Re: [Ifeffit] Demeter-devel MacPorts Athena issues & work-around

2014-07-05 Thread Bruce Ravel
reads the copy. The original data is untouched, the copy is deleted once Athena reads it in. Athena is happy and so, I hope, are you! Let me know if you have any problems with the plugin. It worked for me on my linux computer. I suspect it'll work for you as well, but one never

Re: [Ifeffit] Demeter-devel MacPorts Athena issues & work-around

2014-07-06 Thread Bruce Ravel
messg is defined just above that as character*256. I interpreted this as attempting to put a 330 character string in a character*256 variable. But, in truth, I did not examine the code all that closely. I suppose I could have worked on fixing Ifeffit, but the plugin took way less time. An

Re: [Ifeffit] Bug Report: Error while handling files in Athena in the latest version, Demeter 0.9.20_pre7

2014-07-07 Thread Bruce Ravel
that both these bugs were not > present in the earlier version: Demeter 0.9.20_pre5. This is actually the same problem that George reported on the Mac late last week. I believe that I fixed it last week. I will build a new trial release later today and let you know when it is availabl

Re: [Ifeffit] Demeter-devel Athena on OS 10.9.4

2014-07-08 Thread Bruce Ravel
; http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit ___ Ifeffit mailing list Ifeffit@millenia.cars.aps.anl.gov http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit -- Bruce Ravel bra...@bnl.gov

[Ifeffit] trial release #9 for Windows for Demeter 0.9.20

2014-07-08 Thread Bruce Ravel
t yet available, but will be soon. Those who build Demeter from source can clonw from the head of the github repository. Cheers, B -- Bruce Ravel bra...@bnl.gov National Institute of Standards and Technology Synchrotron Science Group at NSLS --- Beamline

Re: [Ifeffit] trial release #9 for Windows for Demeter 0.9.20

2014-07-09 Thread Bruce Ravel
On 07/08/2014 03:37 PM, Bruce Ravel wrote: As I promised Badari yesterday, I have a new trial release for Demeter on Windows: 64 bit: https://s3.amazonaws.com/demeter4xas/Demeter_Installer_for_Windows_0.9.20_(64)_pre9.exe 32 bit: https://s3.amazonaws.com/demeter4xas

Re: [Ifeffit] trial release #9 for Windows for Demeter 0.9.20

2014-07-09 Thread Bruce Ravel
platforms. It has a command line switch, "-8", which does what you want. http://bruceravel.github.io/demeter/pods/datoms.pl.html B -- Bruce Ravel bra...@bnl.gov National Institute of Standards and Technology Synchrotron Science Group at NS

Re: [Ifeffit] Athena/Artemis/Atoms OSX (10.9.3) issues

2014-07-11 Thread Bruce Ravel
cars.aps.anl.gov http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit -- Bruce Ravel bra...@bnl.gov National Institute of Standards and Technology Synchrotron Science Group at NSLS --- Beamlines U7A, X24A, X23A2 Building 535A Upton NY, 11973 Homepag

Re: [Ifeffit] Athena/Artemis/Atoms OSX (10.9.3) issues

2014-07-11 Thread Bruce Ravel
ry if this is frustrating for you. I am working on it just as fast as I can. B -- Bruce Ravel bra...@bnl.gov National Institute of Standards and Technology Synchrotron Science Group at NSLS --- Beamlines U7A, X24A, X23A2 Building 535A Upton NY, 11973 Hom

Re: [Ifeffit] Energy shift in exported data

2014-07-11 Thread Bruce Ravel
next demeter-devel release for Mac. Thanks, B -- Bruce Ravel bra...@bnl.gov National Institute of Standards and Technology Synchrotron Science Group at NSLS --- Beamlines U7A, X24A, X23A2 Building 535A Upton NY, 11973 Homepage:http://xafs.org

Re: [Ifeffit] ATOM and GDS

2014-07-14 Thread Bruce Ravel
ocument -- that needs to be fixed. B -- Bruce Ravel bra...@bnl.gov National Institute of Standards and Technology Synchrotron Science Group at NSLS --- Beamlines U7A, X24A, X23A2 Building 535A Upton NY, 11973 Homepage:http://xafs.org/Bruce

Re: [Ifeffit] Ifeffit Digest, Vol 137, Issue 36

2014-07-15 Thread Bruce Ravel
http://cars9.uchicago.edu/atomsdb/Bamfordite.inp B -- Bruce Ravel bra...@bnl.gov National Institute of Standards and Technology Synchrotron Science Group at NSLS --- Beamlines U7A, X24A, X23A2 Building 535A Upton NY, 11973 Homepage:http://bruce

