librascal
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lab-cosmo
A scalable and versatile library to generate representations for atomic-scale learning
Instead of using `std::cout`/`std::cerr` directly, we should implement a small logging framework like ```cpp #include "rascal/logging.hh" rascal::info("starting computation"); auto foo = some_function_call(); rascal::debug("this value is now ", foo); if (bad)...
This Draft PR branch is _open_ to everyone claiming file ownership in #226 to add her/his metadata on the respective json files which reside in `reference_data/*`
Is (3,2,1) possible? If we plan to provide a proper _full_ list of triplets, this should be included, right? Otherwise it is not really a full list? Or asked differently:...
In reference to comments in PR #171
In `test_adaptor_strict.cc` is a `multiple_fixtures` list with ``` MultipleStructureFixture, MultipleStructureFixture ``` We just noticed that at least parts of the underlying fixtures which are in there have a cutoff of...
Spun off from #181 (see [here](https://github.com/cosmo-epfl/librascal/pull/181#discussion_r339996147)): We have many atomic configurations just called e.g. `methane.xyz` and `H2O.xyz`, and it might be useful to know how the geometry itself was obtained...
Relying on the same name means that `std::pow` can be called instead (see https://github.com/cosmo-epfl/librascal/pull/225#discussion_r348050113)
Possible extensions to the benchmark: - [ ] python benchmarks in clang-9-debug take long (up to 4min30s), reduce python benchmark number of runs to 1 for circleci with an optional...
In the half and full neighbourlist adaptor this constexpr variable pops up. I'm gonna redirect that to the math definitions to be consistent.