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Pinned

  1. Universal extensible molecular simulation engine

    Rust 124 11

  2. Library for reading and writing chemistry files

    C++ 95 34

  3. Array of Struct to Struct of Array helpers in Rust

    Rust 162 11

  4. Analysing trajectories with chemfiles

    C++ 8 3

  5. A scalable and versatile library to generate representations for atomic-scale learning

    C++ 40 10

  6. An interactive structure/property explorer for materials and molecules

    JavaScript 22 7

1,298 contributions in the last year

May Jun Jul Aug Sep Oct Nov Dec Jan Feb Mar Apr May Mon Wed Fri

Contribution activity

May 2021

Opened 2 pull requests in 2 repositories
chemfiles/chemfiles
1 open
Luthaf/rascaline
1 merged
Reviewed 4 pull requests in 2 repositories
cosmo-epfl/scikit-cosmo 3 pull requests
MDAnalysis/mdanalysis 1 pull request

Created an issue in cosmo-epfl/librascal that received 1 comment

Non zero gradients when all neighbors are periodic images

Running the code below prints False, but I would expect it to print True. import ase from ase import buildimport numpy as npfrom rascal.repre…

1 comment
Opened 1 other issue in 1 repository
chemfiles/chemfiles
1 closed

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