We invested a lot of work to make the analyses from the paper reproducible and we are very curious how the documentation could be improved and if people run into any problems.
I tried hard to make it reproducible, so hopefully this paper can serve as an example on how reproducibility can be achieved. I think that being reproducible with only few commands to type in a terminal is quite an achievment. At least in my field, where I usually see code published along with paper, but with almost no documentation on how to rerun it.
In theory, reproducing this paper should only require a clone of a public Git repository, and the execution of a Makefile (detailed in the README of the paper repository at https://github.com/psychoinformatics-de/paper-remodnav). We've set up our paper to be dynamically generated, retrieving and installing the relevant data and software automatically, and we've even created a tutorial about it, so that others can reuse the same setup for their work. Nevertheless, we've for example never tried it out across different operating systems - who knows whether it works on Windows? We'd love to share the tips and tricks we found to work, and even more love feedback on how to improve this further.
Even though the approach in the paper focuses on a specific measurement (clumped isotopes) and how to optimize which and how many standards we use, I hope that the problem is general enough that insight can translate to any kind of measurement that relies on machine calibration. I've committed to writing a literate program (plain text interspersed with code chunks) to explain what is going on and to make the simulations one step at a time. I really hope that this is understandable to future collaborators and scientists in my field, but I have not had any code review internally and I also didn't receive any feedback on it from the reviewers. I would love to see if what in my mind represents "reproducible code" is actually reproducible, and to learn what I can improve for future projects!
1. Because it contains customized numerical methods to implement analytical solutions for an engineering problem relevant to cryogenic storage. This will become increasingly relevant in the future with the increase in the use of liquid hydrogen and LNG as fuel. 2. The storage tank is implemented as a Class and there is an opportunity to understand the object oriented programming mindset of the authors. 3. In the provided Jupyter Notebook, thermodynamic data for nitrogen and methane are provided which enable the users the quick implementation. 4. To reproduce some of the figures and results, the storage tanks need to be modified with inputs available in the paper.
It'll a great helpful to independently check the scientific record I've published, so that errors, if there are any, could be corrected. Also, I will learn how to share the data in a more accessible to other if you could give me feedback.
This paper shows a fun and interesting simulation result. I find it (of course) very important that our results are reproducible. In this paper, however, we did not include the exact code for these specific simulations, but the results should be reproducible using the code of our previous paper in PLOS Computational Biology (Van Oers, Rens et al. https://doi.org/10.1371/journal.pcbi.1003774). I am genuinely curious to see if there is sufficient information for the Biophys J paper or if we should have done better. Other people have already successfully built upon the 2014 (PLOS) paper using our code; see e.g., https://journals.aps.org/pre/abstract/10.1103/PhysRevE.97.012408 and https://doi.org/10.1101/701037).
