November 2016 - Ifeffit - millenia.cars.aps.anl.gov

trouble installing deter on a mac
by justin park 20 Nov '16

20 Nov '16

Hello, I have followed the steps to install macports on my mac and it seems to be working. However when I went to port in demeter it start and fails rather quickly giving this error message. Error: org.macports.archivefetch for port libcxx returned: archivefetch failed for libcxx @3.7.1_0+universal What do I need to do in macports to get it to properly fetch libcxx? Thanks, Justin

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Time reversibility of multiple scattering paths
by Inwood D. 18 Nov '16

18 Nov '16

Hi All, I've just been reading the paper with the following reference: Nashner, M. S.; Frenkel, A. I.; Adler, D. L.; Shapley, J. R.; Nuzzo, R. G. Structural Characterization of Carbon-Supported Platinum - Ruthenium Nanoparticles from the Molecular Cluster. J. Am. Chem. Soc. 1997, 7863, 7760-7771. In particular I was interested about the data analysis section on page 7763 (footnote 32) where the authors talk about time reversibility of multiple scattering paths. It is mentioned that the collinear DS path, in the fcc structure, (M - M(1) - M(4) - M) is time reversed, so has twice the degeneracy, but that the collinear TS path (M - M(1) - M(4) - M(1) - M) is not time reversed. Why is the DS path time reversible, but not the TS path despite the apparent 'symmetry' of the TS path? What makes a scattering path time reversible? Does time reversibility only apply to collinear paths or can it also apply to triangular paths as well? Thanks for your help, David David W Inwood PhD Researcher Chemistry University of Southampton Southampton, UK SO17 1BJ

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Athena crashing with "Larch_Server not found"
by Frederik Eistrup 14 Nov '16

14 Nov '16

Dear List, Recently installed Demeter on Ubuntu for a master's lab work at Bessy II (HZBerlin), with help from David Hughe's instructions (https://bruceravel.github.io/demeter/documents/SinglePage/demeter_nonroot.h…) When I run Athena ("dathena" in comand line) the interface window appears but command line has output: $ dathena Trying Larch server: /home/frederik/perl5/lib/perl5/x86_64-linux-gnu-thread-multi/Demeter/share/ini/larch_server.ini Trying Larch server: larch_server -p 4966 start Can't exec "larch_server": No such file or directory at /home/frederik/perl5/lib/perl5/x86_64-linux-gnu-thread-multi/Larch.pm line 66. Later, when i try to import a data-file, column selection windows shows up as it should, but after i've chosen numerator and press OK, the whole Athena crashes. Message on terminal (sorry I know its massive...): Attribute (bkg_pre1) does not pass the type constraint because: Validation failed for 'LaxNum' with value 9997,000 at accessor Demeter::Data::bkg_pre1 (defined at /home/frederik/perl5/lib/perl5/x86_64-linux-gnu-thread-multi/Demeter/Data.pm line 258) line 7 Demeter::Data::bkg_pre1('Demeter::Data=HASH(0xd91e330)', '9997,000') called at /home/frederik/perl5/lib/perl5/x86_64-linux-gnu-thread-multi/Demeter/Data/Defaults.pm line 48 Demeter::Data::Defaults::resolve_defaults('Demeter::Data=HASH(0xd91e330)') called at /home/frederik/perl5/lib/perl5/x86_64-linux-gnu-thread-multi/Demeter/Data/Mu.pm line 290 Demeter::Data::Mu::initialize_e0('Demeter::Data=HASH(0xd91e330)') called at /home/frederik/perl5/lib/perl5/x86_64-linux-gnu-thread-multi/Demeter/Data/Mu.pm line 270 Demeter::Data::Mu::put_data('Demeter::Data=HASH(0xd91e330)') called at /home/frederik/perl5/lib/perl5/x86_64-linux-gnu-thread-multi/Demeter/Data.pm line 734 Demeter::Data::_update('Demeter::Data=HASH(0xd91e330)', 'all') called at /home/frederik/perl5/lib/perl5/x86_64-linux-gnu-thread-multi/Demeter/UI/Athena/IO.pm line 648 Demeter::UI::Athena::IO::_group('Demeter::UI::Athena=HASH(0xbcd018)', 'Demeter::UI::Athena::ColumnSelection=HASH(0xd949d08)', 'Demeter::Data=HASH(0xd91e330)', 'HASH(0xd91a8e8)', '/home/frederik/Desktop/Spectroscopy with Synchrothron Radiation/Praktikum_results/nanoXANES/Prakt_W_XANES_E_d70_1.log', '/home/frederik/Desktop/Spectroscopy with Synchrothron Radiation/Praktikum_results/nanoXANES/Prakt_W_XANES_E_d70_1.log', 0, 0) called at /home/frederik/perl5/lib/perl5/x86_64-linux-gnu-thread-multi/Demeter/UI/Athena/IO.pm line 531 Demeter::UI::Athena::IO::_data('Demeter::UI::Athena=HASH(0xbcd018)', '/home/frederik/Desktop/Spectroscopy with Synchrothron Radiation/Praktikum_results/nanoXANES/Prakt_W_XANES_E_d70_1.log', '/home/frederik/Desktop/Spectroscopy with Synchrothron Radiation/Praktikum_results/nanoXANES/Prakt_W_XANES_E_d70_1.log', 1, 0) called at /home/frederik/perl5/lib/perl5/x86_64-linux-gnu-thread-multi/Demeter/UI/Athena/IO.pm line 193 Demeter::UI::Athena::IO::Import('Demeter::UI::Athena=HASH(0xbcd018)') called at /home/frederik/perl5/lib/perl5/x86_64-linux-gnu-thread-multi/Demeter/UI/Athena.pm line 862 Demeter::UI::Athena::OnMenuClick('Wx::Frame=HASH(0x9a617f0)', 'Wx::CommandEvent=SCALAR(0xc3a9480)', 'Demeter::UI::Athena=HASH(0xbcd018)') called at /home/frederik/perl5/lib/perl5/x86_64-linux-gnu-thread-multi/Demeter/UI/Athena.pm line 784 Demeter::UI::Athena::__ANON__('Wx::Frame=HASH(0x9a617f0)', 'Wx::CommandEvent=SCALAR(0xc3a9480)') called at /home/frederik/perl5/bin/dathena line 31 eval {...} at /home/frederik/perl5/bin/dathena line 31 So, where is the problem? Can anyone helo with this? Made sure larch was installed through sudo apt-get install, but all stays the same. Thanks for any help! Frederik David Hughes' guide to Demeter Installation on Ubuntu ...<https://bruceravel.github.io/demeter/documents/SinglePage/demeter_nonroot.h…> bruceravel.github.io David Hughes' guide to Demeter Installation on Ubuntu¶ These instructions cover a non-root manual build of Bruce Ravel's Demeter package under Ubuntu 12.04. Found out that Athena

