globus-labs / mof-generation-at-scale

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main: 46%

LAST BUILD ON BRANCH cp2k-ddec

branch: cp2k-ddec

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

Build # 8561475538

Build Type

Pull #73

github

Committed by WardLT

Commit Message

Separate chargemol into separate function

Pull Request Pull Request #73: Add interface for CP2K computations

Run Details

52 of 57 new or added lines in 1 file covered. (91.23%)

4166 of 9963 relevant lines covered (41.81%)

0.42 hits per line