globus-labs / mof-generation-at-scale / 14340946699

Builds Branch Commit Type Ran Committer Via Coverage
14340946699 main Use mpiexec for all lammps nodes, limit helpers to a few (#182) push web-flow github
41.04
14340682782 one-mpiexec-one-parallel Use mpiexec for all lammps nodes, limit helpers to a few Pull #182 WardLT github
41.04
14340671299 one-mpiexec-one-parallel Do not pickle ProxyStore Store objects (#181) * Tweak workflow settings for Aurora (#178) * Increase maximum number of parallel jobs, add PATH * Convert path to string before storing * Look for chargemol share path based on chargemol path * F... push web-flow github
41.02
14324079165 prerelax-mace Cache MACE models into CPU memory when not used push WardLT github
41.04
14317366629 main Do not pickle ProxyStore Store objects (#181) * Tweak workflow settings for Aurora (#178) * Increase maximum number of parallel jobs, add PATH * Convert path to string before storing * Look for chargemol share path based on chargemol path * F... push web-flow github
41.02
14317135264 test-difflinker-stream Change how we send the store There is a lock in newer versions of ProxyStore which prevents sending the function via Pickle and likely causes problems when sending the function via other methods See: https://github.com/proxystore/proxystore/comm... Pull #181 WardLT github
41.02
14316754558 test-difflinker-stream Tweak workflow settings for Aurora (#178) * Increase maximum number of parallel jobs, add PATH * Convert path to string before storing * Look for chargemol share path based on chargemol path * Flake8 fixes * Had the logic backwards * Use noh... Pull #181 WardLT github
40.96
14296318359 main Merge cf08644a6 into fc9cc527c Pull #179 web-flow github
40.4
14309276966 main Tweak workflow settings for Aurora (#178) * Increase maximum number of parallel jobs, add PATH * Convert path to string before storing * Look for chargemol share path based on chargemol path * Flake8 fixes * Had the logic backwards * Use noh... push web-flow github
40.84
14229279579 main Tweak workflow settings for Aurora (#178) * Increase maximum number of parallel jobs, add PATH * Convert path to string before storing * Look for chargemol share path based on chargemol path * Flake8 fixes * Had the logic backwards * Use noh... push web-flow github
40.84
14229038221 aurora-2Apr Tweak runtime parameters - Fewer GCMC steps - Fewer DFT steps - Fewer nodes for AI Pull #178 WardLT github
40.84
14228274688 aurora-2Apr Use nohup when launching workers to free parallel deployer Pull #178 WardLT github
40.84
14226071802 aurora-2Apr Convert path to string before storing Pull #178 WardLT github
40.83
14225223010 aurora-2Apr Increase maximum number of parallel jobs, add PATH Pull #178 WardLT github
40.83
14221973731 main Modify launch script to work with updated Thinker (#176) * Test running all simulations * Fix raspa2 tests * Overhaul the run script * Update the Aurora configuration * Fixed how we mark computations as in progress * Update run instructions ... push web-flow github
40.83