Re: [Ifeffit] Artemis error message

2006-09-15 Thread Paul Fons
The program icon for artemis and athena is a short applescript application (that in turn calls a unix script).  The source code is in the Ifeffit/applescript folder (the top level artemis is a compiled applescript applescript).  It goes like this:display dialog "Please pick an output device"

[Ifeffit] Artemis error message and paths

2006-09-18 Thread Paul Fons
Hi Stefano (Bruce/Matt), Looking over your comments, I must admit I am a little confused as to what could be causing the problem. If you can invoke aquaterm complete with functioning graphics, the only difference that I can guess could exist is a difference in shell paths. The runprog

Re: [Ifeffit] Artemis error message and paths

2006-09-19 Thread Paul Fons
  Hi Stephano, I don't see the directory /Applications/Ifeffit/bin on your search path.  It should be there. It is usually automatically  included via a script installed by the Ifeffit installer, but it seems to be missing here (perhaps another installer deleted it by mistake).  Add the following

[Ifeffit] Hack and slash

2006-12-06 Thread Paul Fons
when tar attempted to write the file atoms on top of the directory Atoms. I wonder if the archive order was different before hiding the conflict? Paul On Dec 6, 2006, at 11:59 PM, Bruce Ravel wrote: On Wednesday 06 December 2006 08:30, Paul Fons

Re: [Ifeffit] statistical vicissitudes and dead links

2007-01-20 Thread Paul Fons
Hi Shelly, I noticed that the link you posted either is dead or doesn't work from outside anl (the message from the server is ambiguous). Paul ___ Ifeffit mailing list Ifeffit@millenia.cars.aps.anl.gov

Re: [Ifeffit] ERROR in getting feff8 input file for YBCO from Webatoms

2007-02-06 Thread Paul Fons
Just to follow on this -- I can access the YBCO atoms entry (via a search). The atoms.inp pops up correctly, but when I attempted to run atoms, I got the same error message. The error doesn't come from my end (as far as I can tell). The problem seems to be with the execution of atoms

Re: [Ifeffit] ERROR in getting feff8 input file for YBCO from Web atoms

2007-02-07 Thread Paul Fons
I must admit that at least inside of the ANL lan, I was very (un) impressed with the firewall and the questionable judgments it made based upon content for access of material from outside ANL. I never suspected that it would try a filter scheme for things inside ANL. Bizarre. On Feb

Re: [Ifeffit] Hephaestus

2007-02-22 Thread Paul Fons
of these at the MRCAT home page: http://mrcat.iit.edu/ There should be an installer for the Intel Macs there. It does require X11 to be installed already. Jeff On Feb 22, 2007, at 8:51 AM, Paul Fons wrote: Yes, This is the case -- as I made the mac installer. The x86 mac cpu version was made

[Ifeffit] Line endings

2007-05-26 Thread paul fons
and feff.dat files. Artemis needs those files to build the interpretation page and does not handle their absence gracefully. ___ Ifeffit mailing list Ifeffit@millenia.cars.aps.anl.gov http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit Paul

Re: [Ifeffit] Debye Waller factors for Water Molecules

2007-07-30 Thread Paul Fons
no idea how much the DW varies for water in these types of systems. Is the usual idea to just set it at some reasonable value (e.g. from the idea of Anatoly) and then keep it fixed? Paul On Jul 30, 2007, at 3:51 PM, Paul Fons wrote: Thanks everyone (Shelly

Re: [Ifeffit] Ifeffit and gfortran (was: iffefit compile on BlueWhite64)

2007-08-23 Thread paul fons
___ Ifeffit mailing list Ifeffit@millenia.cars.aps.anl.gov http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit Paul Fons Team Leader Nano-Optics Research Team [EMAIL PROTECTED] Center for Applied Near-Field Optics National Institute of Advanced Industrial Technology Tsukuba Central 4, Higashi 1-1-1

Re: [Ifeffit] Ifeffit and gfortran (was: iffefit compile on BlueWhite64)

