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

possible minor bug in atoms in artemis probably just me
by fred.mosselmans＠diamond.ac.uk 04 Oct '12

04 Oct '12

Hi Bruce et al. I searched the mailing list for something similar as i feel this is so obvious it must be there to find. However i could n't find it so ... Also there's are easy workable workarounds so it's not very important. I was XAS data for atoms that sit in substituted sites in a known lattices - Sr in calcite, If i build the calcite lattice in atoms stand alone and save output from there and read into artemis then substitute Sr for Ca before running Feff etc. And import to Artemis the world is lovely (viewed on the perspective does the program continue working perspective and no wider one.) If i try to either read my Sr prj and then do the same (i.e. typing the xtal paras in) within artemis or just try to do that before reading in the Sr data the program crashes as soon as i try to run atoms. The log file error line is: Can't call method "element" without a package or object reference at C:/strawberry/perl/site/lib/Demeter/Atoms/Absorption.pm line 31. If i read the saved atoms input file (from stand-alone) into Demeter it runs fine. So i guess something is set up when i save it in stand alone atoms that ain't inputted by me and that helps out. Maybe this is meant to happen as people are supposed to read in cif files and the like and for slow people like myself who enter things by hand there are obstacles left strewn on the road. Fred The atoms inp file is attached. This works however entering these same xtal paras by hand doesn't if it's my hand(s) There are more recent calcite lattice paras but that doesn't affect the process. -- 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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D-Athena Request
by BradleyW Miller 03 Oct '12

03 Oct '12

Hi, A minor (I hope) request for D-Athena on PC's. When running a LCF (eg collected a spectrum and named it AsScan1) and exporting the LCF predicted results to an excel file, the default name of the newly created xls file is "combinatorial.xls". In Athena (on PC) the default output file name was the name of the spectra you are fitting (eg AsScan1.cvs). If the default in D-Athena could be the name of the original spectra again that would be very appreciated. If it could be the name of the spectra and the name of the fit space (eg. AsScan1.derv.xls or AsScan1.norm.xls or AsScan1.Chi.xls)... I may have to dance a jig in your honor. Thanks for your time and the freeware. Respectfully, Bradley W. Miller, Ph.D. Post Doctoral Fellow Oak Ridge Institute for Science and Education U. S. Environmental Protection Agency National Risk Management Research Laboratory Land Remediation and Pollution Control Division 5995 Center Hill Avenue, Cincinnati, OH 45224-1702 Office: (513) 487-2889 Miller.BradleyW(a)epa.gov Fax: (513) 569-7879 www.epa.gov www.tinyurl.com/bwmiller The great tragedy of Science—the slaying of beautiful hypothesis by an ugly fact.— Thomas H. Huxley Views or Opinions expressed in this email is solely representative of the sender and does not represents those of the EPA or any other agency.

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Quick first shell (QFS) theory in Artemis
by Bruce Ravel 02 Oct '12

02 Oct '12

Hi all, One of the bugs reported last week involved a project file which made extensive use of the "quick first shell" -- or QFS -- feature of Artemis. The bug involved a problem importing such paths from a saved project file. That bug has been fixed in the 0.9.13 release that I announce a short while ago. This project file that triggered the bug reminded me of an issue that has come up at several recent XAS training courses that I have participated in. In situations where rather little is known about the structure of a material, there is a thought that the QFS tool could provide a model-independent way of generating scattering amplitudes and phase shifts for atoms suspected of being in the material. While the QFS tool is a reasonable thing for atoms in the first coordination shell (hence the name!), this is a dangerous practice for atoms at longer distances. Artemis does not police its misuse in this way beyond simply issuing a warning sugesting that you may be doing something inappropriate. A full discussion of this topic is rather lengthy, so I will refer you to a wiki page that I wrote: http://cars9.uchicago.edu/ifeffit/Demeter/QFS If you have considered using the QFS tool for atoms beyond the first coordination shell, please read that wiki page all the way to the end. Regards, B -- Bruce Ravel ------------------------------------ bravel(a)bnl.gov National Institute of Standards and Technology Synchrotron Methods Group at NSLS --- Beamlines U7A, X24A, X23A2 Building 535A Upton NY, 11973 Homepage: http://xafs.org/BruceRavel Software: https://github.com/bruceravel

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news + 0.9.13
by Bruce Ravel 02 Oct '12

