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<body class='hmmessage'><div dir='ltr'>It appears to me that update 18 has "<span style="color: rgb(68, 68, 68); font-family: "Segoe UI", "Segoe UI Web Regular", "Segoe UI Symbol", "Helvetica Neue", "BBAlpha Sans", "S60 Sans", Arial, sans-serif; font-size: 15px; line-height: 21.3px; background-color: rgb(255, 255, 255);"> </span><span style="color: rgb(68, 68, 68); font-family: "Segoe UI", "Segoe UI Web Regular", "Segoe UI Symbol", "Helvetica Neue", "BBAlpha Sans", "S60 Sans", Arial, sans-serif; font-size: 15px; line-height: 21.3px; background-color: rgb(255, 255, 255);">2016/4</span><span style="font-size: 12pt;">" ShelXL version whereas update 14 - "</span>2014/7<span style="font-size: 12pt;">" which is older (and more stable). It worth noting the version </span>"<span style="color: rgb(68, 68, 68); font-family: "Segoe UI", "Segoe UI Web Regular", "Segoe UI Symbol", "Helvetica Neue", "BBAlpha Sans", "S60 Sans", Arial, sans-serif; font-size: 15px; line-height: 21.3px; background-color: rgb(255, 255, 255);">2016/4</span><span style="font-size: 12pt;">" has a number of bugs that could easily break tests (in particularly related to symmetry operators and H-bonds).</span><div><br></div><div><a href="http://www.xrayforum.co.uk/viewtopic.php?f=124&t=2761" target="_blank">http://www.xrayforum.co.uk/viewtopic.php?f=124&t=2761</a></div><div><a href="http://www.xrayforum.co.uk/viewtopic.php?f=122&t=2758" target="_blank">http://www.xrayforum.co.uk/viewtopic.php?f=122&t=2758</a><br><div><br></div><div>Cheers,</div><div>Oleg.</div><div><br><br><div>> From: richard.gildea@diamond.ac.uk<br>> To: cctbxbb@phenix-online.org<br>> Date: Thu, 1 Sep 2016 13:39:32 +0000<br>> CC: ccp4@stfc.ac.uk<br>> Subject: Re: [cctbxbb] failing test with CCP4 7.0.18<br>> <br>> 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.<br>> <br>> 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/<br>> <br>> $ /dls_sw/apps/ccp4/64/7.0/update14/ccp4-7.0/bin/shelxl<br>> <br>> +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++<br>> + SHELXL - CRYSTAL STRUCTURE REFINEMENT - MULTI-CPU VERSION +<br>> + Copyright(C) George M. Sheldrick 1993-2014 Version 2014/7 +<br>> + started at 14:36:05 on 01-Sep-2016 +<br>> +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++<br>> <br>> $ /dls_sw/apps/ccp4/64/7.0/update18/ccp4-7.0/bin/shelxl<br>> <br>> +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++<br>> + SHELXL - CRYSTAL STRUCTURE REFINEMENT - MULTI-CPU VERSION +<br>> + Copyright(C) George M. Sheldrick 1993-2016 Version 2016/4 +<br>> + started at 14:36:42 on 01-Sep-2016 +<br>> +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++<br>> <br>> Cheers,<br>> <br>> Richard<br>> <br>> <br>> Dr Richard Gildea<br>> Data Analysis Scientist<br>> Tel: +441235 77 8078<br>> <br>> Diamond Light Source Ltd.<br>> Diamond House<br>> Harwell Science & Innovation Campus<br>> Didcot<br>> Oxfordshire<br>> OX11 0DE<br>> <br>> ________________________________________<br>> From: cctbxbb-bounces@phenix-online.org [cctbxbb-bounces@phenix-online.org] on behalf of markus.gerstel@diamond.ac.uk [markus.gerstel@diamond.ac.uk]<br>> Sent: 19 August 2016 10:19<br>> To: cctbxbb@phenix-online.org<br>> Subject: [cctbxbb] failing test with CCP4 7.0.18<br>> <br>> Hi,<br>> <br>> The test<br>> <br>> libtbx.python $(libtbx.find_in_repositories cctbx/development/run_shelx.py) P31<br>> <br>> works with CCP4 7.0.17, but fails when run with SHELXL from CCP4 7.0.18.<br>> <br>> The test apparently involves creating a small random crystal structure, calculating the structure factors and solving the structure using SHELXL.<br>> The updated SHELXL version creates deterministic, but slightly different anisotropic temperature factors.<br>> I am not sure if this is a problem with the test or with the SHELXL update.<br>> Could anybody have a look into that?<br>> <br>> -Markus<br>> <br>> --<br>> This e-mail and any attachments may contain confidential, copyright and or privileged material, and are for the use of the intended addressee only. 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Registered in England and Wales with its registered office at Diamond House, Harwell Science and Innovation Campus, Didcot, Oxfordshire, OX11 0DE, United Kingdom<br>> <br>> <br>> _______________________________________________<br>> cctbxbb mailing list<br>> cctbxbb@phenix-online.org<br>> http://phenix-online.org/mailman/listinfo/cctbxbb<br>> <br>> _______________________________________________<br>> cctbxbb mailing list<br>> cctbxbb@phenix-online.org<br>> http://phenix-online.org/mailman/listinfo/cctbxbb<br></div></div></div> </div></body>
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