Guillaume Fraux
Guillaume Fraux
Introducing rascal specific exception allow C++ users of the library to handle these exceptions separately from `std::exception` if they want, and since they inherit from `std::exception` they will be caught...
There is indeed a difference between Python and Julia here. The core of the issue is that they use different garbage collection strategy, and Python ends up cleaning up much...
Hello! I'm interested in supporting AtomsBase in chemfiles, if people are willing to help update this code whenever the definitions in AtomsBase change. Looking through the tests, they seems to...
> function names get quite messy, e.g. Chemfiles uses position(frame::Frame) and AtomsBase positions(frame::Frame) That's going to be the main issue. Is there a way to change AtomsBase.positions definition to allow...
Either a 3xN or Nx3 array would work for me, otherwise the functions would have to stay separate, which is a bit unfortunate.
Yes, the XYZ format is only written with ~6 digits of precision. Assuming the positions are in Angstroms, this should be more than enough for MD simulation trajectories. For now,...
Right, this is an issue that comes from the C++ side of things. Over there, the data is stored as row major, but containing the cell vectors as columns (which...
That works for me. Sorry, I should have told you I'm on holidays right now and wanted to address this after I'm back.
Is that all that is missing for #1 ? I could try to tackle it!
No, I'll add something. You can pull from this branch for testing purposes in the mean time!