2007-08-25 Thread paul fons
wrote: Hi Paul, On 8/23/07, paul fons [EMAIL PROTECTED] wrote: gfortran -g -O2 -fPIC -c misc_rand.f misc_rand.f:111.36: parameter(umask = -2147483648) ! most significant w-r bits 1 Error: Integer too big for its kind at (1) Thanks for the report

Re: [Ifeffit] Ifeffit 1.2.10

2007-09-19 Thread paul fons
./configure --with-fortran=g77 make install As always, let us know if there are any problems. Cheers, --Matt ___ Ifeffit mailing list Ifeffit@millenia.cars.aps.anl.gov http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit Paul Fons Team Leader Nano-Optics

[Ifeffit] Ifeffit 1.2.10 + Athena 0.8.54, Artemis 0.8.011, Hephaestus 0.17 Mac PPC installer

2007-10-02 Thread Paul Fons
I have made a Mac installer for Ifeffit 1.2.10 and have uploaded it to sourceforge.net. The link should be http:// downloads.sourceforge.net/ifeffit/Ifeffit-1.2.10- Mac10.4_PPC_horae066_pkg.dmg. I have updated the wiki as well to mention the new version. Let me know of any problems. It

[Ifeffit] Intel Mac release of latest horae package 066

2007-10-04 Thread Paul Fons
and night) job. Note that you *must* have installed the X11 environment (an optional install located on the restore disks that come with new Macs) for this to work (it runs under X11). Paul Dr. Paul Fons Nano-Optics Reseach Team Team Leader National Institute

Re: [Ifeffit] Intel Mac release of latest horae package 066

2007-10-12 Thread paul fons
problems. I am using a Mac with System Version: Mac OS X 10.4.10 (8R4031) Kernel Version: Darwin 8.10.3 I just installed the new version of horae package 066 released by Dr Paul Fons. Everything works ok except for the plot window: it just shows the lines, but not any words, numbers, not the scale

[Ifeffit] Debye-Waller factors from first principles

2009-04-16 Thread Paul Fons
Hi John, Hello from Japan! The cherry blossoms have just finished falling off the trees here and we are enjoying a beautiful spring. Speaking of spring ... we have been doing a lot of DFT calculations in my group recently for phase change materials and I was very curious about the

Re: [Ifeffit] Ifeffit/iXAFS won't launch in OS 10.6 (Snow Leopard)

2009-09-14 Thread Paul Fons
The problem with iXAFS is that it is attempting to run a 32 bit version of perl contained within the application in a 64 bit process. The new version of perl that ships with Snow Leopard is 5.10.0. I pasted the error message from the ixafs shell below. The solution would seem to be to

Re: [Ifeffit] Installation ifeffit-1.2.4.dmg OS X 10.2.8

2009-10-18 Thread Paul Fons
Have you tried some of the older releases in the ifeffit project on SourceForge (http://sf.net). Iffefit relies on Perl as well as PerlTK for the X11 based interface. I helped make some of the earlier versions of the installer (the newest version iXAFS has a launcher included in it --

Re: [Ifeffit] iXAFS for OS X 10.6

2010-01-26 Thread Paul Fons
Hi Jeff, Hello from a sunny and warm Japan. I would love to upgrade to snow leopard... but ixafs is a must have for me hence I am still at 10.5. Would it be possible to test whatever version you have ready on my mac? So long as I can select a file from X11 and fit stuff, any

[Ifeffit] Manual update to iXAFS

2010-08-31 Thread Paul Fons
Hi Bruce, Regards from a far too hot Japan, Thanks for the update suggestions for iXAFS Bruce. I managed to get it to work, but I found a couple of problems. 1. There is another intermediate directory in your steps (3,4,5), e.g. /Applications/iXAFS/Contents/Resources/bin should read

Re: [Ifeffit] Mac OS X Mountain Lion iXAFS

2012-09-18 Thread Paul Fons
___ Ifeffit mailing list Ifeffit@millenia.cars.aps.anl.gov http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit Dr. Paul Fons Senior Research Scientist Functional Nano-phase-change Research Team Nanoelectronics Research Institute National Institute for Advanced

Re: [Ifeffit] Recommendations for DFT/computational chemistry software?

