The code and data are both on GitHub. The paper has been published in Wellcome Open Research and has been replicated by multiple other authors.
Most electron beam physics is considered in the context of a vacuum, but there are applications to long-range electron beam transmission in air. As particle acceleration sources become more compact, we may have the chance to take particle beams out to the real world. The example provided in the paper describes that of x-ray backscatter detectors, where significantly stronger signals could be achieved by scanning objects with electron beams. This paper forms the basis for a potential new mode of particle-beam research, and it is important to ensure the reproducibility of this work for groups who wish to explore the applications of this new technology.
DFT calculations are in principle reproducible between different codes, but differences can arise due to poor choice of convergence tolerances, inappropriate use of pseudopotentials and other numerical considerations. An independent validation of the key quantities needed to compute electrical conductivity would be valuable. In this case we have published our input files for calculating the four quantities needed to parametrise the transport simulations from which we compute the electrical conductivity. These are specifically electronic band structure, phonon dispersions, electron-phonon coupling constants and third derivatives of the force constants. Each in turn in more sensitive to convergence tolerances than the last, and it is the final quantity on which the conclusions of the paper critically depend. Reference output data is provided for comparison at the data URL below. We note that the pristine CNT results (dark red line) in figure 3 are an independent reproduction of earlier work and so we are confident the Boltzmann transport simulations are reproducible. The calculated inputs to these from DFT (in the case of Be encapsulation) have not been independently reproduced to our knowledge.
The results of this paper have been used in multiple subsequent studies as a benchmark against which other methods of performing the same calculation have been tested. Other groups have challenged the results as suffering from finite size effects, in particular the calculations on mixtures of cubic and hexagonal ice. Should there be time during in the event, participants could check this by performing calculations on larger unit cells. Each individual calculation should converge adequately within 96 hours making it amenable to a HPC ReproHack. Given modern HPC hardware many such calculations could be run concurrently on a single HPC node.
The current code is written in Torch, which is no longer actively maintained. Since deep learning in nanophotonics is an area of active interest (e.g. for the design of new metamaterials), it is important to update the code to use a more modern deep learning library such as tensorflow/keras