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Challenge problem integration for State Set --> submissions --> run generation #8

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ipendlet opened this issue Nov 7, 2018 · 1 comment

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@ipendlet
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ipendlet commented Nov 7, 2018

The challenge problem requires that an initial state set of the maximum accessible physical space is generated, relevant physical features and chemical descriptors are pulled in and a training set and state set are generated for distribution of each weekly amine. A new feature is needed to also take in the request and add them to the robot file.

Thoughts:
Is it worth merging the entire data workup code with the front end in order to do training set generation / state set generation in line? There are many redundant functions. A separate command could be used to run the other portion of the code using the same execution script or some modified version of the execution script. (Aka, ignore all of the data entry but go through an entirely different pathway in the code?) Or should the code just pull the relevant functions but the code bases remain separate? This would require updating both whenever the dataworkup side of the code gets changed. Alternatively, the dataworkup could be a subdirectory of this code which is executed as part of the challenge problem?
Overview of the planned changes for the code for CP runs:
Phase 1:

  1. Run should generate a normal run folder, but augmented with "challenge problem files" including: state set, experimental data entry, but with blank values, log file, crystal workup with the appropriate number of well, and a script file that can be used to parse the appropriate information during the second phase of the run
  2. The output of the run should be the new folder of the challenge problem run as well as a link to the relevant submissions directory
    Phase 2:
  3. Argparse terminal command to execute phase 2 based on the challenge problem uid
  4. Generate the robot file for the run, fill in the experimental data entry portion of the folder (similar pathways and execution only the submissions are used as a portion of the submitted runs and the remainder are randomized (nothing is added if the submissions fill the tray)
  5. Send a separate additional log file for the second execution.
@ipendlet
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Put UID of generated WF file in teh stateset header. Save a copy of this file to the google drive (publicly viewable) and leave for later use. Closed loop will take the template file, generate the run from the experimental template file and fill in the volume entries use the lookup of the link. Alternatively, we could remove the link entirely and just regenerate the stateset from the template.

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