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6
votes
3answers
444 views

Any recommendations for unit-testing frameworks compatible with code/libraries that use MPI?

Usually, I write serial code, and when I do, I write unit tests with some xUnit-style testing framework (MATLAB xUnit, PyUnit/nose, or Google's C++ testing framework). Based on a cursory Google ...
2
votes
3answers
143 views

Reproducibility in molecular dynamics trajectories

Let's say I have two molecular dynamics (MD) simulators, A and B, which implement the following interface: $$ \left\{\vec{x}_i(t = 0), T_i, t \right\} \rightarrow \left\{\vec{x}_i(t), \vec{F}_i(t) ...
14
votes
1answer
230 views

How to to easily reproduce published results in my own articles using my own code

I wrote a program/library which I used to obtain results in an article. (Here it is, but my question is general.) I have tests that I run regularly using ctest (it ...
12
votes
2answers
195 views

What would be the most helpful way to write code for a paper so that readers can clearly match the results to the code that generates them?

I'm writing a reproducible paper, and the paper has computational results that are generated by a Python script (a similar MATLAB script generates nearly identical results). I feel that the paper ...
10
votes
5answers
258 views

Increasing the archival longevity of code

Is there a published list of best practices to ensure longevity of code, with an eye towards reproducible scientific results? (e.g. open source, documentation practices, selecting dependencies, ...
28
votes
8answers
656 views

How do I make sure that the results of my simulations and the results in my paper are always in sync?

In one of my papers, I list some numerical results in addition to some figures. What I'd like to do is make sure that the numerical results in my paper always agree with the code. Right now, I just ...
11
votes
5answers
274 views

How to address numerical non-associativity for parallel reduction?

A parallel reduction assumes that the corresponding operation is associative. This assumption is violated for addition of floating point numbers. You might ask why I care about this. Well, it makes ...
20
votes
5answers
398 views

What material should I include with a journal article (or post online) in order to make my computational research reproducible?

Reproducibility has become more and more important in computational science research. (For instance, see this article by Roger Peng in Science; I'm aware of other such articles and web sites also.) ...
18
votes
6answers
746 views

What is the best way to do reproducible research if you need proprietary libraries?

Reproducible research in computation aims to make the code needed to generate the results in a computational paper available to other researchers so that they can run this code to reproduce the ...