exalearn / ExaMol
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coverage: 97.943% (+0.003%) from 97.94%
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Recent builds

Builds Branch Commit Type Ran Committer Via Coverage
7133840730 main Update example to do multi-objective, multi-fidelity optimization (#130) * Bug fix: Gather requests from all recipes * Remove now-deprecated Parsl option * Add regularizer to covariance computation Avoid errors when we have zero variance... push web-flow github
97.94
7071403057 main Write to temporary file, then copy (#129) * Write to temporary file, then copy Reduce the amount of time the db file is corruptable. * Add missing import * Move logging, shutdown tpex * Fix syntax error * Do not change file extensi... push web-flow github
97.94
7051556694 main Detect CP2K Errors (#128) * Only use underscores in xc names * Add a check if the run converged push web-flow github
98.03
6950555978 main Increment major version A lot of broken APIs. Why not? push WardLT github
98.02
6949976864 main Add an example for multi-fidelity optimization (#127) * Fix loop termination condition * Exposed proxystore threshold as option * Look farther back for dryrun message * Re-use process pool executor in thinker Speed up processing of ta... push web-flow github
98.02
6936232110 main Allow pre-computing fingerprints (#126) push web-flow github
98.09
6935243578 main Support multi-fidelity active learning (#122) * Start a base class for thinkers that use ML * Move training logic into base class * Start specification for multi-fidelity * Move startup to the base class * Make a "get or make" DB oper... push web-flow github
98.04
6908401635 main Refactor multi-fidelity learning (#125) * Pass lower-fidelity data as a keyword arguement Make it explicit rather than implicitly within the task inputs. * Assume no data if none provided * Remove unused function push web-flow github
98.01
6906774818 main Support multi-fidelity learning in RDKit-based models (#124) * Factor out the delta computation * Bug fix: "not is_single" * Finish support for delta learning * Change shape of inference outputs Must be a list of values, not a tuple o... push web-flow github
98.13
6894496776 main Update Selector to use DB (#123) * Make it possible to skip writing to disk * Add operation for adding more than one record * Update Selector API to use MoleculeStore * Actually handle self.path is None push web-flow github
97.98
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