nlesc-nano/auto-FOX: Auto-FOX 0.8.7

0.8.7

• Moved from PRMContainer.__dict__ to a PRMContainer.__slots__ based class structure.
• Cleaned up the PRMContainer code; updated annotations, etc..
• Removed assertionlib.AbstractDataClass as base class from PRMContainer.
• Do not read or write comments to and from a .prm file.
• Upped the minimum Sphinx version to 2.1.
• Removed sphinx-autodoc-typehints.

0.8.6

• Import AbstractFileContainer from Nano-Utils.
• Removed TypeMapping in favor of TypedDict.
• Remove travis in favor of GitHub Actions.

0.8.5

• Moved a number of functions to the Nano-Utils <https://github.com/nlesc-nano/Nano-Utils>_ Package.

0.8.4

• Updated the ARMC documentation.

0.8.3

• Updated the ARMC tests.
• Renamed FOX.test_utils to FOX.testing_utils.
• Added flake8 and pydocstyle to the tests.

0.8.2

• Fixed and generalized the frocefield parameter guessing procedures (https://github.com/nlesc-nano/auto-FOX/issues/100 and https://github.com/nlesc-nano/auto-FOX/pull/112).
• Log the optimum ARMC cycle in get_best() and overlay_descriptor() (https://github.com/nlesc-nano/auto-FOX/pull/111).
• Fixed an issue where certain ADF atom-subset-permutations were ignored (https://github.com/nlesc-nano/auto-FOX/pull/110).
• Aux error: Ensure that the summation over qm occurs row-wise (https://github.com/nlesc-nano/auto-FOX/pull/108).

0.8.1

• WiP: Introduction of the ARMCPT class.

0.8.0

• Move all ARMC related modules to the new FOX.armc module.
• Switched from plams.Job to qmflows.Package runners.
• Introduced the PhiUpdater class for handling and updating the phi parameter.
• Introduced the ParamMapping class for handling and updating the forcefield parameters.
• Introduced the PackageManager class for handling the and managing the qmflows.Package instances, including the running of jobs.
• Store the Auto-FOX __version__ in the .hdf5 file.
• Changed the .yaml input to closer resemble the actual class structure.
• Overhauled the .yaml input parsing.
• Bumped the minimum Python version to 3.7.
• Marked Auto-FOX as a typed package.
• Added qmflows and noodles as new dependencies.
• Added typing_extensions as a new dependency for Python < 3.8.