Changelog

Git master branch

2025-01-12

I/O

• Moved Postgres, MariaDB and MySQL backends to separate project: https://gitlab.com/ase/ase-db-backends. Install from PyPI with pip install ase-db-backends (MR: !3545).

Development

• Changelog is now generated using scriv.

Version 3.24.0

Requirements

• The minimum supported Python version has increased to 3.9 (MR: !3473)

• Support numpy 2 (MR: !3398, MR: !3400, MR: !3402)

• Support spglib 2.5.0 (MR: !3452)

Atoms

• New method get_number_of_degrees_of_freedom() (MR: !3380)

• New methods get_kinetic_stress(), get_kinetic_stresses() (MR: !3362)

• Prevent truncation when printing Atoms objects with 1000 or more atoms (MR: !2518)

DB

• Ensure correct float format when writing to Postgres database (MR: !3475)

Structure tools

• Add atom tagging to ase.build.general_surface (MR: !2773)

• Fix bug where code could return the wrong lattice when trying to fix the handedness of a 2D lattice (MR: !3387)

• Major improvements to find_optimal_cell_shape(): improve target metric; ensure rotationally invariant results; avoid negative determinants; improved performance via vectorisation (MR: !3404, MR: !3441, MR: !3474). The norm argument to get_deviation_from_optimal_cell_shape() is now deprecated.

• Performance improvements to ase.spacegroup.spacegroup.Spacegroup (MR: !3434, MR: !3439, MR: !3448)

• Deprecated ase.spacegroup.spacegroup.get_spacegroup() as results can be misleading (MR: !3455).

Calculators / IO

• Amber: Fix scaling of velocities in restart files (MR: !3427)

• Amber: Raise an error if cell is orthorhombic (MR: !3443)

• CASTEP

  • BREAKING Removed legacy read_cell and write_cell functions from ase.io.castep. (MR: !3435)

  • .castep file reader bugfix for Windows (MR: !3379), testing improved (MR: !3375)

  • fix read from Castep geometry optimisation with stress only (MR: !3445)

• EAM: Fix calculations with self.form = “eam” (MR: !3399)

• FHI-aims

  • make free_energy the default energy (MR: !3406)

  • add legacy DFPT parser hook (MR: !3495)

• FileIOSocketClientLauncher: Fix an unintended API change (MR: !3453)

• FiniteDifferenceCalculator: added new calculator which wraps other calculator for finite-difference forces and strains (MR: !3509)

• GenericFileIOCalculator fix interaction with SocketIO (MR: !3381)

• LAMMPS

  • fixed a bug reading dump file with only one atom (MR: !3423)

  • support initial charges (MR: !2846, MR: !3431)

• MixingCalculator: remove requirement that mixed calculators have common implemented_properties (MR: !3480)

• MOPAC: Improve version-number parsing (MR: !3483)

• MorsePotential: Add stress (by finite differences) (MR: !3485)

• NWChem: fixed reading files from other directories (MR: !3418)

• Octopus: Improved IO testing (MR: !3465)

• ONETEP calculator: allow pseudo_path to be set in config (MR: !3385)

• Orca: Only parse dipoles if COM is found. (MR: !3426)

• Quantum Espresso

  • allow arbitrary k-point lists (MR: !3339)

  • support keys from EPW (MR: !3421)

  • Fix path handling when running remote calculations from Windows (MR: !3464)

• Siesta: support version 5.0 (MR: !3464)

• Turbomole: fixed formatting of “density convergence” parameter (MR: !3412)

• VASP

  • Fixed a bug handling the ICHAIN tag from VTST (MR: !3415)

  • Fixed bugs in CHG file writing (MR: !3428) and CHGCAR reading (MR: !3447)

  • Fix parsing POSCAR scale-factor line that includes a comment (MR: !3487)

  • Support use of unknown INCAR keys (MR: !3488)

  • Drop “INCAR created by Atomic Simulation Environment” header (MR: !3488)

  • Drop 1-space indentation of INCAR file (MR: !3488)

  • Use attached atoms if no atom argument provided to ase.calculators.vasp.Vasp.calculate() (MR: !3491)

GUI

• Refactoring of ase.gui.view.View to improve API for external projects (MR: !3419)

• Force lines to appear black (MR: !3459)

• Fix missing Alt+X/Y/Z/1/2/3 shortcuts to set view direction (MR: !3482)

• Fix incorrect frame number after using Page-Up/Page-Down controls (MR: !3481)

• Fix incorrect double application of \(repeat\) to \(energy\) in GUI (MR: !3492)

Molecular Dynamics

• Added Bussi thermostat ase.md.bussi.Bussi (MR: !3350)

• Added Nose-Hoover chain NVT thermostat ase.md.nose_hoover_chain.NoseHooverChainNVT (MR: !3508)

• Improve force_temperature to work with constraints (MR: !3393)

• Add **kwargs to MolecularDynamics, passed to parent Dynamics (MR: !3403)

• Support modern Numpy PRNGs in Andersen thermostat (MR: !3454)

Optimizers

• BREAKING The master parameter to each Optimizer is now passed via **kwargs and so becomes keyword-only. (MR: !3424)

• Pass comm to BFGS and CellAwareBFGS as a step towards cleaner parallelism (MR: !3397)

• BREAKING Removed deprecated force_consistent option from Optimizer (MR: !3424)

Phonons

• Fix scaling of phonon amplitudes (MR: !3438)

• Implement atom-projected PDOS, deprecate ase.phonons.Phonons.dos() in favour of ase.phonons.Phonons.get_dos() (MR: !3460)

• Suppress warnings about imaginary frequencies unless ase.phonons.Phonons.get_dos() is called with new parameter verbose=True (MR: !3461)

Pourbaix (MR: !3280)

• New module ase.pourbaix written to replace ase.phasediagram.Pourbaix

• Improved energy definition and diagram generation method

• Improved visualisation

Spectrum

• BREAKING ase.spectrum.band_structure.BandStructurePlot: the plot_with_colors() has been removed and its features merged into the plot() method.

Misc

• Cleaner bandgap description from ase.dft.bandgap.GapInfo (MR: !3451)

Documentation

• The “legacy functionality” section has been removed (MR: !3386)

• Other minor improvements and additions (MR: !2520, MR: !3377, MR: !3388, MR: !3389, MR: !3394, MR: !3395, MR: !3407, MR: !3413, MR: !3416, MR: !3446, MR: !3458, MR: !3468)

Testing

• Remove some dangling open files (MR: !3384)

• Ensure all test modules are properly packaged (MR: !3489)

Units

• Added 2022 CODATA values (MR: !3450)

• Fixed value of vacuum magnetic permeability _mu0 in (non-default) CODATA 2018 (MR: !3486)

Maintenance and dev-ops

• Set up ruff linter (MR: !3392, MR: !3420)

• Further linting (MR: !3396, MR: !3425, MR: !3430, MR: !3433, MR: !3469, MR: !3520)

• Refactoring of ase.build.bulk (MR: !3390), ase.spacegroup.spacegroup (MR: !3429)

Earlier releases

Releases earlier than ASE 3.24.0 do not have separate release notes and changelog. Their changes are only listed in the Release notes.