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Created with Raphaël 2.2.027Jan430Dec271432130Nov2215149129Oct281413430Sep292714987632127Aug2318171612109721Jul20191615149872129Jun28252322211817161511931May302928272625212019181110743130Apr292826232221201612876331Mar30292625242119181716151211109853226Feb25242322201918171615121110986532131Jan2928272625ml_util: fix regularization convention and exclude biasdevdevml: fix deprecationutil: fix pickling issuesworkflows: log md stepminimize: accept string methods in openmxminimize: fix exceptionssetup.py: fix versionkernel: switch to pycoordinates for Cell objectsminimize: new module and hybrid minimizationworkflows: ase relax supportdyn: add ase optimizer interfaceworkflows: fix potentials loadingworkflows: more explicit conversionworkflows: print memory footprint and gc.collect before epochworkflows: print torch device as wellworkflows: more compact object loggingworkflows: print python object sizesworkflows: split static and runtime memory reportsworkflows: memory report in the log ouputworkflows: better formatting for log messageworkflows: print cuda memory if availableworkflows: accept descriptor list per element loadingworkflow: bugfixworkflow: simplify saving and loading objectsworkflow: unify object loadingworkflows: simplify saving and loading cellsworkflows: make save similar to loadworkflows: accept gz unit cellsml_util: accept a range of densitieskernel: more fidelity APIkernel, ml: make fidelity reduced by minimumkernel: +inf for kernel fidelity by defaultworkflows, kernel: always compute fidelity and filter by fidelityworkflows: fix prev in workflowsdyn: interpret to returns CellImagesworkflows: fix previousworkflows: add a snapshots_d optiondocs: add yaml examplesworkflows: export workflows into a separate fileml_util: add regularization