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2022-09-01T19:01:09Z

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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:

<pre>
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
</pre>

* 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.

[[Category:DOCK38]]
[[Category:Cloud]]
[[Category:AWS]]
[[Category:Job_control]]

DOCK38:Job configuration - Revision history

Frodo: asdf