Alexander Goscinski

sphinx 4.1.0 problems with parsing template keywords

4

Quickfix would be to be enforce the sphinx version (4.0.2) for the moment, but maybe this can be easily fixed. From https://app.circleci.com/pipelines/github/cosmo-epfl/librascal/2609/workflows/bb24e509-0294-4b5f-bdd0-93d00ff63f91/jobs/22550 the error ``` Exception occurred: File "/usr/local/lib/python3.6/dist-packages/sphinx/util/cfamily.py", line...

Rascal json encoder

4

Because of > ASE changed it's JSON structure format in ~3.16. the format we use is so simplistic that we did not write a dedicated function to do it. The...

Implements a rascal json encoder from ase frames to a json readable by rascal (more important for the c++ side than python). Solves issue #363 TODO: - add doc in...

Make `compute_loop` inheritable from calculator base class

1

Disclaimer: Not important for release, future enhancement, now written to not forget We should maybe consider to use at some point CRTP for the calculator to make templatable virtual functions...

There are currently two requirements files to install python packages - requirements.txt for circleci and developer - requirements_pip.txt for user it would be better to have one file with different...

In the tests the cutoff of neighbourlist manager and of the representation calculator are mismatched, this does not cause any error but is invalid behavior which can cause at some...

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...

RelWithDebInfo returns faster benchmark results than Release, I have no idea why

3

I am not sure how we should deal with this, don't think this is for the `feat/interpolator` branch to "solve", therefore the issue > RelWithDebInfo returns faster benchmark results than...

Rank-one updates and other potential performance gains for CUR

1

This is a revive of the draft PR https://github.com/scikit-learn-contrib/scikit-matter/pull/86 (please look into it for further information) because I think it is worth to look into this more given that CUR...

Switch to sphinx doctest to avoid implicit import problem

1

Hello when I replaced the code snippets in PR https://github.com/scikit-learn-contrib/scikit-matter/pull/201 I used sphinx doctest to have them in the docs/src, but in PR https://github.com/scikit-learn-contrib/scikit-matter/pull/202 we move it to an `__init__`...