librascal
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lab-cosmo
A scalable and versatile library to generate representations for atomic-scale learning
Dear librascal developers, In the examples, if I open `SOAP_example.ipynb` and run the first cell. Then it said "ModuleNotFoundError: No module named 'tutorial_utils'", I check the folder there are no...
Right now, it seems the only way to get subsets of AtomsLists (a set of structures along with their computed representations, returned e.g. by all ) is to call the...
The above-mentioned function does not account for librascal's treatment of species symmetry, i.e. not computing off-diagonal species blocks. It returns a number multiplied by n_species**2 when it should be n_species...
Trying to construct a librascal kernel without specifying the (undocumented!) `zeta` parameter produces the following error: ```python --------------------------------------------------------------------------- RuntimeError Traceback (most recent call last) in ----> 1 rascal_kernel = Kernel(si,...
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...
This is the first time I see a compiler crash! ``` $ clang --version Apple LLVM version 10.0.1 (clang-1001.0.46.4) Target: x86_64-apple-darwin18.7.0 Thread model: posix InstalledDir: /Library/Developer/CommandLineTools/usr/bin $ cmake -DCMAKE_BUILD_TYPE=Release -DCMAKE_CXX_FLAGS=-g...
The use of `-march=native` **by default** is not a good idea: https://github.com/cosmo-epfl/librascal/blob/1ae879cc1b1b970fc691cdba9b80cd3fcf4fadee/CMakeLists.txt#L94-L100 It can corrupt memory when using librascal as an external project. For example, compiling and running `examples/spherical_invariants_example.cc` externally...
I'm opening this issue after discussions with @gtribello about the integration of librascal with PLUMED. For completeness, PLUMED is using autotools, so all of the cmake facilities (`target_include_directories`, ...) are...
From the files of "trying to compute librascal kernels using an existing sparse-point selection" -- the librascal implementation of SparsePoints appears to sort its sparse-point selection by species, without giving...