Markus Stricker

Rework/redesign the compiler flags

4

As discussed with @agoscinski and @Luthaf, we need to look at the compiler flags, especially e.g. an updated version of the `-Weffc++`. Opened an issue so we can discuss it...

Refactor code for calculating the number of entries

1

I am not questioning the numbers or intend. What I am trying to say: can we refactor this piece of code in terms of the individual contributions (guess that is...

Found in PR #256 : some of the python files are not autopepped when running `make pretty-python`. Possible reasons: - files not registered - autopep not configured correctly -?

Writing an issue for myself as a reminder to check these things: For gradients: - store intermediate results without summation (needed for kernel partial derivatives) Behler Angular symmetry functions, implementation...

Following the discussion on #254 , I am posting an issue here for a possible future improvement: The `calculator_spherical_*` does some sorting/adapting on its own during computation. And I think...

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/*`

Smarter implementation of iteration in `adaptor_increase_maxorder`

2

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:...

change use of `atom_tag` to `cluster_index` for internal sorting of atoms in clusters

1

In reference to comments in PR #171

cutoff in tests too small

2

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...

constexpr static TOLERANCE in files to be used from rascal::math for unification

4

In the half and full neighbourlist adaptor this constexpr variable pops up. I'm gonna redirect that to the math definitions to be consistent.