materials project validation, provenance, and sandboxes by dan gunter

Download Materials Project Validation, Provenance, and Sandboxes by Dan Gunter

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Summary of Goals, Progress, and Next steps for these three aspects of the Materials Project (materialsproject.org) infrastructure * Validation: constantly guard against bugs in core data and imported data * Provenance: know how data came to be * Sandboxes: combine public and non-public data; "good fences make good neighbors" Presenter: Dan Gunter, LBNL

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  • 1. The Materials Project Validation, Provenance and Sandboxes

2. Goals Validation constantly guard against bugs in core data and imported data Provenance know how data came to be Sandboxes Combine public and non-public data; "good fences make good neighbors" 3. Validation (Internal) Database ID External ID What we expected What we got 4. Validation runs all the time Rules with "constraints" for every database (and sandbox) Test constraints against entire DB every night email reports Validation engine, etc. all open-source software in pymatgen-db Remote server Validation engine Rules MP Databases Reports (email, web pages, ..) 5. Rules have a simple syntax _aliases: - snl_id = mps_id - energy = analysis.e_above_hull materials: - filter: constraints: - final_energy_per_atom 0 - initial_structure.lattice.a > 0 - initial_structure.lattice.b > 0 - initial_structure.lattice.c > 0 - initial_structure.lattice.matrix size 3 - formation_energy_per_atom -5 - cpu_time > 5 - e_above_hull > -0.000001 - final_energy < 0 - reduced_cell_formula size$ nelements # Check num. ICSD sources for selected compounds - filter: - task_id = "mp-540081" constraints: - icsd_id size> 10 - filter: - task_id = "mp-20379" constraints: - icsd_id size 1 - filter: - task_id = "mp-13634" constraints: - icsd_id size> 0 - filter: - task_id = "mp-600022" constraints: - icsd_id size 0 # NiO2 phases should never become stable - filter: - e_above_hull = 0 constraints: - pretty_formula != 'NiO2' tasks: - filter: - state = "successful" constraints: - output.final_energy_per_atom