[cctbxbb] Install OpenBLAS or MKL in base

Graeme.Winter@Diamond.ac.uk Graeme.Winter at diamond.ac.uk
Fri Jun 22 13:00:13 PDT 2018


Optional use could be interesting for dials... I find for big rotation sets the refinement can be rate limiting... faster algorithms are of interest but I agree optional better. Also dials scaling...

Also with the use of git and branches and stuff we can test this very carefully before merging back

Best wishes Graeme

From: cctbxbb-bounces at phenix-online.org <cctbxbb-bounces at phenix-online.org> on behalf of Luc Bourhis <luc_j_bourhis at mac.com>
Sent: 22 June 2018 20:28:19
To: cctbx mailing list
Subject: Re: [cctbxbb] Install OpenBLAS or MKL in base


> Please make sure that any new dependencies are optional, and that existing users can continue to use the existing code.  LSTBX is a fundamental component of CCTBX, and I wouldn't be keen on suddenly changing all the underlying implementations!

Yes, I had noticed it is used by xfel and by a few tests. Only the class non_linear_ls is used though, and that I did not optimise in my current attempt, that can be found on the branch reworked_fast_lstbx. I only optimised the L.S. I needed for smtbx, i.e. where the scale between model and data is unknown and needs to be fitted. The class is non_linear_ls_with_separable_scale_factor. So, right now, there is nothing to worry about as far as the smtbx is not concerned! Unless I missed something…

Would that be acceptable then, if we don’t touch the features of scitbx.lstbx used outside of smtbx? The thing is that keeping both BLAS 2 and 3 implementations significantly increased the complexity of it all. Moreover it makes some alternative solutions we are considering, like moving part of the code to Python, more difficult. So we would prefer to have the freedom to break code using non_linear_ls_with_separable_scale_factor.

> Also, we cannot include anything GPL in CCTBX.

Yes, sure. The discussion went on a tangent, sorry.

Best wishes,


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