Re: [Ifeffit] ATOM and GDS

2014-07-15 Thread Bruce Ravel
any of the trial versions that have been discussed on the list in the recent weeks, you will find that has been fixed. B -- Bruce Ravel bra...@bnl.gov National Institute of Standards and Technology Synchrotron Science Group at NSLS --- Beamlines U7A

Re: [Ifeffit] demeter-devel: Athena autosave hang issue

2014-07-16 Thread Bruce Ravel
es/no question. There's a lot of those. It's tough for me to figure out Mac-specific problems without help. I'd need a patient volunteer to help track this down. B -- Bruce Ravel bra...@bnl.gov National Institute of Standard

Re: [Ifeffit] Demeter OS X plot button colors in Athena

2014-07-17 Thread Bruce Ravel
re works on the Mac without my ever having tried it myself. Wx really has solved the cross-platform problem quite well. B -- Bruce Ravel bra...@bnl.gov National Institute of Standards and Technology Synchrotron Science Group at NSLS --- Beamlines U7A, X

[Ifeffit] Fwd: problems by using Artemis and Demeter

2014-07-28 Thread Bruce Ravel
ew project sequentially reading the FEFF paths and the problem appear after I have read in the fist C-path (U_oxo_carboante.prj). Would you have any idea? Best regards, Marika P.S. I have tried to use Demeter, but there I was not able to open a saved project -- B

Re: [Ifeffit] athena working issues on windows 8 and Ubuntu 14.04

2014-07-28 Thread Bruce Ravel
of Athena is "dathena". (When spoken out loud, the "d" is silent!) During the years I was developing Demeter, the silent "d" allowed one to have both the old and new versions of my software on the same computer. Clearly, you have a copy of the very old version still

Re: [Ifeffit] Can the degeneracy (N) in Artemis be a variable?

2014-07-28 Thread Bruce Ravel
terial, I would like to set degeneracy as a variable like the amplitude, deltE0, e.g.. However, I can assign a letter to N and define it. Do you have any idea how I should do it? Thanks for your reply, Peng -- Bruce Ravel bra...@bnl.gov National Institu

Re: [Ifeffit] athena working issues on windows 8 and Ubuntu 14.04

2014-07-31 Thread Bruce Ravel
s/bugs.pod.html#Capturing_error_messages_from_Demete Is anything written to the screen if you try to launch Athena from a command window? B -- Bruce Ravel bra...@bnl.gov National Institute of Standards and Technology Synchrotron Science Group at NSLS --- Beamlines U

Re: [Ifeffit] Undo in Athena

2014-08-01 Thread Bruce Ravel
ve an undo function. This: http://bruceravel.github.io/demeter/aug/ui/frozen.html helps in certain situations where an undo would be used, but it wouldn't have helped in your case. B -- Bruce Ravel bra...@bnl.gov National Institute of Standards and

Re: [Ifeffit] space group P 4/mmc ?

2014-08-08 Thread Bruce Ravel
.html although perhaps not in the most useful manner. The wikipedia page is also useful for resolving a Schoenflies symbol to the corresponding Hermann-Maguin symbol. You can also simply use the Schoenflies symbol in Artemis. The string "D^9_4h" should be recognized by A

Re: [Ifeffit] problem of normalization of feff calculation and experimental spectrum

2014-08-14 Thread Bruce Ravel
om/ifeffit%40millenia.cars.aps.anl.gov/msg03717.html Searching for "normalization" on the mailing list archive turns up a lot more information: http://www.mail-archive.com/search?q=normalization&l=ifeffit%40millenia.cars.aps.anl.gov B -- Bruce Ravel bra...@bnl.gov

Re: [Ifeffit] Meaning of linear combination fit reports

2014-08-18 Thread Bruce Ravel
the systematic effect of inconsistent normalization -- the purely statistical uncertainties represented by the reported error bars are much smaller, thus your error budget is dominated by systematics HTH, B -- Bruce Ravel bra...@bnl.gov

[Ifeffit] importing larch functionality

2014-08-18 Thread Bruce Ravel
plugin_path('wx') from plotter import newplot, plot with this error message: file , line 0 ImportError: cannot import name newplot add_plugin('f85ut') What am I not understanding? newplot (and plot) seem to be exported by wx/plotter.py the same way that feffpath i

Re: [Ifeffit] Questions for Artemis fit

2014-08-19 Thread Bruce Ravel
owards answering the questions you both are asking. Granted, you have to look at my ugly face for a long time, which is pretty horrifying. But I think you might find them helpful. B -- Bruce Ravel bra...@bnl.gov National Institute of Standards and Tec

