globus-labs / mof-generation-at-scale

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• helpers
• 15Apr24-gb
• COO-ligand-fix
• WardLT-patch-1
• add-ci
• add-distribution
• add-mongodb
• add-run-dir
• add_cif2lammps
• add_data_model
• add_hmof
• anchor-C-ids
• aurora-2Apr
• aurora-scale
• aurora-tests
• better-difflinker-train
• cgcnn_pred
• clean-lammps-tests
• close-loop
• colmena-polaris
• colmena_first
• conda-cp2k
• coo-swap-with-large-prompt
• cp2k-ddec
• cp2k-optimize
• ddec-cp2k
• dedicate-training
• dft-in-workflow
• difflinker-ligand-parts-terminologies
• difflinker-polaris
• evaluate-md-runtimes
• fix-ci-lammps
• fix-prompt
• fix-tests
• frontier-cp2k-rebuild-20250520
• full-serial-run
• generativeAI
• graspa-polaris
• harmonize-raspa-clan
• high-capacity-mof-repo
• hmof-baseline
• hyunp2-patch-1
• ignore-cp2k-failure
• infer-hydrogens
• initial_workflow
• install-aurora
• integrate-pwdft
• integrate-raspa
• keceli_mace
• keceli_pwdft
• label-connecting-atoms
• lammps-ml-iap
• lammps-mps
• lammps-polaris
• lammps-ramdisk
• lammps_result_analysis
• larger-prompts
• ligand-rubberbanding
• ligand-template
• mace-cleanup
• mace-polaris
• main
• md-with-mace
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• mof_assembly_code
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• new-aurora-config
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• new-prompts-usage
• new_fragmentation
• octopus
• offload-post-process.py
• one-mpiexec-one-parallel
• pip-pytorch
• polaris-mar25
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• prerelax-mace
• priority-queue
• pwdft-component
• raspa-gcmc
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• sc25
• sc25-artifacts
• simple-workflow
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• sunspot
• sunspot-tests
• sunspot-workflow
• swap-cyano-for-COO
• test-colmena
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• train-changes
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• training-test
• update-baseline
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• use-graspa-sycl
• vary-size
• volume-change
• williamyxl-local-test
• williamyxl-patch-1

Build # 8572058252

Build Type

Pull #97

github

Committed by WardLT

Commit Message

Merge branch 'main' into helpers

Pull Request Pull Request #97: Offload ligand post-processing to idle CPU cores

Run Details

32 of 41 new or added lines in 3 files covered. (78.05%)

4094 of 9904 relevant lines covered (41.34%)

0.41 hits per line