pymatgen-io-aims 0.2.1

Features

• Input generation — build geometry.in and control.in files from pymatgen Structure or Molecule objects via a thin wrapper around pyfhiaims.

• Output parsing — read FHI-aims standard output into pymatgen objects (energies, forces, stresses, structures, magnetic moments, …).

• Input set generators for common workflows:

  Generator	Purpose
  StaticSetGenerator	Single-point energy
  RelaxSetGenerator	Geometry relaxation
  SocketIOSetGenerator	Socket-based driver (i-PI / ASE)
  MDSetGenerator	Molecular dynamics (NVE / NVT)
  BandStructureSetGenerator	Band structure along high-symm. k-path
  GWSetGenerator / BSBSESetGenerator	GW quasiparticle + BSE spectra
  MagneticStaticSetGenerator	Spin-polarised single-point
  MagneticRelaxSetGenerator	Spin-polarised relaxation

Installation

The package is available on PyPI:

pip install pymatgen-io-aims

To install the development version directly from the repository:

pip install git+https://gitlab.com/FHI-aims-club/pymatgen-io-aims.git

Requirements: Python ≥ 3.10, pymatgen ≥ 2022.0.3, pyfhiaims ≥ 1.1.0.

Quick Start

First configure pymatgen to use pymatgen-io-aims, and then:

from pymatgen.core import Structure
from pymatgen.io.aims.sets.core import StaticSetGenerator

structure = Structure.from_file("POSCAR")

gen = StaticSetGenerator(user_params={
    "k_grid": [8, 8, 8],
    "species_dir": "light"
})
input_set = gen.get_input_set(structure)
input_set.write_input("aims_input/")

This writes geometry.in and control.in into the aims_input/ directory, ready to be passed to FHI-aims.

Parsing output is equally straightforward:

from pymatgen.io.aims.outputs import AimsOutput

output = AimsOutput.from_outfile("aims.out")
print(output.final_structure)
print(output.final_energy)

Documentation & Examples

Auto-generated API documentation is available from the repository’s GitLab Pages. Tutorials and worked examples can be found at:

https://workflows-with-atomate2-fhi-aims-club-tutorials-a0acc2efc2fba83.gitlab.io/Tutorial-2/Pymatgen/

Contributing

Contributions are welcome! Please read CONTRIBUTING.md before opening a merge request. Bug reports and feature requests go to the issue tracker.

Contributors

• Thomas A. R. Purcell (@tpurcell90) — creator and maintainer

• Andrei Sobolev (@ansobolev) — creator and maintainer

License

pymatgen-io-aims is released under the MIT License. See LICENSE for details.