02 Oct '12

Hi! I just gave Demeter's homepage a make-over. It's looking quite nice: http://bruceravel.github.com/demeter/ Links for downloading the windows packages are on the left. I also just posted version 0.9.13 on the downloads site and tagged the source code. I am trying something new with this release. Rather than rebuilding the whole Windows installer package with each release, I am now making Windows updater packages. It works like this: * Whenever I make a big change to Demeter or any of its dependencies, I will release a new Windows installer package. * For bug fixes and feature enhancements, I will release a new updater package. * The updater should be installed ON TOP OF the installer package. The current installer is Demeter 0.9.12. The current updater will update that to 0.9.13. If you have already installed 0.9.12 on your Windows computer, simply download and run the updater. If you have not yet installed 0.9.12, download both packages. Run the installer first, then run the updater. If that is not clear, everything is explained in detail at http://cars9.uchicago.edu/ifeffit/Demeter/WindowsUpdater This update fixes all of the problems that were reported last week on the mailing list. Here is the list of changes: https://github.com/bruceravel/demeter/blob/master/Changes.org Regards, B -- Bruce Ravel ------------------------------------ bravel(a)bnl.gov National Institute of Standards and Technology Synchrotron Methods Group at NSLS --- Beamlines U7A, X24A, X23A2 Building 535A Upton NY, 11973 Homepage: http://xafs.org/BruceRavel Software: https://github.com/bruceravel

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Re: [Ifeffit] GDS parameters
by Matt Newville 01 Oct '12

01 Oct '12

John, On Mon, Oct 1, 2012 at 12:13 AM, John Farell <john_far(a)rediffmail.com> wrote: > > Dear friends, > > We are doing an experiment of temperature based phase transition. I need to get the values of all four GDS > parameters with errors. I know the theoretical model (i. e., atoms page). But to get all the four parameter > values with errors (amp, enot, delr, ss ). For this I cannot "set" all the parameters as well ass I cannot > guess all the parameters. Any suggestions for this problem ?. It's a bit hard for me to tell whether the question is about how to operate the program, or about some problem with operating it the way you think it should work. Why can't you set all the parameters? Are you unable to do this, or this something that you want to not do? Similarly, why can't you guess all the parameters? Is it that the Artemis GUI is not letting you do this? --Matt

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Athena closing on data import
by jiahui 01 Oct '12

01 Oct '12

Dear list, I have the problem of Athena closing on data import without any message. I went through the threads about this topic but fail to find the solution. I really appreciate that anyone can tell me how to fix it. Best regards, jiahui -----Original Message----- From: ifeffit-bounces(a)millenia.cars.aps.anl.gov [mailto:ifeffit-bounces@millenia.cars.aps.anl.gov] On Behalf Of ifeffit-request(a)millenia.cars.aps.anl.gov Sent: 28 September 2012 18:00 To: ifeffit(a)millenia.cars.aps.anl.gov Subject: Ifeffit Digest, Vol 115, Issue 26 Send Ifeffit mailing list submissions to ifeffit(a)millenia.cars.aps.anl.gov To subscribe or unsubscribe via the World Wide Web, visit http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit or, via email, send a message with subject or body 'help' to ifeffit-request(a)millenia.cars.aps.anl.gov You can reach the person managing the list at ifeffit-owner(a)millenia.cars.aps.anl.gov When replying, please edit your Subject line so it is more specific than "Re: Contents of Ifeffit digest..." Today's Topics: 1. Re: (D) Athena closing on data import (Bruce Ravel) 2. Re: Issue On Re-Open of File in Artemis (Bruce Ravel) ---------------------------------------------------------------------- Message: 1 Date: Thu, 27 Sep 2012 13:05:32 -0400 From: Bruce Ravel <bravel(a)bnl.gov> To: XAFS Analysis using Ifeffit <ifeffit(a)millenia.cars.aps.anl.gov> Subject: Re: [Ifeffit] (D) Athena closing on data import Message-ID: <1870787.0HCcKRKktn(a)lachesis.bnl.gov> Content-Type: text/plain; charset="us-ascii" On Thursday, September 27, 2012 01:22:36 PM Jeremy Thorbahn wrote: > I had not anticipated that the > turnaround time on getting a fix for my problem would be within the > hour Well, it's good timing to post to the list as I am walking back to my desk after a couple of hours at the beamline. :) Glad it worked out for you. B -- Bruce Ravel ------------------------------------ bravel(a)bnl.gov National Institute of Standards and Technology Synchrotron Methods Group at NSLS --- Beamlines U7A, X24A, X23A2 Building 535A Upton NY, 11973 Homepage: http://xafs.org/BruceRavel Software: https://github.com/bruceravel ------------------------------ Message: 2 Date: Thu, 27 Sep 2012 13:59:40 -0400 From: Bruce Ravel <bravel(a)bnl.gov> To: XAFS Analysis using Ifeffit <ifeffit(a)millenia.cars.aps.anl.gov> Subject: Re: [Ifeffit] Issue On Re-Open of File in Artemis Message-ID: <6179390.OcvHgOAaDK(a)lachesis.bnl.gov> Content-Type: text/plain; charset="us-ascii" Dan, Saving and reloading a project which uses a quick first shell path is very very broken right now. Getting it completely right may take a while. Sorry for that. B On Thursday, September 27, 2012 04:23:43 PM Daniel Whittaker wrote: > I am having an issue with a project i was working on yesterday - one i > hope can be resolved rather easily. > I was working on the project yesterday then i saved the file and > closed Artemis and all was well. > > However, today when i try and open the file and continue working on it > it instantly crashes the software on pressing FIT. First thing this > morning i updated to version 0.9.12. I am modelling using the first > shell fit that is built in - possible source of error? > I dont know the root cause of the issue as everything i have done here > i have done before with other datasets with no issue. I have tried > starting from scratch and reinstalling the software too but the issue > persists - it all works well (when startingg from scratch) until it > is saved and then tried to reopen. -- Bruce Ravel ------------------------------------ bravel(a)bnl.gov National Institute of Standards and Technology Synchrotron Methods Group at NSLS --- Beamlines U7A, X24A, X23A2 Building 535A Upton NY, 11973 Homepage: http://xafs.org/BruceRavel Software: https://github.com/bruceravel ------------------------------ _______________________________________________ Ifeffit mailing list Ifeffit(a)millenia.cars.aps.anl.gov http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit End of Ifeffit Digest, Vol 115, Issue 26 ****************************************

