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References

This section includes all CLI commands, arguments, schema annotations, and a glossary of terms for the AIF parser plugin.

CLI Commands

Parsing AIF Files

# Parse a single AIF file
nomad parse <path-to-aif-file> [options]

# Parse and output to file
nomad parse tests/data/dut_134_scd_n2_77k.aif > parsed.json

# Run tests
python -m pytest -sv tests

# Run tests with coverage
python -m pytest --cov=src tests

Schema Annotations

The AIF parser defines the following NOMAD schema annotations:

AdsorptionInformationFile

The main schema section for AIF data:

  • aif_operator: Name of the person who ran the experiment
  • aif_date: Date of the experiment (ISO 8601 format)
  • aif_instrument: Instrument used for the experiment
  • aif_adsorptive: Name of the adsorptive substance
  • aif_adsorptive_name: Secondary identifier for adsorptive
  • aif_temperature: Experiment temperature
  • aif_method: Method used to determine amount adsorbed
  • aif_isotherm_type: Isotherm type (absolute, excess, net)
  • aif_saturation_pressure: Saturation pressure at experiment temperature
  • aif_digitizer: Person who digitized the experiment
  • aif_sample_mass: Mass of the sample
  • aif_sample_density: Density of the sample
  • aif_sample_id: Unique identifying code for sample
  • aif_sample_material_id: Designated name for the material
  • aif_info: Secondary identifier
  • aif_hashkey: Secondary identifier
  • aif_degas_summary: Summary of degas conditions
  • aif_degas_temperature: Degas temperature
  • aif_degas_time: Degas time
  • aif_version: Version of AIF data names
  • aif_citation_doi: DOI of cited work
  • aif_citation_source: Source of cited work
  • aif_simltn_code: Simulation code identifier
  • aif_simltn_date: Date of simulation
  • aif_simltn_size: Simulation size parameters
  • aif_simltn_forcefield_adsorptive: Adsorptive force field details
  • aif_simltn_forcefield_adsorbent: Adsorbent force field details
  • aif_simltn_input_files: Links to input files
  • aif_simltn_sampling: Sampling algorithm used
  • aif_simltn_lot: Level of theory used

AdsorptionInformationFileData

Subsection for adsorption/desorption data:

  • aif_data_pressure: Equilibrium pressure values
  • aif_data_fugacity: Fugacity values
  • aif_data_saturation_pressure: Saturation pressure values
  • aif_data_amount: Amount adsorbed (loading)
  • aif_data_amount_excess: Excess amount adsorbed
  • aif_data_amount_absolute: Absolute amount adsorbed
  • aif_data_amount_net: Net amount adsorbed
  • aif_data_enthalpy: Enthalpy of adsorption/desorption

Configuration Options

Unit Handling

The parser supports automatic conversion of common unit abbreviations:

  • Pressure: Torr, Pascal, Pa, kPa
  • Temperature: K, k
  • Mass: g, kg
  • Density: g/cc, kg/cc
  • Time: s, min, h
  • Loading: MOL-PER-KiloGM, mmolg-1

Glossary

AIF (Adsorption Information File)

A standardized format for archiving adsorption data with consistent metadata and data structures.

NOMAD

The National Open Science Data Infrastructure platform for materials science data management and analysis.

Isotherm

A curve showing the relationship between pressure and amount adsorbed at constant temperature.

Adsorption

The process by which molecules accumulate on the surface of a solid or liquid.

Desorption

The process by which molecules are released from the surface of a solid or liquid.

Loading

The amount of adsorbate per unit mass of adsorbent, typically expressed in mmol/g or mol/kg.

Saturation Pressure

The pressure at which a gas is in equilibrium with its liquid phase at a given temperature.

Force Field

A set of mathematical functions and parameters used to describe intermolecular interactions in molecular simulations.

Unit Conversion

The process of converting physical quantities from one unit system to another (e.g., from Torr to kPa).

Schema

A formal description of the structure and types of data that can be stored in a database or system.