[cctbxbb] failing test with CCP4 7.0.18

[richard.gildea at diamond.ac.uk]

I don't understand exactly what Ralf was testing here, but this test dates from the early days of cctbx (2002) and as far as I am aware hasn't caused any problems until now.

CCP4 update 18 actually appears to be distributing an older version of shelxl than update 14, is this correct? Hopefully the guys at CCP4 can shed some light on what the difference in the shelxl versions they are distributing might be. I don't see any mention of shelxl updates at http://www.ccp4.ac.uk/updates/

$ /dls_sw/apps/ccp4/64/7.0/update14/ccp4-7.0/bin/shelxl

 +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
 +  SHELXL -  CRYSTAL STRUCTURE REFINEMENT  -   MULTI-CPU VERSION  +
 +  Copyright(C) George M. Sheldrick 1993-2014     Version 2014/7  +
 +                             started at 14:36:05 on 01-Sep-2016  +
 +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++

$ /dls_sw/apps/ccp4/64/7.0/update18/ccp4-7.0/bin/shelxl

 +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
 +  SHELXL -  CRYSTAL STRUCTURE REFINEMENT  -   MULTI-CPU VERSION  +
 +  Copyright(C) George M. Sheldrick 1993-2016     Version 2016/4  +
 +                             started at 14:36:42 on 01-Sep-2016  +
 +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++

Cheers,

Richard


Dr Richard Gildea
Data Analysis Scientist
Tel: +441235 77 8078

Diamond Light Source Ltd.
Diamond House
Harwell Science & Innovation Campus
Didcot
Oxfordshire
OX11 0DE

________________________________________
From: cctbxbb-bounces at phenix-online.org [cctbxbb-bounces at phenix-online.org] on behalf of markus.gerstel at diamond.ac.uk [markus.gerstel at diamond.ac.uk]
Sent: 19 August 2016 10:19
To: cctbxbb at phenix-online.org
Subject: [cctbxbb] failing test with CCP4 7.0.18

Hi,

The test

   libtbx.python $(libtbx.find_in_repositories cctbx/development/run_shelx.py) P31

works with CCP4 7.0.17, but fails when run with SHELXL from CCP4 7.0.18.

The test apparently involves creating a small random crystal structure, calculating the structure factors and solving the structure using SHELXL.
The updated SHELXL version creates deterministic, but slightly different anisotropic temperature factors.
I am not sure if this is a problem with the test or with the SHELXL update.
Could anybody have a look into that?

-Markus

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