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GFN-FF reparameterization for lanthanides and extension to actinides (#……1103)
enables GFN-FF calculations for systems including elements up to lawrencium (103).
performance has been improved for lanthanides.
neighbor list can be manually adjusted via the detailed input file
unit tests have been added to test Ln/An energies, gradients, and the Ln/An-H neighbor list setup.