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CHANGELOG.md

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Changelog

Notable changes to this project will be documented in this file. The format is based on Keep a Changelog.

The versioning for this project aligns with that of AMS. The format for this is the original year of the main release as a prefix, and an incremental postfix for each sub-release, starting at 101. In general, subsequent sub-releases after the main release contain only bug fixes. For example, 2024.101 is the major release of 2024, and 2024.102 is the first bugfix release.

This changelog is effective from the 2025 releases.

[Unreleased]

Added

  • Methods get_system, get_input_system and get_main_system to AMSResults, which return an AMS ChemicalSystem instead of a PLAMS Molecule
  • AMSJob can accept an AMS ChemicalSystem instead of a PLAMS Molecule as an input system
  • Specific ConfigSettings and related settings classes with explicitly defined fields
  • Support for work functions: AMSResults.get_work_function_results and plot_work_function
  • Example on MoleculeFormats
  • Script generate_example.sh to generate documentation pages from notebook examples
  • GitHub workflows for CI and publishing to PyPI

Changed

  • Functions for optional packages (e.g. RDKit, ASE) are available even when these packages are not installed, but will raise an MissingOptionalPackageError when called
  • AMSResults.get_main_ase_atoms also includes atomic charges
  • Global config is initialized with a ConfigSettings instead of loading from the standard plams_defaults file
  • init and finish functions are now optional
  • Job.status is a JobStatus string enum
  • Supercell and RDKit properties are no longer serialized to AMS input
  • Restructuring of examples and conversion of various examples to notebooks

Fixed

  • Molecule.properties.charge is a numeric instead of string type when loading molecule from a file
  • Molecule.delete_all_bonds removes the reference molecule from the removed bond instances
  • SingleJob.load returns the correctly loaded job
  • AMSJob.check handles a NoneType status, returning False

Deprecated

  • plams launch script is deprecated in favour of simply running with amspython

Removed

  • Legacy BANDJob, DFTBJob, UFFJob, MOPACJob, ReaxFFJob, CSHessianADFJob and ADFJob have been removed
  • Exception classes AMSPipeDecodeError, AMSPipeError, AMSPipeInvalidArgumentError, AMSPipeLogicError, AMSPipeRuntimeError, AMSPipeUnknownArgumentError, AMSPipeUnknownMethodError, AMSPipeUnknownVersionError, were moved from scm.plams to scm.amspipe.