camsai-standards 2024.12.13.post1

CAMSAI standards

CAMSAI Standards

The CAMSAI Standards repository defines and maintains a set of consistent schemas, validation tools, and data standards for materials science data and AI-driven research workflows. These standards ensure the interoperability, reproducibility, and scalability of materials-related datasets and applications across the CAMSAI ecosystem.

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Purpose

This repository provides:

• Data Models: Pydantic-based schemas for defining and validating data structures.
• Validation Utilities: Tools to ensure data compliance with established standards.
• Interoperability Support: Standards that facilitate seamless collaboration between different systems, tools, and workflows.

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Key Features

1. Schema Definitions

   • Comprehensive data models for common materials science objects.
   • Designed for compatibility with CAMSAI workflows and third-party applications.

2. Validation Tools

   • Python utilities to validate data against the defined standards.
   • Example workflows for integrating validation into your projects.

3. Interoperability

   • Supports data exchange and integration across various CAMSAI and external platforms.

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Repository Structure

• src/py/camsai/standards
  Contains Python files defining the Pydantic schemas for various data models by source/provider (e.g., Mat3ra.com).

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Installation

Using pip:

You can install the repository using pip (requires Python 3.8+):

pip install camsai-standards

or from GitHub:

pip install git+https://github.com/camsai/standards.git

In JupyterLite:

Install the package in a Pyodide-based JupyterLite environment:

await micropip.install("camsai-standards")

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Usage

Example: Validating a Material Schema

from camsai.standards.mat3ra import Mat3raMaterialSchema
from camsai.standards import is_valid

# Example material data
material_data = {...}

# Validate data
if is_valid(Mat3raMaterialSchema, material_data):
    print("Valid material data")
else:
    print("Invalid material data")

Example: Using Predefined Examples

from mat3ra.esse.data.examples import EXAMPLES

example_material = next((e for e in EXAMPLES if e["path"] == "material"), None)["data"]
print(example_material)

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Contributing

We welcome contributions! To contribute:

1. Fork the repository.
2. Create a branch for your changes:

   git checkout -b feature/new-schema
   

3. Commit your changes and open a pull request.

Please ensure all contributions are consistent with existing standards and include tests where applicable.

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License

This repository is licensed under the Apache License 2.0. See the LICENSE file for details.

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Contact

For questions or feedback, contact us at:

• Email: [e-mail]
• Website: CAMSAI - Consortium for the Advancement of Materials Science with AI