luthaf

4 ms·

1.
by luthaf 7y ago
> 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 ( http://chemfiles.org ). I have the impr
2.
by luthaf 7y ago
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 library for this, that could be used for cheminformatics too
3.
by luthaf 8y ago
Better distributed computing libraries and semantics (MPI, OpenSHMEM, ...). At the language level, it is not completely clear how RMDA and lifetimes/references should interact. Better GPGPU support, for CUDA and OpenCL, ideally with di
4.
by luthaf 9y ago
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 maintain a clean C API with everything that I need, and manu
5.
by luthaf 9y ago
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 teaching.
6.
by luthaf 10y ago
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.
7.
by luthaf 10y ago
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 style. I ran into issues a year ago when trying to organize a li
8.
by luthaf 10y ago
> 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-of-tree, like with the ndarray library, which seems
9.
by luthaf 10y ago
> there is starting to be funding for software maintenance Any reference concerning this point? I am interested!