[RMCProfile-users] rmcprofile-users Digest, Vol 92, Issue 3
Tristan Barbier
tristan.barbier at ensicaen.fr
Tue Nov 5 09:31:42 GMT 2024
Hello Yuanpeng and Matthew,
Thank you both very much for your quick responses.
Following your advice, I was able to successfully create the *.inst, *.back, *.bragg, *.rmc6f, and *.dat files using GSAS-II on MacOS.
I’m now running the calculations manually from the RMCProfile terminal, and everything is working smoothly — thank you!
I’d also like to take this opportunity to ask a follow-up question.
Using this approach, I managed to generate all the necessary files for most of my samples.
However, I am having trouble with one specific series: TmCr1-xCoxO3.
After each processing attempt, I receive the following error message: “Tm3+ is not in the list.”
Is thulium implemented in the RMCProfile code?
Thank you again for your assistance.
Best regards,
Tristan
-------------------------------------------------------
Tristan BARBIER
Maître de Conférences
ENSICAEN / CRISMAT
6 Bld Maréchal Juin 14050 Caen Cedex
Tel: +33 (0) 231 452 617
Mob: +33 (0) 776 073 311
Le 1 nov. 2024 à 14:49, Zhang, Yuanpeng via rmcprofile-users <rmcprofile-users at shadow.nd.rl.ac.uk> a écrit :
Hi Matthew,
Thanks a lot for sharing! Really appreciate it!
I am definitely interested in hearing more about your usage and problems with GSASII+RMCProfile. If you are OK with that, I think we can arrange a meeting so you can show me (or us). Please feel free to get in touch via my email (zhangy3 at ornl.gov<mailto:zhangy3 at ornl.gov>).
Cheers,
Yuanpeng
--
Dr. Yuanpeng Zhang
Neutron Scattering Scientist
Spallation Neutron Source
Oak Ridge National Laboratory
1 bethel valley road, Oak Ridge, TN 37830, US
Mobile: +1(865)-335-4818
Email: zhangy3 at ornl.gov<mailto:zhangy3 at ornl.gov> | Web: https://me.iris-home.net<https://me.iris-home.net/>
From: rmcprofile-users <rmcprofile-users-bounces at shadow.nd.rl.ac.uk> on behalf of SUCHOMEL Matthew via rmcprofile-users <rmcprofile-users at shadow.nd.rl.ac.uk>
Date: Friday, November 1, 2024 at 05:41
To: rmcprofile-users at rmcprofile.org <rmcprofile-users at rmcprofile.org>
Cc: SUCHOMEL Matthew <matthew.suchomel at icmcb.cnrs.fr>
Subject: [EXTERNAL] Re: [RMCProfile-users] rmcprofile-users Digest, Vol 92, Issue 3
Hello Tristan, Yuanpeng
I can confirm that one can use GSAS-II + RMCprofile on the MacOS. However, for the moment - one just needs to manually run the RMCprofile for your generated .dat file instead of launching from the GSAS-II GUI interface. You can do that directly in the working GSAS-II project directory. Otherwise you can pretty much use GSAS-II to make the .dat file and other needed inputs and then after, once complete, to examine many of the results via the GSAS-II GUI and plot windows.
That said, I’ve encountered a few bugs (on Mac silicon) with the interface for RMCprofile on GSAS-II, some of which I’ve sent directly the GSAS team and may have been fixed in recent updates (I’ve not tried this myself for a few months). But those are/were certainly GSAS GUI issues and nothing to do with RMCprofile itself. I’m happy to exchange further if you are interested.
