globus-labs / mof-generation-at-scale

39%

LAST BUILD ON BRANCH main

branch: SELECT

CHANGE BRANCH

x

Sync Branches

• No branch selected
• 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
• cp2k-optimize
• ddec-cp2k
• dedicate-training
• dft-in-workflow
• difflinker-ligand-parts-terminologies
• difflinker-polaris
• fix-prompt
• fix-tests
• 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-raspa
• keceli_mace
• 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
• multifi-mofa
• multifi-retrain
• new-difflinker-model
• new-prompts-usage
• new_fragmentation
• octopus
• pip-pytorch
• polaris-mar25
• 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
• update-template
• vary-size
• volume-change
• williamyxl-local-test
• williamyxl-patch-1

Build # 13899512377

Build Type

push

github

Committed by web-flow

Commit Message

Update environments and run scripts for Polaris (#159)

* Rebuild the environment file for polaris

* Add a specific documentation page for polaris

Collapse all of the LAMMPS and CP2K builds into a single file.

* Deduplicate build instructions

* Add CP2K run instructions

* Build without SIRIUS support

We don't use it anyway

* Update component tests for new env

* Move back to colmena 0.6, install redis

* Fix bug in sorting between generate, process tasks

* Update Parsl config to rely on MPS

Thanks, @cms21

* Remove colmena from the logging

Run Details

6 of 10 new or added lines in 3 files covered. (60.0%)

3469 of 8877 relevant lines covered (39.08%)

0.39 hits per line