pymatgen-io-validation
A comprehensive I/O validator for electronic structure calculations
Decision gist · record as of 2026-08-14
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.AI-flagged interpretation of the facts on this page — verify before relying
Before you install
- Requires Python >=3.11 and a valid VASP calculation directory with standard output files.
- Low friction install with a small, stable dependency tree (pymatgen-core, numpy, requests, pydantic, pydantic-settings).
- Active maintenance: latest release 9 days old, last commit 2026-08-14, no known vulnerabilities.
License · maintenance · safety
BSD-3-Clause-LBNL (permissive) — BSD-3-Clause-LBNL is a permissive license; you can use, modify, and distribute this package freely with minimal restrictions, provided you retain the license notice.
last release 2026-08-05 (9 days) · last repo commit 2026-08-14 · 16 stars
0 known vulnerabilities (OSV.dev, 2026-08-14) · 669,941 downloads/mo, #5,411 on PyPI
Alternatives
Verify before relying
from pymatgen.io.validation import VaspValidator
validation_doc = VaspValidator.from_directory('/path/to/vasp/calc')
print(validation_doc.valid, validation_doc.reasons, validation_doc.warnings)- Whether the package validates all VASP output file types or only a subset (OUTCAR, vasprun.xml, etc.)
- Performance characteristics when validating large batches of calculations
- Whether validation rules are versioned or tied to specific Materials Project database releases
What it is and 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—ensuring that external calculations can be meaningfully compared to and potentially integrated with the MP database.
The 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.
Use it for
- 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.
Worth the install?
AI-flagged interpretation of the facts on this page. Verify before relying on it.
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.
Install
pymatgen-io-validation on PyPI
Before you install
Low friction install with a small, stable dependency tree (pymatgen-core, numpy, requests, pydantic, pydantic-settings). Active maintenance: latest release 9 days old, last commit 2026-08-14, no known vulnerabilities.
Requires Python >=3.11 and a valid VASP calculation directory with standard output files.
License in practice
BSD-3-Clause-LBNL is a permissive license; you can use, modify, and distribute this package freely with minimal restrictions, provided you retain the license notice.
Quickstart
from pymatgen.io.validation import VaspValidator
validation_doc = VaspValidator.from_directory('/path/to/vasp/calc')
print(validation_doc.valid, validation_doc.reasons, validation_doc.warnings)Verify before relying
- Whether the package validates all VASP output file types or only a subset (OUTCAR, vasprun.xml, etc.)
- Performance characteristics when validating large batches of calculations
- Whether validation rules are versioned or tied to specific Materials Project database releases
Package facts
| License | BSD-3-Clause-LBNL permissive |
| Python support | Supports the current Python release >=3.11 |
| Install friction | Low. Pure-Python wheel |
| Runtime dependencies | 5 packagespymatgen-corenumpyrequestspydanticpydantic-settings |
| Maintenance | Actively maintained 9 days since the last release |
| Last repo commit | |
| First released | |
| Downloads | 669,941 / month, #5,411 on PyPI 30-day window, as of 2026-08-14 |
| Known vulnerabilities | None known OSV.dev, checked 2026-08-14 |
| Classifiers | Development Status :: 4 - BetaIntended Audience :: Science/ResearchOperating System :: OS IndependentProgramming Language :: Python :: 3Programming Language :: Python :: 3.11Programming Language :: Python :: 3.12Topic :: Scientific/EngineeringTopic :: Scientific/Engineering :: ChemistryTopic :: Scientific/Engineering :: Information AnalysisTopic :: Scientific/Engineering :: PhysicsTopic :: Software Development :: Libraries :: Python Modules |
Evidence: pymatgen_io_validation-0.1.3-py3-none-any.whl
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