> 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…
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…
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,…
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…
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.
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 style. I ran into issues a year ago when…
> 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,…
> there is starting to be funding for software maintenance Any reference concerning this point? I am interested!
> 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…
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…
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,…
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…
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.
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 style. I ran into issues a year ago when…
> 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,…
> there is starting to be funding for software maintenance Any reference concerning this point? I am interested!