April 2017 - Ifeffit - millenia.cars.aps.anl.gov

SSRL EXAFS Summer School
by Ritimukta Sarangi 10 Apr '17

10 Apr '17

Hello folks, This is a reminder that today is the last day to apply for the summer school in April. I encourage you to visit the site at: http://www-ssrl.slac.stanford.edu/conferences/workshops/exafs2017/index.html <http://www-ssrl.slac.stanford.edu/conferences/workshops/exafs2017/index.html>. Best Wishes, -Riti Sarangi

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Larch 0.9.33
by Matt Newville 05 Apr '17

05 Apr '17

Hi Folks, We've released and uploaded Larch 0.9.33. This have been many small fixes and improvements over the past year or so, including significant progress on handling X-ray diffraction data from X-ray micro-probes. There have also been improvements in Python 3 support,so that almost everything now works in both Python 2.7 and 3.6. The "server mode" for Athena and Artemis now works on all platforms and I strongly encourage everyone to use this over the ifeffit back end. Progress has been made on the xyfit app, a peak fitting GUI. It's not complete, but any feedback on functionality or usability at this point would be greatly appreciated. To install, please see http://cars.uchicago.edu/xraylarch/installation.html --Matt Newville

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Conflicting FEFF calculation
by Ashis Biswas 04 Apr '17

04 Apr '17

Dear All, I have a problem of conflicting FEFF calculation for tris(acetate-O)arsenic [As(OCOCH3)3] (TAA) and tris(phenyl thio)arsenic [As(SC6H5)3] (TPA); respective cif and atom input files are attached. In Artemis, when I import TAA after TPA, the paths obtained for TAA from FEFF calculation are different compared to the scenario when I import and calculate the path for TAA at first. The problem is similar in both computers with Windows 7 home premium 64 bit operating system and 0.9.24 version of Demeter and Windows 7 professional 32 bit operating system and 0.9.25 version of Demeter. I have even tried a scenario, where I discarded both FEFF objects after getting inconsistent results for TAA and then imported TAA at first without restarting Artemis and I got wrong paths again, indicating software can remember from last calculation. Any explanation for this problem will be deeply appreciated. With regards, Ashis -- Dr. Ashis Biswas Alexander von Humboldt Postdoctoral Fellow Environmental Geochemistry Group University of Bayreuth Room: 211, Geo III Universitätsstraße 30, 95447 Bayreuth, Germany Ph. No.: +49 921 553991; Fax:+49 921 552334

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