July 2023 - Ifeffit - millenia.cars.aps.anl.gov

Advanced EXAFS analysis course Nov. 1-3
by Anatoly Frenkel 21 Jul '23

21 Jul '23

Dear colleagues: Please share this info with your students and postdocs. The application deadline is Aug. 31. https://www.bnl.gov/xafscourse/ Remember to state your expertise with EXAFS data analysis and modeling in the application. Regards, Anatoly ------------------------------------------------------------------- Anatoly I. Frenkel Professor Department of Materials Science and Chemical Engineering (primary appointment) Department of Chemistry (affiliate appointment) * Stony Brook University * Stony Brook, NY 11794 Email: anatoly.frenkel(a)stonybrook.edu <https://mail.bnl.gov/OWA/redir.aspx?C=F6wCGt4adziN6IvpdRQ-rWdgy3Oaoif_x-0yb…> http://you.stonybrook.edu/frenkel Co-Director and Spokesperson, Synchrotron Catalysis Consortium (SCC) at BNL http://you.stonybrook.edu/scc2 Joint Appointment: Senior Chemist Chemistry Division, *Brookhaven National Laboratory* Upton, NY 11973. Ph: 631-344-3013. Group: 631-344-3494 Email: frenkel(a)bnl.gov https://www.bnl.gov/staff/frenkel -------------------------------------------------------------------

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Deglitch the data
by Shailendra 16 Jul '23

16 Jul '23

Hi, IFEFFIT community, I am Rachna, a Ph.D. student working on IrO2 based OER catalyst. I am a new XAS user. Recently, we recorded some XAS on amorphous IrO2 electrode samples however some of the samples show a dip in adsorption at high energy. The glitches are similar to the one in the attached photo. I am attaching the Athena file for the measurements too. I was wondering if there is a way to remove such glitches. I would greatly appreciate any tips or tricks you may have for dealing with this situation. Thanks, Kavya Rachna

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Re: [Ifeffit] Help installing Demeter on a Mac
by Fowler, Joseph W. (Assoc) 01 Jul '23

01 Jul '23

Hello Kyle, I agree that putting /opt/local/bin in your PATH should be adequate, so this isn’t totally obvious. The executables athena, hephaestus, and artemis should all be in /opt/local/bin/. Are they? What is the result if you execute the following? $ port contents demeter I’m the official maintainer of the Macports version of Demeter. Unfortunately, I’m not a regular user. In fact, it’s not installed on the everyday computer that I’ve had for four years (to give you an idea of what “not regular” means to me). Worse, there’s a chronic problem that I have never worked out how to solve. The Demeter ports depends on many things. One is ifeffit, which is not really still supported, but Demeter can’t just magically start using Matt Newville’s replacement for ifeffit, known as Larch. It feels to me like Mac-Demeter is doomed to break permanently pretty soon, if it has not already. [Bruce, Matt, have I stated that accurately? Please correct me if I’m wrong.] Still, there exists a port for ifeffit and for demeter, and one should be able to install them. I’m trying it right now on a Mac that lacks them. It will take me a while, because I’m not a Perl user either, and there are dozens of dependencies to install first. Let’s see how it goes for me… This install is taking a very long time. I’m going to send this note as-is and report later about whether I can make athena run, and where the executable is located. (But I’m sure it will be /opt/local/bin/ ) Could I suggest that, if you get it to work, and you use it regularly, and you’re an open-source supporter, would you think about helping as a second official maintainer of the Demeter port? Other users could benefit from me teaming up with an actual demeter user, to be sure! Best wishes, Joe Fowler NIST Boulder Labs On Jun 30, 2023, at 11:00 AM, ifeffit-request(a)millenia.cars.aps.anl.gov<mailto:ifeffit-request@millenia.cars.aps.anl.gov> wrote: Send Ifeffit mailing list submissions to ifeffit(a)millenia.cars.aps.anl.gov<mailto:ifeffit@millenia.cars.aps.anl.gov> To subscribe or unsubscribe via the World Wide Web, visit https://gcc02.safelinks.protection.outlook.com/?url=http%3A%2F%2Fmillenia.c…<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<mailto:ifeffit-request@millenia.cars.aps.anl.gov> You can reach the person managing the list at ifeffit-owner(a)millenia.cars.aps.anl.gov<mailto:ifeffit-owner@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. Help installing Demeter on a Mac (Kluherz, Tk) From: "Kluherz, Tk" <Tk.Kluherz(a)nrel.gov<mailto:Tk.Kluherz@nrel.gov>> Subject: [Ifeffit] Help installing Demeter on a Mac Date: June 30, 2023 at 10:02:03 AM MDT To: "ifeffit(a)millenia.cars.aps.anl.gov<mailto:ifeffit@millenia.cars.aps.anl.gov>" <ifeffit(a)millenia.cars.aps.anl.gov<mailto:ifeffit@millenia.cars.aps.anl.gov>> Hello All, I’m a new postdoc at NREL, trying to install Demeter on my NREL Mac. I have previously only installed it on a Linux system. I followed the instructions<https://bruceravel.github.io/demeter/documents/SinglePage/macinstallation.h…> for installing on a Mac, including the logout/login, and the installation appeared to be successful, with no errors. However, when I then try to run athena/artemis/hephaestus from the command line, I get a ‘command not found’ error. Has anyone encountered this problem before? I thought I found a thread in the archives from 2014, but there was not response to the issue. I suspect it may be that the command location was not added to the $PATH, but am not sure where it is in order to add it. Here’s the output from echo $PATH: /opt/local/bin:/opt/local/sbin:/usr/local/bin:/usr/bin:/bin:/usr/sbin:/sbin:/Library/TeX/texbin Any help would be appreciated! Thanks, Kyle _______________________________________________ Ifeffit mailing list Ifeffit(a)millenia.cars.aps.anl.gov<mailto:Ifeffit@millenia.cars.aps.anl.gov> http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit Unsubscribe: http://millenia.cars.aps.anl.gov/mailman/options/ifeffit

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