globus-labs / mof-generation-at-scale

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LAST BUILD ON BRANCH cp2k-ddec

branch: cp2k-ddec

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• cp2k-ddec
• 15Apr24-gb
• COO-ligand-fix
• WardLT-patch-1
• add-ci
• add-distribution
• add-mongodb
• add-run-dir
• add_cif2lammps
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• add_hmof
• anchor-C-ids
• aurora-2Apr
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• conda-cp2k
• coo-swap-with-large-prompt
• 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
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• generativeAI
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• hyunp2-patch-1
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• 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
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• more-backlog
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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
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• pwdft-component
• raspa-gcmc
• remove-serial
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• sc25
• sc25-artifacts
• simple-workflow
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• sunspot
• sunspot-tests
• sunspot-workflow
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• test-colmena
• test-difflinker-stream
• train-changes
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• training-test
• update-baseline
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• use-graspa-sycl
• vary-size
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• williamyxl-local-test
• williamyxl-patch-1

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