API Reference#

Complete API documentation for airsspy modules and classes.

Core Modules#

airsspy.seed

SeedAtoms, BuildcellParam, and tag classes for seed generation.

airsspy.seed

airsspy.build

Buildcell class for interfacing with AIRSS buildcell executable.

airsspy.build

airsspy.restools

RESFile and utilities for handling CASTEP .res files.

airsspy.restools

airsspy.utils

Utility functions for file parsing and data processing.

airsspy.utils

Command Line

Installed ap command groups and workflow examples.

Command Line Interface

Quick Navigation#

Main Classes#

SeedAtoms - Core class for creating structure seeds
Buildcell - Wrapper for buildcell executable
RESFile - RES file handler with structure and metadata

Tag Classes#

BuildcellParam - Global buildcell parameters
SeedAtomTag - Per-atom generation tags
SeedAtom - Individual atom with tags

RES File Functions#

save_airss_res() - Save structure in RES format
read_res_atoms() - Read RES file to Atoms
read_res_pmg() - Read RES file to pymatgen Structure
extract_res() - Extract metadata from RES file
parse_titl() - Parse TITL line

Utility Functions#

get_spacegroup_atoms() - Detect space group
get_minsep() - Calculate minimum separations
format_minsep() - Format minsep dictionary
calc_kpt_tuple_recip() - Calculate k-point mesh

Command Line Modules#

airsspy.cli.main - Top-level ap command and global options
airsspy.cli.cmd_run - Local search, relaxation, CRUD, and single-point commands
airsspy.cli.cmd_rank - Structure ranking and convex-hull command
airsspy.cli.cmd_convert - RES/extxyz conversion command
airsspy.cli.cmd_pack - Pack and unpack commands
airsspy.cli.cmd_deploy - jobflow deployment commands
airsspy.cli.cmd_db - jobflow database query commands

Module Index#

The generated module index is available at API Modules.

Usage Examples#

Creating Seeds#

from airsspy import SeedAtoms

# Create a seed
seed = SeedAtoms('Si8', cell=[5, 5, 5], pbc=True)
seed[0].num = 8
seed.gentags.minsep = 2.0
seed.gentags.varvol = 20

# Generate structure
atoms = seed.build_random_atoms()

Using Buildcell#

from airsspy import Buildcell

# Create Buildcell instance
builder = Buildcell(seed)

# Generate with custom timeout
atoms = builder.generate(timeout=30)

Working with RES Files#

from airsspy import RESFile, save_airss_res

# Read RES file
res = RESFile.from_file('structure.res')
print(f"Formula: {res.formula}")
print(f"Enthalpy: {res.enthalpy:.4f} eV")

# Save structure
info_dict = {
    'uid': 'test-1',
    'P': 0.0,
    'V': atoms.get_volume(),
    'H': atoms.get_potential_energy(),
    'nat': len(atoms),
    'sym': 'P1'
}
save_airss_res(atoms, info_dict, 'output.res')

Type Hints#

airsspy uses type hints throughout for better IDE support and code clarity. Import types from modules:

from airsspy.seed import SeedAtoms, BuildcellParam
from airsspy.build import Buildcell
from airsspy.restools import RESFile, TitlInfo