Re: [Ifeffit] Artemis and FEFF interaction in fit process

2014-08-19 Thread Bruce Ravel
it? If it does use FEFF in the fitting, how do you/is it possible to have Artemis call to FEFF9 instead of FEFF6L? Thanks all for your time, Nate Turner ___ Ifeffit mailing list Ifeffit@millenia.cars.aps.anl.gov http://mi

Re: [Ifeffit] Artemis and FEFF interaction in fit process

2014-08-19 Thread Bruce Ravel
ile->import menu for importing an external Feff calculation. There is a reason that comes with a lengthy warning message before allowing you to do so. It's not a robust, well-tested part of Demeter. B -- Bruce Ravel bra...@bnl.gov National I

Re: [Ifeffit] Demeter OS X macports build failure

2014-08-25 Thread Bruce Ravel
: suggest a missing library that is being referenced but which cannot be linked to. Perhaps you are missing some package associated with gfortran...? I'd likely know how to solve this problem on Ubuntu, but on macports. B -- Bruce Ravel

Re: [Ifeffit] save Artemis project and cannot find Path List information when reopen

2014-08-29 Thread Bruce Ravel
know as I don't yet understand the problem) is to occassionally select "Save current fit" from the File menu. This writes a project file with only the current fitting model and none of the history. B -- Bruce Ravel bra...@bnl.gov National

Re: [Ifeffit] save Artemis project and cannot find Path List information when reopen

2014-08-29 Thread Bruce Ravel
-- I'll take a look and let you know. B -- Bruce Ravel bra...@bnl.gov National Institute of Standards and Technology Synchrotron Science Group at NSLS --- Beamlines U7A, X24A, X23A2 Building 535A Upton NY, 11973 Homepage:http://bruceravel.git

Re: [Ifeffit] save Artemis project and cannot find Path List information when reopen

2014-08-29 Thread Bruce Ravel
-run feff after running a fit. In fact, you should /never/ re-run feff after you have started dragging and dropping paths onto the data page. B Best, Yanyun Quoting Bruce Ravel : On 08/28/2014 07:51 PM, huyan...@physics.utoronto.ca wrote: I encountered a serious problem with saving an Arte

Re: [Ifeffit] save Artemis project and cannot find Path List information when reopen

2014-08-29 Thread Bruce Ravel
, re-running the feff calculation is an action that surprises both me and Artemis, so I'd like to understand what you are aiming to do. B -- Bruce Ravel bra...@bnl.gov National Institute of Standards and Technology Synchrotron Science Group at

Re: [Ifeffit] save Artemis project and cannot find Path List information when reopen

2014-08-29 Thread Bruce Ravel
nly involves a lot more code than what I did this afternoon! Cheers, B -- Bruce Ravel bra...@bnl.gov National Institute of Standards and Technology Synchrotron Science Group at NSLS --- Beamlines U7A, X24A, X23A2 Building 535A Upton NY, 11973

Re: [Ifeffit] EXAFS calculation with large RMAX and NLEG - exceeding path finder limit

2014-09-02 Thread Bruce Ravel
RPATH 8 and NLEG 8, but the same problem occurs and the agreement with experiment in the low-k region 3-6 A-1 does not become better using FMS (compared to the path expansion). Thanks in advance, Best wishes, Renske ___ Ifeffit mailing list Ifef

Re: [Ifeffit] Athena data exporting

2014-09-03 Thread Bruce Ravel
hub.io/demeter/aug/ui/mark.html B -- Bruce Ravel bra...@bnl.gov National Institute of Standards and Technology Synchrotron Science Group at NSLS --- Beamlines U7A, X24A, X23A2 Building 535A Upton NY, 11973 Homepage:http://bruceravel.

Re: [Ifeffit] Cursor Issue in Athena Data Import Window

2014-09-05 Thread Bruce Ravel
___ Ifeffit mailing list Ifeffit@millenia.cars.aps.anl.gov http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit -- Bruce Ravel bra...@bnl.gov National Institute of Standards and Technology Synchrotron Science Group at NSLS --- Beamlines U7A, X24

Re: [Ifeffit] extract backscattering amplitude and phase shift files after feff calculation

2014-09-05 Thread Bruce Ravel
exafs ifeffit: https://github.com/newville/ifeffit larch: https://github.com/xraypy/xraylarch B -- Bruce Ravel bra...@bnl.gov National Institute of Standards and Technology Synchrotron Science Group at NSLS --- Beamlines U7A, X24A, X23A2 Building 535A

