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Signed-off-by: Jonathan Schöps <s6jtscho@uni-bonn.de>
Signed-off-by: Jonathan Schöps <s6jtscho@uni-bonn.de>
Signed-off-by: Jonathan Schöps <s6jtscho@uni-bonn.de>
Signed-off-by: Jonathan Schöps <s6jtscho@uni-bonn.de>
…ent and clean Signed-off-by: Marcel Müller <marcel.mueller@thch.uni-bonn.de>
…oordinates Suggest changes to `dev/contract_coordinates` to make code more consist…
…ev/contract_coordinates
…ords Signed-off-by: Jonathan Schöps <s6jtscho@uni-bonn.de>
Signed-off-by: Jonathan Schöps <s6jtscho@uni-bonn.de>
Signed-off-by: Marcel Müller <marcel.mueller@thch.uni-bonn.de>
Signed-off-by: Marcel Müller <marcel.mueller@thch.uni-bonn.de>
Signed-off-by: Jonathan Schöps <s6jtscho@uni-bonn.de>
Signed-off-by: Jonathan Schöps <s6jtscho@uni-bonn.de>
Signed-off-by: Jonathan Schöps <s6jtscho@uni-bonn.de>
Signed-off-by: Jonathan Schöps <s6jtscho@uni-bonn.de>
Co-authored-by: Marcel Mueller <marcel.mueller@thch.uni-bonn.de>
Co-authored-by: Marcel Mueller <marcel.mueller@thch.uni-bonn.de>
Signed-off-by: Jonathan Schöps <s6jtscho@uni-bonn.de>
…oordinates A new function to contract the coordinates after the random generation to ensure that the atoms are not to far apart.
…tors Signed-off-by: Jonathan Schöps <s6jtscho@uni-bonn.de>
Co-authored-by: Marcel Mueller <marcel.mueller@thch.uni-bonn.de>
Co-authored-by: Marcel Mueller <marcel.mueller@thch.uni-bonn.de>
Co-authored-by: Marcel Mueller <marcel.mueller@thch.uni-bonn.de>
Co-authored-by: Marcel Mueller <marcel.mueller@thch.uni-bonn.de>
Co-authored-by: Marcel Mueller <marcel.mueller@thch.uni-bonn.de>
Co-authored-by: Marcel Mueller <marcel.mueller@thch.uni-bonn.de>
Signed-off-by: Jonathan Schöps <s6jtscho@uni-bonn.de>
An update in the ReadMe.md to be more specific with the element composition function.
…b#60) * Changed the uhf assingement when xtb calculates with lanthanides Signed-off-by: Jonathan Schöps <s6jtscho@uni-bonn.de> * The f electrons are now calculated and substractet correctly Signed-off-by: Jonathan Schöps <s6jtscho@uni-bonn.de> * Update CHANGELOG.md Co-authored-by: Marcel Mueller <marcel.mueller@thch.uni-bonn.de> * The f electron removal for lanthanides are now for the singlepoint implemented Signed-off-by: Jonathan Schöps <s6jtscho@uni-bonn.de> * check_ligand_uhf is now a function Signed-off-by: Jonathan Schöps <s6jtscho@uni-bonn.de> * The ValueError is now inside the check_ligand_uhf function Signed-off-by: Jonathan Schöps <s6jtscho@uni-bonn.de> * check_ligand_uhf now returns nothing but raises a ValueError Signed-off-by: Jonathan Schöps <s6jtscho@uni-bonn.de> --------- Signed-off-by: Jonathan Schöps <s6jtscho@uni-bonn.de> Co-authored-by: Marcel Mueller <marcel.mueller@thch.uni-bonn.de>
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