{"categories":[{"label":"Scientific/Engineering","url":"https://skillfed.io/packages/category/scientific-engineering/3"},{"label":"Python Modules","url":"https://skillfed.io/packages/category/software-development-libraries-python-modules/9"},{"label":"Information Analysis","url":"https://skillfed.io/packages/category/scientific-engineering-information-analysis/2"},{"label":"Physics","url":"https://skillfed.io/packages/category/scientific-engineering-physics"},{"label":"Chemistry","url":"https://skillfed.io/packages/category/scientific-engineering-chemistry"}],"enrichment":{"capability":"Validates VASP electronic structure calculation inputs and outputs against Materials Project standards, checking for parameter compliance, known bugs, and calculation discrepancies.","skillfed_tags":["vasp-validation","materials-science","dft-workflow"],"use_cases":["Check whether a VASP calculation from an external group meets MP standards before attempting to ingest its data into the MP database.","Audit a batch of legacy VASP calculations to identify which ones are compatible with MP and which need re-running with corrected parameters.","Catch common VASP configuration mistakes (e.g., wrong functional, insufficient k-point density) early in a high-throughput workflow.","Verify that a calculation respects MP's strict rules on auxiliary parameters (ADDGRID, LASPH, LCALCEPS, etc.) that affect reproducibility.","Generate validation reports documenting why a calculation failed or what warnings apply, for documentation or troubleshooting."],"what_it_does":"pymatgen-io-validation is an extension to pymatgen that enforces Materials Project (MP) compliance rules for VASP density-functional theory calculations. It reads raw VASP calculation files from a directory and checks whether the input parameters and calculation setup match MP standards\u2014ensuring that external calculations can be meaningfully compared to and potentially integrated with the MP database.\n\nThe package validates dozens of VASP parameters (ENCUT, EDIFF, ISMEAR, KPOINTS, functional choice, and many others) against both absolute requirements and relative thresholds defined by the relevant MP input set. It also detects known bugs that arise from specific parameter combinations (e.g., setting both GGA and METAGGA simultaneously). For each validation run, you get a boolean pass/fail result, a list of specific reasons for failure, and warnings about potential issues that don't block acceptance but merit attention.","worth_installing":"Yes. The package is actively maintained, has no security vulnerabilities, low install friction, and solves a real problem for anyone running VASP calculations that need to be MP-compatible. If you work with VASP and the Materials Project, or need to validate calculation compliance against a strict standard, this is a direct fit. If you run VASP but don't care about MP compatibility, it's not necessary."},"id":"pymatgen-io-validation","links":{"html":"https://skillfed.io/packages/pymatgen-io-validation","md":"https://skillfed.io/packages/pymatgen-io-validation.md","pypi":"https://pypi.org/project/pymatgen-io-validation/"},"maintenance":{"status":"active"},"meta":{"latest_release":"2026-08-05","license_spdx":"BSD-3-Clause-LBNL","license_treatment":"permissive","name":"pymatgen-io-validation","python_support":"supports_current","summary":"A comprehensive I/O validator for electronic structure calculations"},"popularity":{"monthly_downloads":669941,"position":5411,"tier":"top_15000"},"security":{"n_vulnerabilities":0},"version":"0.1.3"}