exalearn / ExaMol

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LAST BUILD ON BRANCH add_xtb

branch: add_xtb

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• add_xtb
• add-ghpages
• add_adsorp
• add_b3lyp
• add_botorch
• add_cache
• add_cli
• add_colmena
• add_docs
• add_gaussian
• add_greedy
• add_mopac
• add_nfp
• add_redox
• add_reporter
• add_scorer
• add_selector
• add_solvents
• add_specify
• add_start
• add_store
• ase_db
• bebop_example
• better-names
• check-failure
• check-redox
• cp2k-errors
• database_report
• ehvi
• exclude_abstract
• faster_tests
• fix-example
• fix-redox
• fix_conf
• fix_coverage
• fix_desc_typo
• fix_match
• fix_pip
• fix_redox
• gauss_opt
• gha-timeout
• init_docs
• init_geom
• initial-data
• initial-models
• initial_models
• kmeans
• lock_generate
• mac-support
• main
• monitor_report
• move_vacuum
• multi-fidelity-learning
• multi_resource
• multifi
• multifi-example
• multifi-rdkit
• multifi-refactor
• multifi_multiprop
• multiobj
• no-recompute
• online_reporting
• only-relaxed
• polaris_fixes
• polaris_run
• port-to-exaredox
• proxy_store
• refactor_database
• refactor_scorer
• refactor_thinkers
• simplify_rdkit
• store_dates
• suggestions
• test-gha
• test_on_prs
• tune-redox
• two-stage-relax
• update-selector
• update_bebop
• v0.0.1
• v0.0.2
• v0.0.3
• v0.0.4
• v0.0.5
• v0.1.0
• write_summary
• xyz_starts

Integrate and test xTB in the wrapper