DOCK38:Job configuration

There is a proposal for a job configuration file that can be used to manage LSD jobs in DOCK 3.8

Here is a sample file:

queue:
  preset: aws
  aws_secret_key: 1234j1hb3fkluicaosq23odfqq34r==+
  aws_access_key: ADFJOP134FDASJI
  aws_region: us-east-1

lsd:
  base: s3://btingleprodbucket/lsd/campaign1
  name: h17
  dockfiles: /nfs/home/btingle/dockfiles
  sdi: z22://h17m500-h17p390/db2
  top:
    n: 300000

• there are two blocks (so far)
  • queue controls on *what* platform the job runs. valid options are: aws, oci, gcp, local
  • lsd controls *how* the job runs on that platform. particularly *which* molecules.

There will be a command line tool to assist in the preparation of the Dock_config.txt file, but it can also be prepared manually. The philosophy of this design is to be lightweight, with minimal complexity and simple syntax. The goals are to

• reduce the chance of operator blunders due to typos, potentially costing $$$.
• simplify the LSD experience for non-experts
• provide a unified interface for all platforms, including the cloud
• allow for reporting tools to assess completion, restart failed jobs, document the job, etc.