Re: [Ifeffit] Implementing constraints in EXAFS analysis

2014-09-05 Thread Bruce Ravel
0.1103/PhysRevB.66.224405 http://dx.doi.org/10.1016/S0016-7037(02)00947-X While neither of those papers are on the topic of titanate perovskites, you would do well to read them carefully and understand the analysis strategies that Scott or Shelly describe. HTH, B

Re: [Ifeffit] Cursor Issue in Athena Data Import Window

2014-09-05 Thread Bruce Ravel
his was happening. Another one of those odd and tiny differences between linux and Windows. The cursor will work correctly in the column selection dialog in the next release. Thanks! B -- Bruce Ravel bra...@bnl.gov National Institute of Standards

Re: [Ifeffit] problems re-opening Athena project

2014-09-13 Thread Bruce Ravel
vey, GMEG Science Center 345 Middlefield Rd., MS 901 Menlo Park, CA 94025 650-329-5437 (t) 650-329-5491 (f) ___ Ifeffit mailing list Ifeffit@millenia.cars.aps.anl.gov http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit -- Bruce Ravel ---

Re: [Ifeffit] problems re-opening Athena project

2014-09-15 Thread Bruce Ravel
Park, CA 94025 650-329-5437 (t) 650-329-5491 (f) On Sat, Sep 13, 2014 at 12:20 PM, Bruce Ravel mailto:bra...@bnl.gov>> wrote: Andrea, Your project file is horribly, unrecoverably broken. A project file in that state is unusual in the sense that I do not know how you got th

Re: [Ifeffit] problems re-opening Athena project

2014-09-15 Thread Bruce Ravel
ction dialog. Importing multiple raw data or mu(E) files certainly works fine. The work-around is slightly annoying. If you open the chi(k) data files one at a time, that works fine. I want to do a bit more investigating, but that'll have to wait until tomorrow. B -- B

Re: [Ifeffit] problems re-opening Athena project

2014-09-16 Thread Bruce Ravel
ks for your patience and thanks for reporting the problem in the first place. Demeter would be much much worse were it not for patient people reporting their problems using the codes. Cheers, B -- Bruce Ravel bra...@bnl.gov National Institute of Stan

Re: [Ifeffit] Inconsistency of the amplitude reduction factor

2014-09-18 Thread Bruce Ravel
Ifeffit mailing list Ifeffit@millenia.cars.aps.anl.gov http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit -- Bruce Ravel bra...@bnl.gov National Institute of Standards and Technology Synchrotron Science Group at NSLS --- Beamlines U7A, X24A, X23A2 Building

Re: [Ifeffit] Inconsistency of the amplitude reduction factor

2014-09-18 Thread Bruce Ravel
would not be properly captured in the statistical error bars -- as I mentioned in my last post. Remember: ALWAYS cite error bars with numbers from a fit! B -- Bruce Ravel bra...@bnl.gov National Institute of Standards and Technology Synchrotron Sc

Re: [Ifeffit] FEff

2014-09-29 Thread Bruce Ravel
orber. As Matt said, take care not to overwrite your results. Were this my problem, I would prefer to organize and perform N calculation, then add them up myself. That said, Feff does provide a simple sort of configuration average. Look up "CFAVERAGE" in the Feff document. B

Re: [Ifeffit] Trouble creating feff input file for NaTiO3 cubic perovskite structure

2014-09-30 Thread Bruce Ravel
without an actionable recipe for replicating the problem, there is simply nothing that I can do to help. B -- Bruce Ravel bra...@bnl.gov National Institute of Standards and Technology Synchrotron Science Group at NSLS --- Beamlines U7A, X24A, X23A2 Building 5

Re: [Ifeffit] Problems with Athena

2014-10-02 Thread Bruce Ravel
re "helped" you by reformatting the file. If you have copies of the data exactly as written at the beamline, start over from scratch and don't do whatever broke up that line. B -- Bruce Ravel bra...@bnl.gov National Institute of

Re: [Ifeffit] Help

2014-10-03 Thread Bruce Ravel
each path has 1 coordination number (deg) I don't know what to do, I need some help. Thank. Jhonny Huertas Flores Rio de Janeiro-Brasil ___ Ifeffit mailing list Ifeffit@millenia.cars.aps.anl.gov http://millenia.cars.aps.anl.gov/mailman/listi

Re: [Ifeffit] Trouble creating feff input file for NaTiO3 cubic perovskite structure

2014-10-03 Thread Bruce Ravel
u can get to the root of the problem with this. Regards, Badari On Tue, Sep 30, 2014 at 10:30 PM, mailto:ifeffit-requ...@millenia.cars.aps.anl.gov>> wrote: Date: Tue, 30 Sep 2014 08:21:18 -0400 From: Bruce Ravel mailto:bra...@bnl.gov>> To: XAFS Analysis using Ifeffit mailt