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Importing Multiple Data Sets into Athena
by Daniel Whittaker 01 Oct '12

01 Oct '12

Hello all, I am having a small issue when importing multiple data sets into Athena all of which have a reference channel. The issue i am experiencing is that when importing multiple data sets together they do not all import correctly. The first data set (of all selected) imports fine (The data is Np and the reference Zr foil) - it imports the reference file which can be aligned to the calibration Zr foil file. However, the remainder of the files do not work at all, the reference channel does not import correctly at all. I have tried (best as i can tell) all of the pre-process options to no avail. When i import them individually it works although I have to tell it what element the ref channel is and the edge and E0 (couldn't the edge and E0 be linked such that selection of one filled the other?) but this isn't too much of an issue. It is by no means a massive problem but i thought i would ask if there is a way around it or if it is a real bug? All other multiple data processing - such as "align marked groups" - works fine. Regards, Dan Whittaker

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(D) Athena closing on data import
by Jeremy Thorbahn 27 Sep '12

27 Sep '12

Hi all, Since I upgraded to the Demeter version of Athena some months ago, I have been basically unable to use it for some of my data since immediately upon import, the program shuts itself down with no message. I have Athena 0.8.056 installed as well and do not have the same issue there, so I have been using that version just fine but I thought I should report this issue or seek advice if it is a fault of my data and not the program. I have 0.9.12 and the issue persists. It only occurs with my set of data from the HXMA beamline at the Canadian Light Source as well, I have successfully imported data from other beamlines. I am using Windows 7 Home 64-bit. I have attached a sample data file which causes the crash. Regards, Jeremy

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Demeter 0.9.12
by Bruce Ravel 26 Sep '12

26 Sep '12

Hi, I prefer not to make multiple releases of my software within a week. Unfortunately, there were just too many problems with last week's release, many of which were discussed right here on the mailing list. There are no new features, just a bunch of fixed bugs. The windows installer is available for download at https://github.com/bruceravel/demeter/downloads I tagged release 0.9.12 at github. For a complete list of changes see: https://github.com/bruceravel/demeter/blob/master/Changes.org Installation instructions: http://bruceravel.github.com/demeter/pods/installation.pod.html Reporting bugs: http://bruceravel.github.com/demeter/pods/bugs.pod.html or use the github issue tracker: https://github.com/bruceravel/demeter/issues As always, use this mailing list to report problems or to make suggestions. Regards, B -- Bruce Ravel ------------------------------------ bravel(a)bnl.gov National Institute of Standards and Technology Synchrotron Methods Group at NSLS --- Beamlines U7A, X24A, X23A2 Building 535A Upton NY, 11973 Homepage: http://xafs.org/BruceRavel Software: https://github.com/bruceravel

