
  --atoms '(name N or name C or name CA)' \
  --distances fs-khybrid-clusters0020-distances.h5 \
  --center-features fs-khybrid-clusters0020-centers.pickle \
  --assignments fs-khybrid-clusters0020-assignments.h5

but this does not:

python ~/modules/enspara/apps/cluster.py \
  --trajectories trajectory-*.xtc \
  --topology fs-peptide.pdb \
  --algorithm khybrid \
  --cluster-number 20 \
  --subsample 10 \
  --atoms '(name N or name C or name CA)' \
  --distances ./fs-khybrid-clusters0020-distances.h5 \
  --center-features ./fs-khybrid-clusters0020-centers.pickle \
  --assignments ./fs-khybrid-clusters0020-assignments.h5

justinrporter added the bug label

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