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feat: integrate molli-frontend + mmli-backend #61

Merged
merged 3 commits into from
Sep 18, 2024
Merged

feat: integrate molli-frontend + mmli-backend #61

merged 3 commits into from
Sep 18, 2024

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bodom0015
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@bodom0015 bodom0015 commented Sep 6, 2024 •
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Problem

mmli-job-manager no longer sends notification email upon success or failure of CLEAN/MOLLI jobs

Approach

  • feat: integrate molli-frontend + mmli-backend
    • replaces the legacy mmli-job-manager with the new backend mmli-backend
  • fix: use same MINIO credentials for prejob + postjob

How to Test

Must be tested with moleculemaker/molli-frontend#59

  1. Navigate to https://molli.frontend.staging.mmli1.ncsa.illinois.edu/configuration
  2. Download & unzip MOLLI-input-files.zip
  3. Upload CORES File: BOX_cores_test_1.cdxml
  4. Upload SUBS File: BOX_substituents_test_1.cdxml
  5. Click on "Get the MOLLI result"
  6. Wait for job to complete
    • You should see the results page load and displays visualizations from your current job

@bodom0015 bodom0015 changed the title feat: add MOLLI support feat: integrate molli-frontend + mmli-backend Sep 6, 2024
@bodom0015 bodom0015 mentioned this pull request Sep 6, 2024
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@bodom0015 bodom0015 mentioned this pull request Sep 18, 2024
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@bodom0015 bodom0015 merged commit b1f9b59 into main Sep 18, 2024
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@chasing311 chasing311 chasing311 approved these changes

@matthewberry matthewberry Awaiting requested review from matthewberry

@ckouder ckouder Awaiting requested review from ckouder

@David-Bianchi David-Bianchi Awaiting requested review from David-Bianchi

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@bodom0015 @chasing311