Guillaume Fraux

This could use the new travis [cron](https://blog.travis-ci.com/2016-12-06-the-crons-are-here) feature to ensure that benchmark builds are run every week/day.

I'd prefer to keep these tests as test, but we can discuss it. I usually only run the unit tests when developing (`cd src/core && cargo test`), and only run...

> Any idea what is going wrong or what I am doing wrong here? Lets keep this issue on topic, I'll answer you in #58.

We can use [bencher](https://crates.io/crates/bencher) to run the benchmarks using a stable rust compiler, instead of a nightly one.

> only specifying the potential and then several simulation inputs, This is the exact use case of this feature 😃 ! > Also, we should use the same frequencies to...

I am OK with this organisation. The current code is pretty old and comes from the very first times of this repository. > please no bash script What would you...

If we want to run the benchmarks using a stable compiler, I found two options: - [bencher](https://docs.rs/bencher/0.1.2/bencher/) is the standard library benchmark code extracted and adapted; - [criterion](https://japaric.github.io/criterion.rs/criterion/) is a...

Yes, there are limitations (Travis is intended as a testing service, not a benchmarking service): - Simulation times: I believe the job is killed after 1h - Resources: see [here](https://docs.travis-ci.com/user/ci-environment/),...

This need to work not only for PDB files, but for any file with an unit cell: NetCDF, TNG, ... In order to do this, we can check if the...

No, not yet. it should be easy to add to the test framework by using a custom logger and checking the messages at warning level.