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

Abstract

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.

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popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
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This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
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