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

Re: [Ifeffit] Installing Demeter on Mavericks
by Katy Evans 13 Oct '16

13 Oct '16

Dear All, Apologies - its another mac question! I went through the instruction on installing Demeter on Mac OSX, installed Macports successfully. I then tried to install Demeter, and got an error message. So I installed xorg server separately, no error message, and then tried Demeter again, with the following command and response. I noticed when installing xorg that the pgplot was pgplot +gcc49, not +gcc48, which the Demeter installation seems to be looking for. Athena opens and does stuff but no plot window. Has anyone experienced and resolved this? Thanks, cheers, Katy $sudo port install demeter-devel ---> Computing dependencies for ifeffit ---> Fetching distfiles for ifeffit Error: Install pgplot +gcc48 Error: org.macports.fetch for port ifeffit returned: pgplot +gcc48 not installed Please see the log file for port ifeffit for details: /opt/local/var/macports/logs/_opt_local_var_macports_sources_rsync.macports.org_release_tarballs_ports_science_ifeffit/ifeffit/main.log Error: Unable to upgrade port: 1 Error: Unable to execute port: upgrade ifeffit failed

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porting wxpython-3.0.2.0 to python35
by Karl-Michael Schindler 09 Oct '16

09 Oct '16

> Date: Tue, 4 Oct 2016 07:57:37 -0500 > From: Matt Newville <newville(a)cars.uchicago.edu> > To: XAFS Analysis using Ifeffit <ifeffit(a)millenia.cars.aps.anl.gov> > Subject: Re: [Ifeffit] ifeffit on Mac OS X: fink package > Message-ID: <CA+7ESboGXfXnNWqaKYxSFHsUuwq7rG3E91x0_1x2C1E8bEesMw(a)mail.gmail.com> > > I've seen notices of issues > with wxPython too, and it looked like a more serious problem than the > „non-approved developers" thing. In fink, once i had the package wxwidget fixed, wxpython-3.0.2.0 worked without any change with Python27. I also tried to build wxpython-3.0.2.0 with Python35, but i got stuck with 27 → 35 issues, where os.environ.has_key("WXWIN") would need to be replaced in wxPython/config.py. I was able to fix 4 small issues in wxPython/config.py, but would need some advice/support with the one above. Any chance? Michael.

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wxwidgets on Mac OS X 10.12
by Karl-Michael Schindler 09 Oct '16

09 Oct '16

Hi Building version 3.0.2 wxwidgets on Mac OS X 10.12 required the following patches. 1 & 2 should apply to any way of building: 1) Remove the references to QuickTime/QuickTime.h perl -pi -e 's|#include <QuickTime/QuickTime\.h>||' src/osx/core/bitmap.cpp perl -pi -e ‚s|#include <QuickTime/QuickTime\.h>||‘ src/osx/carbon/dataobj.cpp 2) add - -disable-mediactrl to the configure parameters. 3) All treatments of the libraries libwx_…media.…dylib had to be removed. This could be specific to packaging with fink. The full package description is here: http://fink.cvs.sourceforge.net/viewvc/fink/dists/10.9-libcxx/stable/main/f… The diff for 10.12 is here: http://fink.cvs.sourceforge.net/viewvc/fink/dists/10.9-libcxx/stable/main/f… After this mods wxpython was happy as well. Michael

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Re: [Ifeffit] ifeffit on Mac OS X: fink package
by Karl-Michael Schindler 07 Oct '16