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Re: [Ifeffit] Why different installations of Atoms generate different results?
by Tsuei, Ku-Ding 25 Sep '12

25 Sep '12

Dear Matt, Thanks for your positive reply. You are opening a door to solving my problem. Attached are the fpj file generated by (D)Artemis and the apj file by the old Artemis, respectively. They cannot be opened by Note Pad nor by Word Pad, so I do not know their contents. I actually generated these projects from scratch solely by File -> open project or data (Au.inp) in (D)Artemis (or alternatively from Feff calculations -> Add) or by File -> Open file in the old Artemis without inputting any data. I just wish to look at what kind of EXAFS spectra generated purely by calculation before using them for model fitting. For (D)Artemis I went through Run Atoms -> Run Feff and could select any path from the path list, click chi(k) and then Plot selection. Of course now I know how to change k-weighting in the Plot window. I know which path is plotted because each path corresponds to a single curve with its own color and the path names are included in the legend. For the old Artemis I went through Run Atoms -> Run Feff and clicked import All paths. Again I could select any path in the list and Plot k, R and q with a choice of k-wieghting. Similarly each path corresponds to a single curve with its own color and the path names are included in the legend. These steps illustrate how I copied these plots into the pdf file I sent to the mail list. The path page in the old Artemis contains some more information as Path parameter math expression side by side to the Data & Paths list. They are N:6, S02:amp, delE0:enot, delR:delr and sigma^2:ss. Indeed you are right that changing them to numbers results in different plots. But I thought I should keep the default path parameters intact because they are supposed to be from calculation . Moreover, many of these path parameters do not have similar math expressions in (D)Artemis. See the next paragraph. Yes, I followed Bruce's suggestion to go through the on line manual of (D)Artemis with loading the Au foil data first then up to The Path Page, aiming for fitting real data. I could generate paths from the Atoms and Feff window and plot their chi(k) and so on, identical to the previous project without loading in Au foil data. I could drag the selected paths from the Atoms window into the Data window. By selecting each path the associated parameters are displayed, but only N and (blank)=(S02)(?)=1, the rest fields are empty. Are they supposed to be filled like in the old Artemis? I then copied in math expression contents exactly the same as in the old Artemis. The plotting shows only the Au foil data. Then I pressed the yellow Fit button. A message box pops up: Fit cannot continue: You have not defined any fitting parameters. Could you offer more clues to continue? The (fit) project up to now is saved and attached. There are more problems running (D)Artemis on my Windows 7 Professional SP1. The program can load in the saved (fit) project described above but always crashes on loading the first project without Au foil data, no matter which compatibility mode I choose before starting. It may be worth noting that only the (D)Artemis DOS window appears when choosing None, Windows 7, Windows Vista SP2, Windows Vista SP1, Windows Vista, Windows 2000, and Windows NT 4.0 SP5. On choosing Windows XP SP3, Windows XP SP2, Windows 98 / Windows Me, and Windows 95 there appears another DOS window on startup, D:\strawberry\perl\bin\perl.exe. I am not sure if these information may help solving the cash problem of (D)Artemis. On the other hand, the old Artemis can load in the project file with no Au foil data without crashing. Your help is greatly appreciated. Ku-Ding Date: Mon, 24 Sep 2012 09:10:48 -0500 From: Matt Newville <newville(a)cars.uchicago.edu> To: XAFS Analysis using Ifeffit <ifeffit(a)millenia.cars.aps.anl.gov> Cc: bravel(a)bnl.gov Subject: Re: [Ifeffit] Why different installations of Atoms generate different results? Dear Ku-Ding, On Sat, Sep 22, 2012 at 8:13 AM, Tsuei, Ku-Ding <tsuei(a)nsrrc.org.tw> wrote: > Hi Bruce, > > Thanks a lot for your reply and comments particularly on how to change > k-weight in (D)Artemis-Atoms. Sorry for not being able to provide clear > results stating exactly where my confusion came from. I was not sure if an > attachment could be readable to this email list but let me try this time. > Certainly I do not know how to retrieve data values from these plots yet. > > The attached pdf file compares the output plots of k^n*chi(k) with n=0, 1, 2 > and 3 of the Au L3 EXAFS of the shortest path calculated from Artemis-Atoms > in Demeter and old Artemis. I suppose to read identical plots of k^n*chi(k) > from different programs but they are not. That is why I feel confused. > > Your help on clearing my confusion is appreciated. Then I can move on to do > model fit on real data. > > Ku-Ding The two results you show are quite different, but you don't tell us how you got them, expect to say the they were calculated by Artemis-Atom and D(Artemis)-Atoms. This is an incomplete description, allowing many possible differences. To be clear, Atoms only generates the feff.inp file. These should be the same between the two versions, especially for as simple a case as fcc Au. Next, Feff has to be run. This will be the same, assuming the input files are the same. Next, Artemis reads in the output files from Feff (you say you're using the first shell only, but I encourage you to verify that), applies Path Parameters to these, and generates chi(k). Are the number of Paths used, and the Path Parameters (N*S02, sigma2, e0, deltaR) the same in these two calculations? I'd guess that they are not. Providing plots of outputs is helpful, but as is said many times here, providing the project file is much more helpful as it shows not only the final result, but how you got there. Cheers, --Matt ------------------------------

