I used a lot of different tools and strategies to make this paper easily reproducible at different levels. There's Docker container for the highest level of reproducibility, and package versions are managed with renv. The data used in the paper is hosted on Zenodo to avoid long queue times when downloading from the Climate Data Store and future-proof for when it goes away and checksumed before using it.
Popular descriptors for machine learning potentials such as the Behler-Parinello atom centred symmetry functions (ACSF) or the Smooth Overlap of Interatomic Potentials (SOAP) are widely used but so far not much attention has been paid to optimising how many descriptor components need to be included to give good results.
The current code is written in Torch, which is no longer actively maintained.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
I suggested a few papers last year. I’m hoping that we’ve improved our reproducibility with this one, this year. We’ve done our best to package it up both in Docker and as an R package. I’d be curious to know what the best way to reproduce it is found to be. Working through vignettes or spinning up a Docker instance. Which is the preferred method?
I tried hard to make this paper as reproducible as possible, but as techniques and dependencies become more complex, it is hard to make it 100% clear. Any form of feedback is more than welcome.
It uses the drake R package that should make reproducibility of R projects much easier (just run make.R and you're done). However, it does depend on very specific package versions, which are provided by the accompanying docker image.
This paper is reproduced weekly in a docker container on continuous integration, but it is also set up to work via local installs as well. It would be interesting to see if it's reproducible with a human operator who knows nothing of the project or toolchain.