AlchemyCPMD.py and Setup_CPMD_calculations.ipynb contains code to prepare input and pseudopotential files for DFT calculation with fractional core charges using pseudopotentials and the CPMD software.
alchemical_derivatives.py and calculate_atomic_energies.ipynb contain code to calculate alchemical derivatives and alchemical atomic energies from the output of CPMD calculations.
Pseudopotentials can be obtained from https://htmlpreview.github.io/?https://github.com/cp2k/cp2k-data/blob/master/potentials/Goedecker/index.html (choose the CPMD pseudofile-format). Additional files to run the examples in the jupyter notebooks can be downloaded from 10.5281/zenodo.10041083.