07 Oct '16

Hi Matt > Am 04.10.2016 um 19:00 schrieb ifeffit-request(a)millenia.cars.aps.anl.gov: > > Message: 3 > Date: Tue, 4 Oct 2016 07:57:37 -0500 > From: Matt Newville <newville(a)cars.uchicago.edu> > To: XAFS Analysis using Ifeffit <ifeffit(a)millenia.cars.aps.anl.gov> > Subject: Re: [Ifeffit] ifeffit on Mac OS X: fink package > Message-ID: > <CA+7ESboGXfXnNWqaKYxSFHsUuwq7rG3E91x0_1x2C1E8bEesMw(a)mail.gmail.com> > Content-Type: text/plain; charset="utf-8" > > Hi Michael, > > Out of curiosity, is there a reason to prefer Fink over MacPorts (which has > Ifeffit and Demeter already available)? I wouldn't say that MacPorts or > wxPerl on MacPorts are perfect, but it does work for many of us. > > As an aside, if you built ifeffit, building Larch should be much easier, > assuming that the scientific python stack is available for Fink. It's > basically "python setup.py install". Or, one can install Anaconda Python. > > Also, Bruce and I have been working on getting to the point where Demeter > uses Larch by default. Some of this is at > https://github.com/bruceravel/demeter/pull/40, and Athena with Larch is > working for me on Mac OSX. I think we have the basic functionality > needed, and are at the testing and tweaking stage. > > Making a MacPorts (and/or Fink?) installer for Larch looks like it would be > pretty easy, and that could further simplify distribution for OSX. That > is, Anaconda Python is very good, but means that one has to install Demeter > with MacPorts and also Larch from an Anaconda channel. Using a single > packaging system so that "<something> install demeter" installed Larch + > Demeter would certainly be easier. I think that we'd probably be better > off choosing one of the "port Unix tools to OSX" systems. I don't have a > strong opinion, and it's been awhile since I used Fink. > > Opinions on Fink vs MacPorts (or the others) would be helpful. > > Thanks, Regarding Fink vs MacPorts: Depending on the package, MacPorts is sometimes more recent package descriptions than Fink and has probably closer connection to apple. I have not much experience with homebrew and larch is my first try with anaconda. In my opinion, the biggest difference is that Fink uses its own tree to install things (default /sw), whereas MacPorts uses /usr/local or /opt, which means that fink has a cleaner separation of what is installed through it or by other means. With a large number of packages, this gives Fink an advantage, when it comes to weeding out interfering stuff installed by other means, like from a disk image. In reverse, deleting all of /sw gives you a pretty clean table to restart Fink. Since MacPorts and Fink do not mix well, you have to make a decision at some point and the reason above (many packages) made me choose Fink. I started to use it as some sort of sophisticated note book, when i ported some software and with time i became package maintainer with commit right. My main activities are Pascal, tools for Fortran (in particular of type old school) and some science packages. Until now, i was always able to fix most problems, i encountered. That’s why I stick to Fink. For me, changing to another one, does not yield a big advantage. Therefore, the cost and effort of a change weigh more. My background/intentions: My PhD student uses demeter on Windows, but i would like to be able to have a look at the results on my Mac. In the recent past, i had goes at larch and demeter, but got stuck at various points with either outdated perl or python packages as well as a wx package not yet building on the latest OS X (10.12). With larch I made some progress using anaconda, but the resulting GUI apps crashed with 10.12. Maybe a code signing issue. My idea is to mimic the installation by anaconda and/or MacPorts as good as possible with Fink in order to get a working package. In detail, I think that i need to carefully check the versions of the dependencies and update fink packages accordingly. I am not much of a hero when it comes to Python or Perl, but sure enough, if I can contribute to larch/demeter i will report it. I do not have any objections against MacPorts of Homebrew, but consider the scripts within the fink package descriptions obvious enough that it should not be a big problem to port them to MacPorts or Homebrew for someone, who is familiar with those systems and i am willing to help. No interest in a holy war of any kind ;-) The python packages look easier to me. I got the impression that python 2.7 based larch is the most stable one. Therefore, i think to start with that one and once that is at least working continue on the python 3.5 based one. Correct me if i am wrong on this. I am afraid that Demeter is a heavier task, since the current version of perl on OSX is 5.18.2. Not sure yet, how to proceed there. Setting up the package description for a newer version of perl sounds like overkill for the amount of time and effort i can contribute, but time will show. I would be happy to have a working „fink install demeter“. I have some background in creating Fink based GUI applications and even disk images with standalone applications using Makefiles. But one step after the other. Sounds like this is a vivid and comforting community, where i would enjoy to contribute. Michael. P.S. This became a long post.

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ifeffit on Mac OS X: fink package
by Karl-Michael Schindler 07 Oct '16

07 Oct '16

Hi all. I just want to announce that ifeffit is now available as package with fink. All you need for using ifeffit is the command: fink install ifeffit I know that xraylarch is to be used as successor and i am working on it as well as on demeter, but i did not manage to build it so far. Michael.