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Opening (D)Artemis error
by Raimundo Lora Serrano 24 Sep '12

24 Sep '12

Dear Bruce or colleagues, Below is the error written in the log file after importing a saved (D)Artemis project. I cannot save an Artemis project and open it again. Just have to start (again) from the beginning. As stated previously, the program just fails to launch. Thanks in advance, Raimundo ------------- Attribute (initial) does not pass the type constraint because: Validation failed for 'Str' with value undef at constructor Demeter::GDS::new (defined at C:/strawberry/perl/site/lib/Demeter/GDS.pm line 189) line 185 Demeter::GDS::new('Demeter::GDS', 'gds', 'guess', 'expandsto', '', 'mark', 0, 'group', 'lxjcm', 'stored', '', 'error', 0, 'highlighted', 0, 'Use', 1, 'trouble', '', 'mathexp', 1.00000, ...) called at C:/strawberry/perl/site/lib/Demeter/Fit.pm line 1410 Demeter::Fit::__ANON__('Demeter::Fit=HASH(0xc46c914)', 'folder', 'C:\Users\Rai\AppData\Roaming\demeter\stash\_dem_rhysjijw\fits...', 'regenerate', 0) called at C:/strawberry/perl/site/lib/Moose/Meta/Method/Overridden.pm line 38 Demeter::Fit::deserialize('Demeter::Fit=HASH(0xc46c914)', 'folder', 'C:\Users\Rai\AppData\Roaming\demeter\stash\_dem_rhysjijw\fits...', 'regenerate', 0) called at C:/strawberry/perl/site/lib/Demeter/UI/Artemis/Project.pm line 359 Demeter::UI::Artemis::Project::read_project('HASH(0xa7b54d4)') called at C:/strawberry/perl/site/lib/Demeter/UI/Artemis.pm line 833 Demeter::UI::Artemis::OnMenuClick('Wx::Frame=HASH(0x4c0b39c)', 'Wx::CommandEvent=SCALAR(0xc46f51c)') called at C:/strawberry/perl/site/lib/Demeter/UI/Artemis.pm line 346 Demeter::UI::Artemis::__ANON__('Wx::Frame=HASH(0x4c0b39c)', 'Wx::CommandEvent=SCALAR(0xc46f51c)') called at C:\strawberry\perl\site\bin\dartemis.bat line 29 eval {...} called at C:\strawberry\perl\site\bin\dartemis.bat line 29

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Why different installations of Atoms generate different results?
by Tsuei, Ku-Ding 24 Sep '12

24 Sep '12

Hi Bruce, I am a novice of this community and actually have less than two weeks of experience using IFEFFIT (version 1.2.11 with iff_013 update) and its front end packages Demeter (version 0.9.11) and its predecessor Horae (Athena, Artemis etc. version 0.8.014) running under Windows 7 Professional SP1. They are excellent software guiding me quickly into this EXAFS world. Thanks a lot. However, I feel confused by viewing different results (chi(k)) calculated from three installations of Atoms, namely Atoms within (D)Artemis, stand alone (D)Atoms, and Atoms within the old Artemis. I then used the simplest Au.inp as the input for all. I checked the path outputs making sure the generated paths are identical and selected individual paths. To my surprise the chi(k) curves have different envelopes and magnitudes from 3 Atoms. It seems to me that chi(k) are calculated from the same feff6 program and should be identical from any installation; no FT range is involved to affect chi(R). Could you help clarify my confusion? Perhaps the new Demeter can be improved further. It seems that only k^2*chi(k) is plotted in Atoms within (D)Artemis, and only k*chi(k) is plotted in the stand alone (D)Atoms by viewing the vertical labels in plots. There seems no obvious place I can change k-weighting like in the old Artemis. I have not been able to find where, such as Edit preference in the old Artemis, I can change the default parameters, or learn what parameters are used in doing FT (kmin, kmax) or window function and so on. I learn these preference parameters quickly owing to the extensive documents built-in side by side with "action tabs" in the old Artemis and the link to html documents in the old Athena. By the way, watching your videos is an excellent way to learn Demeter but I had to pause to search related projects or files to run side by side with videos; some links with video download sites could be very helpful. Look forward to reading your answers and utilizing the more powerful Demeter. Thanks again. Best regards, Ku-Ding Tsuei ------------------------ Ku-Ding Tsuei, PhD Associate Scientist National Synchrotron Radiation Research Center 101 Hsin-Ann Road Hsinchu Science Park Hsinchu, TAIWAN 30076, ROC email: tsuei(a)nsrrc.org.tw

