[cctbxbb] failing test with CCP4 7.0.18

eugene.krissinel at stfc.ac.uk eugene.krissinel at stfc.ac.uk
Fri Sep 16 07:45:35 PDT 2016


Oleg is correct regarding the version numbers, that is, update 18 delivers the latest version of SHELXL. Regarding the bugs, they should be reported to the developer. CCP4 is mainly a distribution body, and we distribute what (external) developers instruct us to do.

Eugene


________________________________
From: owner-ccp4 at dlmail2.dl.ac.uk [owner-ccp4 at dlmail2.dl.ac.uk] on behalf of richard.gildea at diamond.ac.uk [richard.gildea at diamond.ac.uk]
Sent: Friday, September 16, 2016 11:34 AM
To: cctbxbb at phenix-online.org
Cc: CCP4
Subject: [ccp4]: RE: [cctbxbb] failing test with CCP4 7.0.18

Could anyone from the CCP4 team comment on this?

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 Oleg Dolomanov [oleg at olexsys.org]
Sent: 01 September 2016 14:58
To: cctbx mailing list
Cc: CCP4
Subject: Re: [cctbxbb] failing test with CCP4 7.0.18

It appears to me that update 18 has " 2016/4" ShelXL version whereas update 14 - "2014/7" which is older (and more stable). It worth noting the version "2016/4" has a number of bugs that could easily break tests (in particularly related to symmetry operators and H-bonds).

http://www.xrayforum.co.uk/viewtopic.php?f=124&t=2761
http://www.xrayforum.co.uk/viewtopic.php?f=122&t=2758

Cheers,
Oleg.


> From: richard.gildea at diamond.ac.uk
> To: cctbxbb at phenix-online.org
> Date: Thu, 1 Sep 2016 13:39:32 +0000
> CC: ccp4 at stfc.ac.uk
> Subject: Re: [cctbxbb] failing test with CCP4 7.0.18
>
> 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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