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Electrostatics / apbs-aws

APBS in an AWS environment
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Explore upgrading PDB2PQR version #98

Closed Eo300 closed 3 years ago

Eo300 commented 3 years ago

Explore upgrading PDB2PQR version to version 3. This should allow us to reduce the image build time since the software could be installed via PIP and keep everything within Python 3.

Tasks Needed:

  1. Update Dockerfile to install PDB2PQR 3.1.0
  2. Update Job Service to support new version
  3. Make sure job_control.py uses correct command
  4. Update frontend to support new version (see Electrostatics/apbs-web#2)