Guillaume Fraux

Wrong ABI for fixed-size array parameters

13

It looks like rust uses pass by value for fixed-size array (`[f64;3]`), but C uses pass by reference (pointer to the first element). Which means a functions like ```rust pub...

`get_feature_index_mapping` does not support `global_species`

1

Here is a script demonstrating the issue: ```py import ase from rascal.representations import SphericalInvariants HYPERS = { "soap_type": "PowerSpectrum", "interaction_cutoff": 4.5, "max_radial": 6, "max_angular": 6, "gaussian_sigma_constant": 0.3, "gaussian_sigma_type": "Constant", "cutoff_smooth_width":...

Fails to build with Eigen 3.4

5

If the user has Eigen installed globally, we will pick the global install instead of downloading a different one: https://github.com/cosmo-epfl/librascal/blob/db2e2445d34c196c94731249061740123f9fbc28/cmake/rascalTools.cmake#L218 On macOS, the default Eigen distributed by homebrew is now...

Vendor or mirror dependencies

2

> the Chalmers site (the one that wigxjpf is downloaded from) seems to be down and now I can't compile any of librascal. > -- @max-veit We should either have...

Segfault with bad values of max_radial/max_angular

2

Another discovery by @bananenpampe. The following code segfaults: ```py from rascal.representations import SphericalInvariants hypers = { "soap_type": "PowerSpectrum", "interaction_cutoff": 3, "radial_basis": "GTO", "max_radial": 0, "max_angular": 9, "gaussian_sigma_constant": 0.3, "gaussian_sigma_type": "Constant",...

Non zero gradients when all neighbors are periodic images

5

Running the code below prints `False`, but I would expect it to print `True`. ```py import ase from ase import build ​ import numpy as np ​ from rascal.representations import...

Building the latest master (db2e2445d34c196c94731249061740123f9fbc28) on macOS (with a small change to fix #378), I get a errors for this test: https://github.com/cosmo-epfl/librascal/blob/db2e2445d34c196c94731249061740123f9fbc28/tests/test_calculator.cc#L290-L357 ``` Running 37 test cases... /Users/guillaume/code/librascal/tests/test_calculator.cc:331: error: in...

Why does librascal uses so much memory?

17

For the sample code below (I can share the full thing with structures if required, there are currently 10 structures with around 40 atoms each), I get this output: Sample...

The dependencies required to build documentation are duplicated between the documentation itself and the `requirements.txt` file. We should point users to the later as much as possible to remove duplication....

From a report by @fgrassel. Trying to run `pip install librascal` with a stock ubuntu 18.04 python installation fails with this error: ``` ModuleNotFoundError: No module named 'skbuild' ``` The...