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Smoothing aligned data in Athena
by Godfrey, Ian 29 Sep '16

29 Sep '16

Dear All, I have a bug to report when using the Athena data smoothing feature with aligned data. Exemplar project and log files are attached, along with a screenshot. I am running Windows 10 x64 with Athena 0.9.25 x64. Summary: When using the data smoothing feature in Athena with data that has previously been aligned using the alignment feature, the smoothing is performed on the non-aligned data, and the resulting, processed dataset is shifted in E. Recipe: Open Athena Import a dataset that has a reference channel Import a second dataset with reference Import a standard dataset, with a slightly off alignment wrt to the first two datasets (I imported all three from Athena projects, rather than raw datafiles) Use the alignment tool to align the reference channel of one of the datasets to the standard (I used the automatic alignment) Go to the smoothing tool. You can immediately see that the smoothed curve is in the wrong place for the aligned dataset. The dataset that wasn't aligned will appear correctly Many thanks, Ian ---- Ian Godfrey PhD Student, UCL/JAIST Programme Industrial Doctorate Centre in Molecular Modelling and Materials Science, Department of Chemistry, University College London and School of Materials Science, Japan Advanced Institute of Science and Technology i.godfrey(a)ucl.ac.uk<mailto:i.godfrey@ucl.ac.uk> i.godfrey(a)jaist.ac.jp<mailto:i.godfrey@jaist.ac.jp>

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Re: [Ifeffit] problem in data processing in athena (Arkaprava Das)
by Abhijeet Gaur 24 Sep '16

24 Sep '16

Dear Arkaprava, Can you tell us from which beamline at RRCAT you have recorded this data. As far as I know the EXAFS beamlines BL-8 and BL-9 at RRCAT does not have this strange format. As Matt says it is definitely from a solid state detector data. You should consult the beamline scientist for other details about the data acquisition. With best wishes Abhijeet On Sat, Sep 24, 2016 at 12:31 PM, <ifeffit-request(a)millenia.cars.aps.anl.gov > wrote: > 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. problem in data processing in athena (Arkaprava Das) > > > ---------------------------------------------------------------------- > > Message: 1 > Date: Sat, 24 Sep 2016 11:54:34 +0530 > From: Arkaprava Das <arkapravadas222(a)gmail.com> > To: ifeffit(a)millenia.cars.aps.anl.gov > Subject: [Ifeffit] problem in data processing in athena > Message-ID: > <CAGJE4TqbXjnV3BN8M8BEL7kx61-yo9Vx0YuoyvjhF=hv-EAuTw@mail. > gmail.com> > Content-Type: text/plain; charset="utf-8" > > Respected Sir, > I am a research scholar in Inter university accelerator centre, new Delhi, > India. I am facing one peculiar problem in athena data processing. I have > attached the .xls file in the mail for Zr k edge which has been generated > in the beam line at RRCAT. when I import this file in athena it always > shows a question mark in the place of Chai (?) at the y axis. I am not able > to sort out this issue that why that question mark is coming. I have > attached the snapshot of plot window also. > > I shalll be highly obliged if yo kindly help me in resolving the issue. > > Yours sincerely > > Arkaprava >

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problem in data processing in athena
by Arkaprava Das 24 Sep '16

24 Sep '16

Respected Sir, I am a research scholar in Inter university accelerator centre, new Delhi, India. I am facing one peculiar problem in athena data processing. I have attached the .xls file in the mail for Zr k edge which has been generated in the beam line at RRCAT. when I import this file in athena it always shows a question mark in the place of Chai (ϰ) at the y axis. I am not able to sort out this issue that why that question mark is coming. I have attached the snapshot of plot window also. I shalll be highly obliged if yo kindly help me in resolving the issue. Yours sincerely Arkaprava

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Re: [Ifeffit] problem in data processing in athena (Arkaprava Das)
by fred.mosselmans＠diamond.ac.uk 24 Sep '16

24 Sep '16

Dear Arkaprava, The beamline writes a bizarre no. of zeros in to the file. Also there are no headers on the columns which is pretty poor IMO. If you remove most of the zeroes (I just used replace in Wordpad) Athena understands the file fine, though I couldn't tell what the columns were so as there are no headers, so just guessed 5 might be the data. I don't think it is given the y scale but hopefully this shows how to do it. I think saving the file to an extension usually used for excel is a pretty odd thing to do also. So this is when Bruce might say ask the beamline staff not to output such strange data format and life would be easier for you. Thanks Fred J.F.W. Mosselmans Prinicipal Beamline Scientist I18 Diamond Light Source Ltd Diamodn 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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Ni(I), Ni(II), and Ni(III) Reference XAS required
by mazhar iqbal 20 Sep '16

20 Sep '16

Hello Can some please provide me the standard XAS of Ni(I), Ni(II), and Ni(III). Thanks in advance

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