Re: [Ifeffit] "PCA not enabled" on Mac version of Demeter: Athena

2014-10-03 Thread Bruce Ravel
ion would help in solving this problem. Thank you! Ellen -- Graduate Student Research Assistant Department of Chemistry Colorado State University ___ Ifeffit mailing list Ifeffit@millenia.cars.aps.anl.gov http://millenia.cars.aps.anl.gov/mailman/

Re: [Ifeffit] problems re-opening Athena project

2014-10-03 Thread Bruce Ravel
ster, PhD U.S. Geological Survey, GMEG Science Center 345 Middlefield Rd., MS 901 Menlo Park, CA 94025 650-329-5437 (t) 650-329-5491 (f) On Tue, Sep 16, 2014 at 1:36 PM, Bruce Ravel mailto:bra...@bnl.gov>> wrote: On 09/15/2014 03:39 PM, Foster, Andrea wrote: Bruce, attached are

Re: [Ifeffit] fitting mixture

2014-10-06 Thread Bruce Ravel
://www.mail-archive.com/ifeffit@millenia.cars.aps.anl.gov/msg04636.html EXAFS analysis isn't simply a matter of learning which buttons to push. You need to develop some understanding of the physics and the methods of the technique before diving into challenging analysis problems. B --

Re: [Ifeffit] Possible problems with athena

2014-10-08 Thread Bruce Ravel
file that Feff writes out. That even made it into the document! http://bruceravel.github.io/demeter/aug/import/columns.html#datatypesandenergyunits B -- Bruce Ravel bra...@bnl.gov National Institute of Standards and Technology Synchrotron Science Group at NSLS

Re: [Ifeffit] Using artemis to fit EXAFS data with MD- screen message says perl interpreter has stopped working

2014-10-09 Thread Bruce Ravel
really appreciate help on this. I'll add this to my list of things to look into, but I may not get to it this week. B -- Bruce Ravel bra...@bnl.gov National Institute of Standards and Technology Synchrotron Science Group at NSLS --- Beamline

Re: [Ifeffit] Using artemis to fit EXAFS data with MD- screen message says perl interpreter has stopped working

2014-10-14 Thread Bruce Ravel
Ifeffit mailing list Ifeffit@millenia.cars.aps.anl.gov http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit -- Bruce Ravel bra...@bnl.gov National Institute of Standards and Technology Synchrotron Science Group at NSLS --- Beamlines U7A, X24A,

Re: [Ifeffit] Warning "e0 is greater than 10"

2014-10-14 Thread Bruce Ravel
ov/mailman/listinfo/ifeffit -- Bruce Ravel bra...@bnl.gov National Institute of Standards and Technology Synchrotron Science Group at NSLS --- Beamlines U7A, X24A, X23A2 Building 535A Upton NY, 11973 Homepage:http://bruceravel.github.io/home/

Re: [Ifeffit] Warning "e0 is greater than 10"

2014-10-14 Thread Bruce Ravel
That is, make sure you ran Feff for the L3 edge rather than the K edge! B -- Bruce Ravel bra...@bnl.gov National Institute of Standards and Technology Synchrotron Science Group at NSLS --- Beamlines U7A, X24A, X23A2 Building 535A Upton NY,

Re: [Ifeffit] iXAFS & xQuartz

2014-10-16 Thread Bruce Ravel
g list for some hints on how to address your problem. Not being a Mac owner myself, I surely don't know how to solve it. Another option is to use a recent, supported version of the software: http://bruceravel.github.io/demeter/#mac B -- Bruce Ravel

Re: [Ifeffit] multiple absorber atoms

2014-10-20 Thread Bruce Ravel
http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit -- Bruce Ravel bra...@bnl.gov National Institute of Standards and Technology Synchrotron Science Group at NSLS-II Building 535A Upton NY, 11973 Homepage:http://bruceravel.github.io/home/ Software:

Re: [Ifeffit] Importing data to Athena

2014-10-20 Thread Bruce Ravel
decent tool for a lot of XAS jobs, it's not the right tool for every job. If your stacks are only 12 images deep, Athena may not be the right tool for you. B -- Bruce Ravel bra...@bnl.gov National Institute of Standards and Technology Synchrotron S

Re: [Ifeffit] Artemis closes when I try to open a project file or import data

2014-10-21 Thread Bruce Ravel
ia.cars.aps.anl.gov <mailto:Ifeffit@millenia.cars.aps.anl.gov> http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit _______ Ifeffit mailing list Ifeffit@millenia.cars.aps.anl.gov http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit -- Bruce Ravel ---

