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Created with Raphaël 2.2.09Mar427Feb26201918108729Jan2824222124Dec22212019528Nov2019141331Oct2524232221191817161511109874326Sep9Apr4228Mar826Jan25core,models,mlip workspacesfeature/structu…feature/structure_readersWIP: Structure ReaderswiphpchpcMerge branch 'cherry-pick-4a783eb6' into 'hpc'Edit CMakeLists.txtEdit CMakeLists.txtdevelopdevelopEdit CMakeLists.txtmainmainModels->MLIPWorkspaceManagerUpdate for MLIP MMHPO desktop to use memoryManagermem manageradded flags for EMAE and ErRMSEMerge branch 'develop' into 'main'added N pow to loss_gMerge branch 'main' into 'develop'Update CMakeLists.txtFix to LAMMPS dir and lib checksUpdate CMakeLists.txtUpdate README.mdMerge branch 'develop' into 'main'Fixed labeling for non descriptor related parametersthrow if user provides out of bound indexAdditional checks of user inputDealing with err inputformattingUse of new helper method + serparation into .h anc .cppbombproofing contdWorking HPO with new parser, tested on both single and joined descriptors. does work but will probably require more checks to deal with wrong inputWorking parser for HPO target files, requires bound checking for indicesSteps towards flexible tool for choosing which descriptors to optimise. This is a work in progress. This draft is about rightMerge branch 'develop' into 'main'Added random search (untested), removed user provided initial guess from Maxlipo as it was performing worst compared to random guessMerge branch 'develop' into 'main'Build updateMerge branch 'develop' into 'main'Build updateBuild updateBuild updateBuild updatecmake update