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athena LCF issue
by fred.mosselmans＠diamond.ac.uk 08 Nov '16

08 Nov '16

Dear Bruce, I realise you may be travelling soon , This is not a very serious bug as I have work rounds. I was demonstrating linear combination fitting in Athena using the gold thiobacteria example this week. I am using 9.25 on a windows 7 computer. I read in all the data from the cynaobacteria project file I mark 5 or 6 standards In the LCF tab I use marked groups, untick the sum weights to 1 option leaving just the all weights between 0 and 1 option selected. I pick a sample spectrum eg 4.73 I select fit all combinations It rolls through them and reports the apparently correct results but an error message is reported: Redundant argument in sprint at C:/... /AppData/Roaming/DemeterPerl/perl/site/lib/Demeter/UI/Athena/LCF.prm line 780, <F> line 122 Clicking any of the answers in the combinatorics tab brings up this error again. If I do a fit of lot of spectra using the same set of standards, I get a similar error message except this time it is line 906 and some of the combined spectra don't plot properly until you refit them as a single spectra in the standards tab I attach a log file but not a project as I assume you can find that on github! Regards Fred J.F.W. Mosselmans Prinicipal Beamline Scientist I18 Diamond Light Source Ltd Diamond House Harwell Campus Didcot OX11 0DE P + 44 1235 778568 M + 44 7785510211 E fred.mosselmans(a)diamond.ac.uk -- This e-mail and any attachments may contain confidential, copyright and or privileged material, and are for the use of the intended addressee only. If you are not the intended addressee or an authorised recipient of the addressee please notify us of receipt by returning the e-mail and do not use, copy, retain, distribute or disclose the information in or attached to the e-mail. Any opinions expressed within this e-mail are those of the individual and not necessarily of Diamond Light Source Ltd. Diamond Light Source Ltd. cannot guarantee that this e-mail or any attachments are free from viruses and we cannot accept liability for any damage which you may sustain as a result of software viruses which may be transmitted in or with the message. Diamond Light Source Limited (company no. 4375679). Registered in England and Wales with its registered office at Diamond House, Harwell Science and Innovation Campus, Didcot, Oxfordshire, OX11 0DE, United Kingdom

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port for demeter failure
by justin park 04 Nov '16

04 Nov '16

Hello, I have followed the steps to install macports on my mac and it seems to be working. However when I went to port in demeter it start and fails rather quickly giving this error message. Error: org.macports.archivefetch for port libcxx returned: archivefetch failed for libcxx @3.7.1_0+universal What do I need to do in macports to get it to properly fetch libcxx? Thanks, Justin

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Postdoc Position
by Mengling Stuckman 03 Nov '16

03 Nov '16

Hello, all, Thanks to Bruce for the support of posting spectroscopy-related positions! My advisor, Christina Lopano, (christina.lopano(a)netl.doe.gov) at DOE-National Energy Technology Lab (NETL), is looking for a post-doc, as a synchrotron geochemist. You can see more information about the position here: https://www.zintellect.com/Posting/Details/2710 You can also reference the following website for more DOE-NETL related positions: http://orau.gov/netl/applicants/current-opportunities.html Please let anyone who might be interested know. Thank you, Mengling -- Mengling Stuckman ORISE Research Fellow National Energy Technology Laboratory U.S. Department of Energy Pittsburgh, PA mengling.stuckman(a)netl.doe.gov Office: 412-386-7387

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Larch mback error report
by Sean Fackler 02 Nov '16

02 Nov '16

Dear Larch developers (Matt), I believe I found an error in the mback function where I get a NameError saying the name ‘f1_chantler’ is not defined. I found that simply adding f1_chantler to the larch_plugins.xray import section in mback.py fixes the problem. I have included the modified mback.py code, my input data (SigScan226827.txt), project code (mback_test.py), and the error I received (mback_error.txt). I am running python 2.7 with anaconda as my manager, macOS Sierra v10.12, on a mid-2015 15” MacBook pro. I hope this report is correct and helpful. Regards, Sean Sean Fackler, PhD Joint Center for Artificial Photosynthesis Lawrence Berkeley National Lab 1 Cyclotron Rd Mail Stop 30R0205 Berkeley CA, 94720 Mobile: 609-613-8734

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