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Demeter 0.9.11
by Bruce Ravel 20 Sep '12

20 Sep '12

Hi, Yesterday I posted a new version of the Windows installer for Demeter at https://github.com/bruceravel/demeter/downloads and tagged version 0.9.11. A couple problems recently discussed on this mailing list that have been addressed: * I believe I fixed the problem of Demeter not co-existing on a windows computer with another version of perl. See this thread: http://millenia.cars.aps.anl.gov/pipermail/ifeffit/2012-August/010683.html * Athena now correctly imports data with a reference of another element. See this thread: http://millenia.cars.aps.anl.gov/pipermail/ifeffit/2012- September/010700.html * Improved import of project files from the old version of Artemis. See http://millenia.cars.aps.anl.gov/pipermail/ifeffit/2012- September/010718.html There are several other improvements. For a complete list see: https://github.com/bruceravel/demeter/blob/master/Changes.org Installation instructions: http://bruceravel.github.com/demeter/pods/installation.pod.html Reporting bugs: http://bruceravel.github.com/demeter/pods/bugs.pod.html As always, use this mailing list to report problems or to make suggestions. Regards, B -- Bruce Ravel ------------------------------------ bravel(a)bnl.gov National Institute of Standards and Technology Synchrotron Methods Group at NSLS --- Beamlines U7A, X24A, X23A2 Building 535A Upton NY, 11973 Homepage: http://xafs.org/BruceRavel Software: https://github.com/bruceravel

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path averaging in Artemis
by Simon Cassidy 19 Sep '12

19 Sep '12

Dear Bruce, I've run into a problem with the new artemis' path finder. When running the attached feff.inp file in atoms, two separate paths are merged together. The two paths it is merging are Se-Fe2 (N=4, reff=4.456) and Se-Fe3 (N=8, reff=4.465) which it gives as (N=12, reff=4.4621). The same problem occurs for these paths when starting with the Fe core. The same feff.inp file generates the right path list when run in the old version of artemis. Please could you take a look at this? Many thanks, Simon

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Mac OS X Mountain Lion iXAFS
by Kyler Carroll 19 Sep '12

19 Sep '12

Hello, I havent seen a post yet pertaining to this issue so I thought I would share and perhaps see if there are solutions to my problem. I have recently upgraded my mac to run the new OS X Mountain Lion and in the process noticed that apple no longer supports or includes X11. They instead have moved to XQuartz http://xquartz.macosforge.org. I downloaded the new XQuartz to my computer and obviously still cannot access iXAFS. I was wondering if someone could offer some advice for me so that I can still run iXAFS on my macbook (Macbook pro OS X version 10.8, 2.3 GHz intel core i5). Thank you, Kyler J. Carroll, Ph.D. Assistant Project Scientist Department of NanoEngineering University of California, San Diego

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Demeter will not start without admin permissions
by Jason Gaudet 17 Sep '12

