GFN-FF reparameterization for lanthanides and extension to actinides #1103
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…rimme-lab#1093) Bumps [actions/download-artifact](https://github.com/actions/download-artifact) from 2 to 4.1.7. - [Release notes](https://github.com/actions/download-artifact/releases) - [Commits](actions/download-artifact@v2...v4.1.7) --- updated-dependencies: - dependency-name: actions/download-artifact dependency-type: direct:production ... Signed-off-by: dependabot[bot] <support@github.com> Co-authored-by: dependabot[bot] <49699333+dependabot[bot]@users.noreply.github.com>
marcelmbn
reviewed
Sep 17, 2024
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Thank you for your contribution, and extending it with some tests for the new parameterization and all associated functions!
Except for the few questions, this should be good to go as we have already had a look on the first pull request for the implementation in #1097.
marcelmbn
approved these changes
Sep 18, 2024
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Thanks for the nice review @marcelmbn |
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This version enables GFN-FF calculations for systems including elements up to lawrencium (103).
The performance of the method has been improved for lanthanides.
Furthermore, the neighbor list can be manually adjusted via the detailed input file (this feature is not available with PBC).
Unit tests have been added to test Ln/An energies, gradients, and the Ln/An-H neighbor list setup.