qmpy

Official Resources

• Homepage: https://github.com/wolverton-research-group/qmpy
• Documentation: https://qmpy.readthedocs.io/
• Source Repository: https://github.com/wolverton-research-group/qmpy
• License: MIT License

Overview

qmpy is the backend software stack for the Open Quantum Materials Database (OQMD). It provides tools for creating, managing, and analyzing high-throughput DFT calculations. It includes modules for structure manipulation, VASP input generation, job management, and thermodynamic analysis (phase diagrams).

Scientific domain: High-throughput DFT, thermodynamics, OQMD backend
Target user community: OQMD users, Wolverton group, alloy researchers

Capabilities (CRITICAL)

• OQMD Interface: Direct interaction with OQMD database models (Django-based).
• Phase Diagrams: Robust construction of convex hulls and stability analysis.
• Workflow: Manages VASP jobs (local or cluster).
• Analysis: Formation energies, reaction energies, grand canonical stability.

Sources: qmpy documentation

Inputs & Outputs

• Input formats: Structure files, database queries
• Output data types: Phase diagrams, VASP inputs

Interfaces & Ecosystem

• Django: Uses Django ORM for database abstraction.
• VASP: Primary calculation engine.
• OQMD: The data it manages.

Workflow and Usage

1. Setup database settings.
2. Ingest structure: entry = Entry.create("POSCAR")
3. Analyze stability: phase_diagram = PhaseDiagram(entry.elements); phase_diagram.stability(entry)

Performance Characteristics

• Database-centric (MySQL/PostgreSQL)
• Optimized for thermodynamic analysis

Application Areas

• Maintaining OQMD
• Local high-throughput studies
• Phase stability research

Community and Support

• Developed by Wolverton Group (Northwestern)
• Open source

Verification & Sources

Primary sources:

1. GitHub: https://github.com/wolverton-research-group/qmpy

Confidence: VERIFIED

Verification status: ✅ VERIFIED

• Website: ACTIVE
• Documentation: AVAILABLE
• Source: OPEN (GitHub)
• Development: ACTIVE
• Applications: OQMD, thermodynamics, VASP workflow