17 Sep '12

Hi all, I came across another Demeter startup issue that seems different from the mingw and perl conflicts previously discussed, and I'm pretty stumped. System: Demeter 0.9.10 on Windows 7 32bit Issue: All Demeter apps (dathena.bat, dartemis.bat, etc.) will no longer run as a user. Apps will only run when opened as an administrator. Trying to open as a user causes cmd window and splash screen to pop up and instantly disappear. No "compatibility mode" seems to help. The problem seemed to pop up sometime between August 2 and August 8, after upgrading to 0.9.10, but I downgraded to 0.9.0 and the problem persisted, so (likely) something changed in my Windows environment and not Bruce's software. The log: Can't load 'C:/strawberry/perl/site/lib/ auto/Ifeffit/Ifeffit.dll' for module Ifeffit: load_file:Invalid access to memory location at C:/strawberry/perl/lib/DynaLoader.pm line 200. at C:/strawberry/perl/site/lib/Demeter.pm line 36 Compilation failed in require at C:/strawberry/perl/site/lib/Demeter.pm line 36. BEGIN failed--compilation aborted at C:/strawberry/perl/site/lib/Demeter.pm line 36. Compilation failed in require at C:/strawberry/perl/site/lib/Demeter/UI/Athena.pm line 5. BEGIN failed--compilation aborted at C:/strawberry/perl/site/lib/Demeter/UI/Athena.pm line 5. Compilation failed in require at C:\strawberry\perl\site\bin\dathena.bat line 25. BEGIN failed--compilation aborted at C:\strawberry\perl\site\bin\dathena.bat line 25. I exchanged a few Emails with Bruce before realizing this is a bit more complex than I thought. We've thus figured out (I think) - Explicitly giving myself full permissions to C:/strawberry/perl/site/lib/auto/Ifeffit/ and %APPDATA%/demeter has no effect. - Although I have a cygwin version of perl, demeter is calling up the right one each time. Invoking perl with the full path in e.g. dathena.bat has no effect. I suspect the problem might not be in perl or any of Bruce's code, but in some behavior of ifeffit that was previously condoned by Windows but now requires elevated permissions. I understand ifeffit is written in fortran90 but I don't know if there's any aspect of it that might be affected by recent MS Visual C++ updates I've done on my laptop. (MS Visual C++ 2008 x86 9.0.30729.17 and MS Visual C++ 2010 x86 10.0.30319). I'm pretty sure MSVC2008 coincides with the time Demeter stopped working but it could just be a coincidence. There are also of course various security updates I can't easily sort through. I was hoping Matt might be able to point me in the right direction here; I don't know the inner workings of IFEFFIT and I might be far off track already. Thanks, Jason

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Re: [Ifeffit] questions about SEXAFS
by Zhaomo Tian 12 Sep '12

12 Sep '12

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Problem with Demeter Artemis 0.9.10
by Matt Frith 10 Sep '12

10 Sep '12

Hi All, I have come across an bug with Demeter 0.9.10. When I go to open an old format Artemis project file I will see, "Converting old-style project file to Demeter serialization" written in the progress bar, and then the program will quit without opening the file. The problem occurs on both 32 and 64bit Windows 7. I uninstalled the program and reinstalled Demeter 0.9.9 and there are no issues with 0.9.9. The dartemis.log contains: Can't locate object method "inp_is_feff8" via package "Demeter::Feff::External" at C:/strawberry/perl/site/lib/Demeter/Fit/Horae.pm line 110. I hope this is helpful. It seems to be similar to the problem posted by Riamundo, and I hope that I have not missed a previously posted solution. Attached is one of the project files that I have used. Sincerely, Matt Frith

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Washington (ifeffit)
by washington gomes 10 Sep '12

10 Sep '12

Dearcolleagues, I'm using the Ifeffit program command-line version 0.9c for win32 to analyze my data in the XAFS region. I did treatment at a data using ifeffit program , after making this adjustment i typed the following command: Ifeffit> save (my.save) Was saved a file with all parameters set. Then I typed the following command: Ifeffit> restore (my.save) Notonefilewasrestored. Whatcommands should I enter to retrieve this data set for use in another program like origin 6.0 professional. Sincerely yours: Washington

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Re: [Ifeffit] How to write feff.inp file for CO adsorbed Cu?
by Zhaomo Tian 06 Sep '12

06 Sep '12

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Re: [Ifeffit] How to write feff.inp file for CO adsorbed Cu?
by Zhaomo Tian 06 Sep '12

06 Sep '12

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Re: [Ifeffit] Ratio of peak amplitudes in R-space
by Rana, Jatinkumar Kantilal 05 Sep '12