Re: [Ifeffit] Artemis closes when I try to open a project file or import data

2014-10-22 Thread Bruce Ravel
og file in %APPDATA%\demeter complains about a problem in "C:/strawberry/perl/site/lib/Config/INI/Reader.pm", then the work-around is what I suggested to Kurinji. Kurinji, thanks again for reporting this bug. Cheers, B -- Bruce Ravel bra...@bnl.gov

[Ifeffit] errors importing Artemis project with quick first shell paths

2014-10-27 Thread Bruce Ravel
t closed. And then, after several attempts, started working again, as if by magic, before I'd saved a log file If I can figure out how to reproduce this I'll send more info... -- Bruce Ravel bra...@bnl.gov National Institute of Standards and Tec

Re: [Ifeffit] errors importing Artemis project with quick first shell paths

2014-10-27 Thread Bruce Ravel
links that say "<< 64 bit installer >>" or "<< 32 bit installer >>". The link buttons in the side bar point at the 0.9.20 installer. On 10/27/2014 10:10 AM, Bruce Ravel wrote: Ian, I am starting a new thread for your email. It is only peripherall

Re: [Ifeffit] Setting E0 for imported data

2014-10-27 Thread Bruce Ravel
hings that Athena /could/ do in this area, I have found that being adept at the features described on those manual pages takes most of the tedium out of the sort of chore you are asking about. HTH, B -- Bruce Ravel bra...@bnl.gov National Institute of Sta

Re: [Ifeffit] errors importing Artemis project with quick first shell paths

2014-10-28 Thread Bruce Ravel
I can't reopen - artemis testing.fpj Log file from trying to open it (0.9.21) - dartemis.log Project file saved in 0.9.20 that I can't reopen - dualedgefitting.fpj Log file from trying to open it (0.9.20) - dartemis_current.log I will look into this, but not today. I was in a meeting si

Re: [Ifeffit] Saving data as chi(E) from Athena?

2014-10-28 Thread Bruce Ravel
bruceravel.github.io/demeter/ or follow along at github: https://github.com/bruceravel/demeter If you just can't wait, the formula is pretty simple: energy = E0 + k^2 / 0.2624682917 where the 0.26 number is the right combination of hbar and c to convert between eV and inverse Angstrom. k i

[Ifeffit] Mac support for Demeter

2014-10-28 Thread Bruce Ravel
Mac package. It seems that Frank has done the bulk of the work. The MacPort ecosystem seems to be well supported and well documented, so I would think that someone else could readily step into that role. B -- Bruce Ravel bra...@bnl.gov National Institute o

Re: [Ifeffit] errors importing Artemis project with quick first shell paths

2014-10-28 Thread Bruce Ravel
open it (0.9.20) - dartemis_current.log Couldn't reproduce your problem, so this will take more attention. That's a job for tomorrow. B -- Bruce Ravel bra...@bnl.gov National Institute of Standards and Technology Synchrotron Science Group at NSLS-II

Re: [Ifeffit] inp file - artemis crashing when running feff calc on manually generated inp file

2014-11-03 Thread Bruce Ravel
novation Campus, Didcot, Oxfordshire, OX11 0DE, United Kingdom ___ Ifeffit mailing list Ifeffit@millenia.cars.aps.anl.gov http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit -- Bruce Ravel bra...@bnl

Re: [Ifeffit] inp file - artemis crashing when running feff calc on manually generated inp file

2014-11-03 Thread Bruce Ravel
in England and Wales with its registered office at Diamond House, Harwell Science and Innovation Campus, Didcot, Oxfordshire, OX11 0DE, United Kingdom ___ Ifeffit mailing list Ifeffit@millenia.cars.aps.anl.gov http://millenia.cars.aps.anl.gov/mail

Re: [Ifeffit] inp file - artemis crashing when running feff calc on manually generated inp file

2014-11-03 Thread Bruce Ravel
On 11/03/2014 01:51 PM, Bruce Ravel wrote: Simply shortening the distance, even by 1% via "RMULTIPLIER 0.99" allows Feff to run to completion. Except that Artemis does not seem to process the RMULTIPLIER parameter correctly. Drat! Using the RMULTIPLIER works when running Feff6

Re: [Ifeffit] inp file - artemis crashing when running feff calc on manually generated inp file

2014-11-03 Thread Bruce Ravel
l the platforms. Still, a more graceful failure and a useful message to the Feff console should go a long way towards making the original problem more understandable. Stephen: thanks for the bug report. B On 11/03/2014 01:55 PM, Bruce Ravel wrote: On 11/03/2014 01:51 PM, Bruce Ravel

