globus-labs / faster-molecular-hessians
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LAST BUILD ON BRANCH main
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coverage: 96.635% (-0.04%) from 96.675%
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Recent builds

Builds Branch Commit Type Ran Committer Via Coverage
7372649128 main Use per-element ML models for local descriptors (#39) * Implement a per-element version of SOAP * Ensuring matrices are on same devices * Scale scaling constants by number of atoms * Use per-atom scaling in train, add patience to trainin... push web-flow github
96.63
7315942373 main Add ability to run ExaChem (#38) * Make the code an optional argument * Add a config for local * Support passing arguments for ExaChem push web-flow github
96.68
7200694506 main Add function which returns the MVN (#37) push web-flow github
97.51
7199024258 main Merge branch 'main' of github.com:globus-labs/faster-molecular-hessians into main push WardLT github
97.48
7174106740 main Add CLI support for approximate Hessians (#35) * Add initial sampler We'll probably use it in our bigger tests anyway * Initial draft of the static thinker * Finish CLI support * Make a log statement less verbose push web-flow github
97.48
7169611409 main Add a simple sampling strategy (#34) No rotations or other nonesense. Just bump each atom push web-flow github
97.28
7141968343 main Add support for radicals (#33) * Add support for radicals * Add missing test file * Fix calculation for required computations * Use methyl radical for tests * Remove outputs push web-flow github
97.25
7133470525 main Test deployment on Theta (#32) * Switch to more compact message, drop calculator * Add Parsl configurations * Make sure ASE settings get propagated to workers * Use semaphore for initial energy push web-flow github
97.2
7130394642 main Add ability to deploy on HPC (#31) * Send whole atoms record back * Run ASE inside a temporary directory Avoid calcualtions from intefering with each other * Test with >1 worker * Add option for loading parsl configuration * Name t... push web-flow github
97.19
7119656703 main Add a dynamic workflow (#30) * Add the workflow function * Add missing fixture * Add a workflow for exact computations * Compute the Hessian with numerical diff * Use that the matrix is symmetric * Add a CLI push web-flow github
97.17
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