05 Sep '12

Dear Christopher, Dear Scott, Thank you so much for your valuable feedback. I will now attempt to quantify the observed change in amplitude ratios by fitting data with theoretical standards. With best regards, Jatin -----Original Message----- From: ifeffit-bounces(a)millenia.cars.aps.anl.gov [mailto:ifeffit-bounces@millenia.cars.aps.anl.gov] On Behalf Of ifeffit-request(a)millenia.cars.aps.anl.gov Sent: Mittwoch, 5. September 2012 15:26 To: ifeffit(a)millenia.cars.aps.anl.gov Subject: Ifeffit Digest, Vol 115, Issue 2 Send Ifeffit mailing list submissions to ifeffit(a)millenia.cars.aps.anl.gov To subscribe or unsubscribe via the World Wide Web, visit http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit or, via email, send a message with subject or body 'help' to ifeffit-request(a)millenia.cars.aps.anl.gov You can reach the person managing the list at ifeffit-owner(a)millenia.cars.aps.anl.gov When replying, please edit your Subject line so it is more specific than "Re: Contents of Ifeffit digest..." Today's Topics: 1. Ratio of peak amplitudes in R-space (Rana, Jatinkumar Kantilal) 2. Re: Ratio of peak amplitudes in R-space (Christopher Patridge) 3. Re: Ratio of peak amplitudes in R-space (Scott Calvin) 4. How to write feff.inp file for CO adsorbed Cu? (Zhaomo Tian) 5. Re: How to write feff.inp file for CO adsorbed Cu? (Jason Gaudet) ---------------------------------------------------------------------- Message: 1 Date: Wed, 5 Sep 2012 12:01:01 +0000 From: "Rana, Jatinkumar Kantilal" <jatinkumar.rana(a)helmholtz-berlin.de> To: "ifeffit(a)millenia.cars.aps.anl.gov" <ifeffit(a)millenia.cars.aps.anl.gov> Subject: [Ifeffit] Ratio of peak amplitudes in R-space Message-ID: <F11168F9CA572049ADA84F3072DE5DB135C7180D@didag2> Content-Type: text/plain; charset="us-ascii" Dear Ifeffit community, I was wondering If I can make a qualitative comparison about the amplitude ratio of first two shells for various states of same sample ? For example, I have a sample which is measured at various states, say A, B, C, D and E during any physical or chemical process. I get systematic change in the ratio of first two peaks at each state. This could be interpreted either as change in disorder or as change in number of atoms associated with first two shells as a result of any physical or chemical change material has undergone. As we know that amplitude of peak decreases with increase in distance from central absorber. Can I compare the amplitude ratio of first two peaks for various states of same sample ?? Many thanks in advance !!! With best regards, Jatin ________________________________ Helmholtz-Zentrum Berlin f?r Materialien und Energie GmbH Mitglied der Hermann von Helmholtz-Gemeinschaft Deutscher Forschungszentren e.V. Aufsichtsrat: Vorsitzender Prof. Dr. Dr. h.c. mult. Joachim Treusch, stv. Vorsitzende Dr. Beatrix Vierkorn-Rudolph Gesch?ftsf?hrung: Prof. Dr. Anke Rita Kaysser-Pyzalla, Thomas Frederking Sitz Berlin, AG Charlottenburg, 89 HRB 5583 Postadresse: Hahn-Meitner-Platz 1 D-14109 Berlin http://www.helmholtz-berlin.de

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Ratio of peak amplitudes in R-space
by Rana, Jatinkumar Kantilal 05 Sep '12

05 Sep '12

Dear Ifeffit community, I was wondering If I can make a qualitative comparison about the amplitude ratio of first two shells for various states of same sample ? For example, I have a sample which is measured at various states, say A, B, C, D and E during any physical or chemical process. I get systematic change in the ratio of first two peaks at each state. This could be interpreted either as change in disorder or as change in number of atoms associated with first two shells as a result of any physical or chemical change material has undergone. As we know that amplitude of peak decreases with increase in distance from central absorber. Can I compare the amplitude ratio of first two peaks for various states of same sample ?? Many thanks in advance !!! With best regards, Jatin ________________________________ Helmholtz-Zentrum Berlin f?r Materialien und Energie GmbH Mitglied der Hermann von Helmholtz-Gemeinschaft Deutscher Forschungszentren e.V. Aufsichtsrat: Vorsitzender Prof. Dr. Dr. h.c. mult. Joachim Treusch, stv. Vorsitzende Dr. Beatrix Vierkorn-Rudolph Gesch?ftsf?hrung: Prof. Dr. Anke Rita Kaysser-Pyzalla, Thomas Frederking Sitz Berlin, AG Charlottenburg, 89 HRB 5583 Postadresse: Hahn-Meitner-Platz 1 D-14109 Berlin http://www.helmholtz-berlin.de

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How to write feff.inp file for CO adsorbed Cu?
by Zhaomo Tian 05 Sep '12

05 Sep '12

2 1

Launching Problem (D)Athena and Co.
by Alfred Hummer 30 Aug '12

30 Aug '12

Ok, I found the problem. There was a version of MinGW installed on the computer. I just placed the MinGW PATH variables after the strawberry ones, and it worked. So it was a special conflict between software packages on my PC. best, Alfred

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