globus-labs / mof-generation-at-scale

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LAST BUILD ON BRANCH integrate-raspa

branch: integrate-raspa

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• integrate-raspa
• 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
• helpers
• high-capacity-mof-repo
• hmof-baseline
• hyunp2-patch-1
• ignore-cp2k-failure
• infer-hydrogens
• initial_workflow
• install-aurora
• integrate-pwdft
• 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
• mini-app-dev
• mof_assembly_code
• more-backlog
• more-tests
• multifi-mofa
• multifi-retrain
• new-aurora-config
• new-difflinker-model
• new-prompts-usage
• new_fragmentation
• octopus
• offload-post-process.py
• one-mpiexec-one-parallel
• pip-pytorch
• polaris-mar25
• polaris-multi-train
• prerelax-mace
• priority-queue
• pwdft-component
• raspa-gcmc
• remove-serial
• restart-md
• sc25
• sc25-artifacts
• simple-workflow
• streaming-mofs
• sunspot
• sunspot-tests
• sunspot-workflow
• swap-cyano-for-COO
• test-colmena
• test-difflinker-stream
• train-changes
• train-on-raspa
• training-test
• update-baseline
• update-lammps
• update-launcher
• update-template
• use-graspa-sycl
• vary-size
• volume-change
• williamyxl-local-test
• williamyxl-patch-1

Build # 8630074088

Build Type

Pull #121

github

Committed by WardLT

Commit Message

Add RASPA after partial charges complete

Pull Request Pull Request #121: Integrate RASPA into workflow

Run Details

7 of 7 new or added lines in 1 file covered. (100.0%)

4416 of 9591 relevant lines covered (46.04%)

0.46 hits per line