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Tutorial - Introduction

This tutorial will guide you through the process of using the AIF parser plugin with NOMAD.

Getting Started

To get started with the AIF parser, you'll need to:

  1. Install the plugin in your NOMAD environment
  2. Parse AIF files using the NOMAD CLI or API
  3. Access the structured data through NOMAD's GUI or API

Installing the Plugin

First, you need to install the plugin in your NOMAD environment:

# Activate your virtual environment
source .pyenv/bin/activate

# Install the plugin in development mode
uv pip install -e '.[dev]'

Parsing AIF Files

Once installed, you can parse AIF files using the NOMAD CLI:

# Parse a single AIF file
nomad parse tests/data/dut_134_scd_n2_77k.aif > parsed.json

# Run tests to validate the parser
python -m pytest -sv tests

Using in NOMAD GUI

After installation, the plugin becomes available in your NOMAD instance. You can:

  1. Upload AIF files directly to NOMAD
  2. Query parsed data using NOMAD's search capabilities
  3. Visualize adsorption data through NOMAD's built-in plotting tools

Example Queries

Once data is parsed and uploaded to NOMAD, you can perform queries like:

# Find all experiments with a specific operator
aifparser.schema_packages.aif_schema_package.AdsorptionInformationFile.aif_operator == "Volo"

# Search for experiments with specific adsorptive
aif_adsorptive == "N2"

# Find experiments with temperature data
data.aif_temperature = *

Viewing Documentation

To view the documentation locally:

# Install documentation dependencies
uv pip install -r requirements_docs.txt

# Serve the documentation
mkdocs serve

Next Steps

  • Explore the reference documentation for detailed schema information
  • Try parsing your own AIF files
  • Learn about advanced querying capabilities in NOMAD