Viewing profile — luthaf

> I found their interfaces especially for simple things (traversing atoms/bonds in a molecule) quite unwieldy. Somehow the same for me, this is part of why I started my own project…

What do you think is missing in the current offering (OpenBabel, RDKIT, maybe some other I am missing)? Context: I do research in computational chemistry, and write an open source …

Better distributed computing libraries and semantics (MPI, OpenSHMEM, ...). At the language level, it is not completely clear how RMDA and lifetimes/references should interact. Bet…

I have a C++ project that is available in multiple languages (Python, Rust, Fortran, Julia and JS), and I decided not to use SWIG partly because of this issue. Instead, I manually …

Yep, I will definitively try to compile my Rust MD code to emscripten and give it a look! There are quite a few JS molecules visualizers, so the outcome can be pretty nice for teac…

Yes, but `using MyModule` is (was?) the default and preferred way to use a module. Which is equivalent to recommend everyone to do `from module import *` in Python.

Yep, Julia is a very nice language with very good performances. But I abandoned it because it is not (yet?) oriented toward library development, and more usable in exploratory styl…

> I don't know the particular multidimensional array discussion you experienced, but evolving a language takes slow time, and meanwhile people experiment with what is possible out-…

> there is starting to be funding for software maintenance Any reference concerning this point? I am interested!