globus-labs / mof-generation-at-scale

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LAST BUILD ON BRANCH cp2k-optimize

branch: cp2k-optimize

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• cp2k-optimize
• 15Apr24-gb
• COO-ligand-fix
• WardLT-patch-1
• add-ci
• add-mongodb
• add-run-dir
• add_cif2lammps
• add_data_model
• add_hmof
• anchor-C-ids
• cgcnn_pred
• clean-lammps-tests
• close-loop
• colmena-polaris
• colmena_first
• conda-cp2k
• coo-swap-with-large-prompt
• cp2k-ddec
• ddec-cp2k
• dedicate-training
• dft-in-workflow
• difflinker-ligand-parts-terminologies
• difflinker-polaris
• fix-prompt
• fix-tests
• full-serial-run
• generativeAI
• helpers
• high-capacity-mof-repo
• hmof-baseline
• hyunp2-patch-1
• ignore-cp2k-failure
• infer-hydrogens
• initial_workflow
• integrate-raspa
• label-connecting-atoms
• lammps-mps
• lammps-polaris
• lammps-ramdisk
• lammps_result_analysis
• larger-prompts
• ligand-rubberbanding
• ligand-template
• main
• mini-app-dev
• mof_assembly_code
• more-backlog
• more-tests
• new-difflinker-model
• new-prompts-usage
• new_fragmentation
• octopus
• priority-queue
• raspa-gcmc
• remove-serial
• simple-workflow
• streaming-mofs
• sunspot
• sunspot-tests
• sunspot-workflow
• swap-cyano-for-COO
• test-colmena
• train-changes
• train-on-raspa
• training-test
• update-lammps
• vary-size
• volume-change
• williamyxl-local-test
• williamyxl-patch-1

Build # 8614136021

Build Type

Pull #106

github

Committed by web-flow

Commit Message

Merge e4e67683a into f1acd7f5a

Pull Request Pull Request #106: Add optimization as an option for CP2K

Run Details

17 of 26 new or added lines in 1 file covered. (65.38%)

3 existing lines in 1 file now uncovered.

4172 of 10026 relevant lines covered (41.61%)

0.42 hits per line