Re: [Ifeffit] Larch-0.9.24 with Python2

2014-11-04 Thread Bruce Ravel
for me on my Ubuntu machine. Are you sure that you have pulled the very latest from Matt's github site? My suspicion is that you have not done so recently enough.... B -- Bruce Ravel bra...@bnl.gov National Institute of Standards and Technology

Re: [Ifeffit] problem about negative

2014-11-10 Thread Bruce Ravel
Sincerely, zhanfei ihep of China R space of spectrum ___ Ifeffit mailing list Ifeffit@millenia.cars.aps.anl.gov http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit -- Bruce Ravel bra...@

Re: [Ifeffit] installing Demeter on Yosemite

2014-11-10 Thread Bruce Ravel
r your time. Best, Kate Davis ___ Ifeffit mailing list Ifeffit@millenia.cars.aps.anl.gov http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit -- Bruce Ravel bra...@bnl.gov National Institute of Standards and Technology Synchrotron Science Group at NS

Re: [Ifeffit] Fwd: Re: Re: problem about negative

2014-11-11 Thread Bruce Ravel
On 11/11/2014 10:19 AM, Bruce Ravel wrote: Rbkg>1.1 can avoid the first peak,but the remaining curve is somewhat not smooth.How to distinguish whether a long wavelength oscillation appear as a real peak or false one?I am confused about it. I find when I avoid the first scattering p

Re: [Ifeffit] Regarding a fit for Fe(OTf)2

2014-12-03 Thread Bruce Ravel
0.00707 -2.326 0.00911 2.09150 2.10061 -- Best Regards, Pushkar Shejwalkar. Post-doctoral -Researcher,JSPS Fellow Hokkaido University, Sapporo, Japan Inline image 3 ___ Ifeffit mailing list Ifeffit@millenia.cars.aps.anl.gov http://millenia.cars.aps.an

Re: [Ifeffit] Fit a mixture

2014-12-03 Thread Bruce Ravel
age you to, as Matt suggested, figure out how to ask a more targeted question. Broad, open-ended questions are hard for the rest of us to answer. Well-focused questions tend to get better answers. HTH, B -- Bruce Ravel bra...@bnl.gov National Institute of Stan

Re: [Ifeffit] non-standard space group P 21/n

2014-12-06 Thread Bruce Ravel
nia.cars.aps.anl.gov http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit ___ Ifeffit mailing list Ifeffit@millenia.cars.aps.anl.gov http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit -- Bruce Ravel bra...@bnl.gov Nation

Re: [Ifeffit] Bug report - autosave on mac

2014-12-09 Thread Bruce Ravel
On 12/09/2014 04:46 AM, Jean-Baptiste ABBE wrote: Athena once crashed, (in the terminal, it was sait « Terminated 15 ») Is that the only thing it said? Were there no further error messages? B -- Bruce Ravel bra...@bnl.gov National Institute of

Re: [Ifeffit] Bug report - autosave on mac

2014-12-10 Thread Bruce Ravel
y issues. Thank you ABBE J-Baptiste ___ Ifeffit mailing list Ifeffit@millenia.cars.aps.anl.gov http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit -- Bruce Ravel bra...@bnl.gov National Institute of Sta

Re: [Ifeffit] Handling large data sets in Athena (and energy dispersive calibration)

2014-12-18 Thread Bruce Ravel
mailto:i.godf...@jaist.ac.jp> ___ Ifeffit mailing list Ifeffit@millenia.cars.aps.anl.gov http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit -- Bruce Ravel bra...@bnl.gov National Institute of Standards and Technology Synch

Re: [Ifeffit] Demeter installation

2015-01-14 Thread Bruce Ravel
lder with a space and see what happens for myself. B -- Bruce Ravel bra...@bnl.gov National Institute of Standards and Technology Synchrotron Science Group at NSLS-II Building 535A Upton NY, 11973 Homepage:http://bruceravel.github.io/home/ Softwa

Re: [Ifeffit] Feature request - Hephaestus: Plot multiple standards at once

2015-02-17 Thread Bruce Ravel
you can actually plot it with your own data. On Windows it can be found in C:\strawberry\perl\site\lib\Demeter\share\standards\data On linux, from the command line, you can find the data by doing ls `perl -e 'use Demeter::Here; print Demeter::Here::here, $/'`/sh

Re: [Ifeffit] Trouble installing demeter on Mint 17.1

2015-02-18 Thread Bruce Ravel
d the local perl directory, and tried installing demeter again, this time with root privileges following Bruce Ravel's guide. Any help would be appreciated, thank you in advance! -- Bruce Ravel bra...@bnl.gov National Institute of Standards and Techn

