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@peastman peastman released this 29 Sep 04:07
· 25 commits to main since this release
1.1.1
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Learn about vigilant mode.

This update fixes a single bug in the downloader script. When multiple levels of theory are available, it ensures the default one is always chosen. This is necessary since a second less accurate level of theory was just added (see #39).

The full dataset is available at https://doi.org/10.5281/zenodo.7258940. The attached HDF5 file is a reduced version containing only the most commonly used data fields (forces and energies), and where conformations with very large forces (>1 hartree/bohr) have been removed.

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