globus-labs / faster-molecular-hessians / 7400068738

Builds Branch Commit Type Ran Committer Via Coverage
7400068738 aurora Add configuration which runs >1 ExaChem at a time push WardLT github
96.68
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
7358247014 per-element Add lengthscale as option, remove HPO from notebook Pull #39 WardLT github
97.41
7358247070 per-element Merge a4bf93885 into 0033eb944 Pull #39 web-flow github
96.63
7340774498 per-element Bug fix: Only scale forces one I scaled the energy, so I don't need to scale the derivatives of energy wrt descriptors Pull #39 WardLT github
97.41
7331450167 per-element Use per-atom scaling in train, add patience to training Pull #39 WardLT github
97.37
7323724504 per-element Scale scaling constants by number of atoms push WardLT github
97.58
7323545288 per-element Ensuring matrices are on same devices push WardLT github
97.58
7323474622 per-element Implement a per-element version of SOAP push WardLT github
97.58
7322217565 aurora Add debug configuration for aurora push WardLT github
96.68
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
7315869277 exachem Support passing arguments for ExaChem Pull #38 WardLT github
96.68
7315869342 exachem Merge 55a15b5c2 into 35a23acc1 Pull #38 web-flow github
96.68
7315866182 exachem Merge 21a246e7d into 35a23acc1 Pull #38 web-flow github
97.4
7315866122 exachem Add a config for local push WardLT github
97.4