Re: [Ifeffit] Trouble installing demeter on Mint 17.1

2015-02-18 Thread Bruce Ravel
Doing ./Build touch_wrapper does not change anything - all tests pass, demeter installs, but athena crashes again... Looking forward to your reply and suggestions on how to solve this problem. Kind regards, Stevan -- Stevan Ognjanovic, Dipl.-Ing. Nanoparticle Process Technology Department of Engineering Sc

Re: [Ifeffit] Trouble installing demeter on Mint 17.1

2015-02-18 Thread Bruce Ravel
master branch unless you do a "git pull". If you follow one of the download links, those just point to the most recently tagged release, which only gets updated when I tag a new release. If you clone or pull from the head of the master branch, you will find that the mistakes in the te

Re: [Ifeffit] Trouble installing demeter on Mint 17.1

2015-02-19 Thread Bruce Ravel
another shell): alias athena='(export LANG=en_US/UTF-8 && /usr/local/bin/athena)' That will leave LANG untouched in the shell, but run Athena in a way that will not trigger the issue that started this conversation. That's bash syntax, it may be a bit

Re: [Ifeffit] Feature request - Hephaestus: Plot multiple standards at once

2015-02-21 Thread Bruce Ravel
that would be a welcome contribution. This file can be found on your machine at C:\strawberry\site\perl\lib\Demeter\share\standards\standards.ini. The location and people are the same for all the Ag data in that project file. B -- Bruce Ravel bra...@bnl.go

Re: [Ifeffit] Pb compound determination fitting issue

2015-02-25 Thread Bruce Ravel
imits your usable data range, which severely limits the information content of the data. Other than a few technical issues (mostly choice of FT range) you seem to be thinking about the problem correctly. Your best bet is to figure out how to make a better measurement at you next visit to the

Re: [Ifeffit] Two plotting related glitches in Athena

2015-03-02 Thread Bruce Ravel
.uk> i.godf...@jaist.ac.jp <mailto:i.godf...@jaist.ac.jp> ___ Ifeffit mailing list Ifeffit@millenia.cars.aps.anl.gov http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit -- Bruce Ravel bra...@bnl.gov National Institute of Standards an

Re: [Ifeffit] problem plotting in Athena after installation of Demeter 0.9.21 on Windows 64bit

2015-03-03 Thread Bruce Ravel
. Thanks! Yael Kirsch ___ Ifeffit mailing list Ifeffit@millenia.cars.aps.anl.gov http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit -- Bruce Ravel bra...@bnl.gov National Institute of Standards and Techno

Re: [Ifeffit] Artemis error - xdi is not writable (0.9.21, Windows 8)

2015-03-04 Thread Bruce Ravel
tached a log file and a problematic project file. Ian, Thanks for the bug report. Shouldn't be a tough one. B -- Bruce Ravel bra...@bnl.gov National Institute of Standards and Technology Synchrotron Science Group at NSLS-II Building 5

Re: [Ifeffit] Artemis error - xdi is not writable (0.9.21, Windows 8)

2015-03-04 Thread Bruce Ravel
B PS: No progress yet on the plotting problem reported the other day that I thought was a gnuplot bug. -- Bruce Ravel bra...@bnl.gov National Institute of Standards and Technology Synchrotron Science Group at NSLS-II Building 5

Re: [Ifeffit] Two plotting related glitches in Athena

2015-03-04 Thread Bruce Ravel
aller. B -- Bruce Ravel bra...@bnl.gov National Institute of Standards and Technology Synchrotron Science Group at NSLS-II Building 535A Upton NY, 11973 Homepage:http://bruceravel.github.io/home/ Software:https://github.com/bruceravel De

[Ifeffit] Importing data with the new version of Athena

2015-03-09 Thread Bruce Ravel
PS: If you subscribe to the mailing list (see http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit), then you mail will be posted to the list without my intervention. -- Bruce Ravel bra...@bnl.gov National Institute of Standards and Technology Synchrotron Scienc

Re: [Ifeffit] Data being overwritten in Artemis history window

2015-03-09 Thread Bruce Ravel
that starts "Sorry ... another bug report!", an unambiguous explanation makes me very happy. As for the problem you are reporting -- yikes! That's really troubling. I'll look into it. Cheers, B -- Bruce Ravel bra...@bnl.gov Nationa

Re: [Ifeffit] Data being overwritten in Artemis history window

2015-03-09 Thread Bruce Ravel
my change logs that I ever actually addressed that complaint. Apparently patience is a virtue. :) B -- Bruce Ravel bra...@bnl.gov National Institute of Standards and Technology Synchrotron Science Group at NSLS-II Building 535A Upton NY, 11973 Homepa

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