[cfe-dev] clang success with Computational Crystallography Toolbox

[Luc Bourhis]

The Computational Crystallography Toolbox (cctbx) is a large scientific library aimed at modelling X-ray and neutron diffraction by crystals and analysing data of such diffraction experiments. From the point of view of clang, it has 2 key characteristics:

(a) heavy use of Boost.Python: we use nearly all Boost.Python features, even the undocumented custom conversions; as many of you would know, Boost.Python wildly makes use of C++ templates, which makes our code a difficult benchmark for a C++ compiler;

(b) many an arcane numerical algorithms that bogus optimisers easily miscompile: we had plenty of bad experiences with various versions of gcc and Visual Studio e.g.

Since it was announced that clang compiled the Boost library, I have actively been trying to compile the cctbx. This resulted in 6 bugs being reported, all of them being squashed in due course. Tonight, the whole library compiled and the comprehensive test suite passed except for what seems to reduce to one single bad code generation.

I would like to warmly thank the clang/llvm community for their tremendous work over the years, and especially those who took the time to fix the bug I reported.

Luc Bourhis
Department of Chemisty
Durham University, UK
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