D for project in computational chemistry

[Laeeth Isharc via Digitalmars-d]

On Wednesday, 5 August 2015 at 18:20:20 UTC, Chris wrote:
> On Wednesday, 5 August 2015 at 17:47:49 UTC, Yura wrote:
>> Dear all,
>>
>> Thank you for your replies. I am now really convinced that D 
>> is a decent choice for my project (also I am really happy to 
>> see that the forum is really active and apparently many of you 
>> use D for your scientific projects). I am just looking forward 
>> to writing the code. I had a very quick look at lecture given 
>> at DConf 2015 - good talk, and I believe D has a big promise 
>> in Science. Perhaps the only problem being is the mathematical 
>> library, like numpy.
>>
>> Until now I usually wrote the prototype algorithms in Python 
>> and then translated the code onto C for speed. It would be 
>> just dream to use only one language. The dominant languages in 
>> science now for production codes are Fortran or C/C++, may be 
>> D could become another option?
>>
>> With kind regards,
>> Yury
>
> I think NumPy was written in C(++) and is imported as a Python 
> module. So if you can get your hands on the original underlying 
> C(++) library, you can call NumPy directly from D, can't you? 
> In case you do this, let me know how you fared with it. NumPy 
> is usually the deadbeat argument when people have to choose 
> between Python or other languages.

Isn't the useful bit of NumPy more like a set of wrappers around 
other C/C++/Fortran libraries?  And the whole point of NumPy is 
that you can call it easily from python, which doesn't make for a 
nice calling convention from D (although you can call from PyD if 
you want).

Anyway, I agree that it's a big project, but not an infeasible 
one to implement similar functionality in D.