2013-08-16 Thread Paul Fons
___ Ifeffit mailing list Ifeffit@millenia.cars.aps.anl.gov http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit Dr. Paul Fons Chief Senior Research Scientist Functional Nano-phase-change Research Team Nanoelectronics Research Institute National Institute

Re: [Ifeffit] Recommendations for DFT/computational chemistry software?

2013-08-22 Thread Paul Fons
are as well? I also get the impression that you need some pretty hefty compute power. A Linux system is probably to be preferred over Windows. One of these days I should learn Python, not just for this stuff. mam On 8/16/2013 7:27 AM, Paul Fons wrote: Hi Scott, I have been dabbling in DFT

[Ifeffit] Demeter OS X macports build failure

2014-08-24 Thread Paul Fons
the command port upgrade outdated. Here is the content of the log file. Do you have any advise as to how to proceed? Best wishes, Paul FOns ~ $cat /opt/local/var/macports/logs/_opt_local_var_macports_sources_rsync.macports.org_release_tarballs_ports_perl_p5-ifeffit/p5.16

Re: [Ifeffit] Demeter OS X macports build failure

2014-08-26 Thread Paul Fons
:50, Schima, Frank frank.sch...@nist.gov wrote: On Aug 25, 2014, at 6:17 AM, Bruce Ravel bra...@bnl.gov wrote: On 08/24/2014 10:33 PM, Paul Fons wrote: Let me start out thanking you for writing and maintaining the OSX build of Demeter. Up until the latest release the different elements

Re: [Ifeffit] Demeter OS X macports build failure

2014-08-26 Thread Paul Fons
, thank you very much for your efforts. Best wishes, Paul On Aug 26, 2014, at 0:50, Schima, Frank frank.sch...@nist.gov wrote: On Aug 25, 2014, at 6:17 AM, Bruce Ravel bra...@bnl.gov wrote: On 08/24/2014 10:33 PM, Paul Fons wrote: Let me start out thanking you

Re: [Ifeffit] Demeter OS X macports build failure

2014-08-26 Thread Paul Fons
, Paul Fons wrote: Let me start out thanking you for writing and maintaining the OSX build of Demeter. Up until the latest release the different elements Athena, Artemis, and Hephaestus have been running more or less fine. In the latest update, I encountered a build error upon giving the command

[Ifeffit] Update on importing Hephaestus Fe standard

2014-10-07 Thread Paul Fons
Hi All, I wanted to add a quick update in that the Fe standard from Hephaestus can be imported as a mu(E) file in athena. Perhaps the file type assigned by Hephaestus is the only problem here. Cheers, Paul ___ Ifeffit mailing list

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

2014-10-07 Thread Paul Fons
I just wanted to add the comment works here for @0.9.20pre10. This is probably more helpful to Frank than Ellen, but it would seem that it something unique to Ellen's configuration. I am running Mavericks 10.9.5 by the way. Cheers, Paul On Oct 4, 2014, at 3:50, Ellen Daugherty

[Ifeffit] Problems with gnuplot graphics on Mac OS 10.12.1

2016-11-28 Thread Paul Fons
Hi All, I have installed demeter using Macports on 10.12.1 and while hephaestus seems to run normally, athena has some trouble with graphics. The usual athena perl based panel shows up just fine, but upon loading some data, there is always an error when gnuplot is invoked to plot graphics

[Ifeffit] Problems with gnuplot graphics on Mac OS 10.12.1

2016-12-08 Thread Paul Fons
Hi All, I just wanted to give an update to my earlier problems with the mysterious gnuplot errors. After editing the file Matt mentioned earlier, I decided to uninstall and install demeter to no avail. I then realized that I had been relying on the latest version of xquartz (the x11 system)

[Ifeffit] xraylarch

2022-08-05 Thread Paul Fons
Hi. Due to the difficulties of getting demeter to work on the Apple M1 machines, I have started to use xraylarch and so far I like the interface as well as the possibility of scripting later on. I had a couple of observations and a question regarding xraylarch usage that I hope could be