best regards
Matthew
***
Matthew SUCHOMEL
Chargé de recherche
ICMCB - CNRS - Univ. de Bordeaux
***
On 31 Oct 2024, at 14:58, rmcprofile-users-request at shadow.nd.rl.ac.uk wrote:
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Today's Topics:
1. Re: RMCProfile GSAS-II MacOs 15.0.1 (Zhang, Yuanpeng)
2. Re: RMCProfile GSAS-II MacOs 15.0.1 (Zhang, Yuanpeng)
----------------------------------------------------------------------
Message: 1
Date: Thu, 31 Oct 2024 13:57:56 +0000
From: "Zhang, Yuanpeng" <zhangy3 at ornl.gov>
To: "rmcprofile-users at shadow.nd.rl.ac.uk"
<rmcprofile-users at shadow.isis.cclrc.ac.uk>,
"rmcprofile-users at rmcprofile.org" <rmcprofile-users at rmcprofile.org>
Subject: Re: [RMCProfile-users] RMCProfile GSAS-II MacOs 15.0.1
Message-ID:
<SA0PR09MB658724357FB425976051FC4485552 at SA0PR09MB6587.namprd09.prod.outlook.com>
Content-Type: text/plain; charset="windows-1252"
Hi Tristan,
MacOS has its own way of managing libraries and it is a harsh requirement by the OS itself that we have to follow. So, the RMCProfile package has to be located in the `/Applications` directory. With this regard, there may be some little glitches in the implementation in GSAS-II (I suspect, but not sure). If for the moment you cannot get it working in GSAS-II, you can take the RMCProfile package as an independent package and prepare stuff just using the text-editor-based way. Basically, it is about manually populating the .dat file and preparing the necessary input files (total scattering data, Bragg data, etc.). GSAS-II can still be used for generating Bragg files and maybe the .dat file. It is just that we are not running RMCProfile fitting through GSAS-II (don?t get me wrong ? if we can get the interface working to run RMC within GSAS-II, that is perfect. I will probably try to see whether we can get it working on MacOS, but I suppose this may take some time). If you have difficult
ies in running the RMCProfile package following the independent way, please feel free to reach out and I can for sure help.
Cheers,
Yuanpeng
--
Dr. Yuanpeng Zhang
Neutron Scattering Scientist
Spallation Neutron Source
Oak Ridge National Laboratory
1 bethel valley road, Oak Ridge, TN 37830, US
Mobile: +1(865)-335-4818
Email: zhangy3 at ornl.gov<mailto:zhangy3 at ornl.gov> | Web: https://urldefense.us/v2/url?u=https-3A__me.iris-2Dhome.net&d=DwIGaQ&c=v4IIwRuZAmwupIjowmMWUmLasxPEgYsgNI-O7C4ViYc&r=FFVJEhliaRWvn1o7oJgZImpxTRec6XXCpU8htYF_j4s&m=f6c3OiiwJipZCniclw7Z5Z89oo-UxpRXSI4U72rPPwJrSGH4pM6ol-XD15nkJLNA&s=8ikD2PPXP58tVOaBoGXvX70VjLKfnIUlxbWujUe08BY&e= <https://urldefense.us/v2/url?u=https-3A__me.iris-2Dhome.net_&d=DwIGaQ&c=v4IIwRuZAmwupIjowmMWUmLasxPEgYsgNI-O7C4ViYc&r=FFVJEhliaRWvn1o7oJgZImpxTRec6XXCpU8htYF_j4s&m=f6c3OiiwJipZCniclw7Z5Z89oo-UxpRXSI4U72rPPwJrSGH4pM6ol-XD15nkJLNA&s=nx0RkcLtrDrvHSqfXCO0ePZ_Za-ZQSLPZKlLnmwUzg0&e= >
From: rmcprofile-users <rmcprofile-users-bounces at shadow.nd.rl.ac.uk> on behalf of Tristan Barbier via rmcprofile-users <rmcprofile-users at shadow.nd.rl.ac.uk>
Date: Thursday, October 31, 2024 at 05:27
To: rmcprofile-users at rmcprofile.org <rmcprofile-users at rmcprofile.org>
Cc: Tristan Barbier <tristan.barbier at ensicaen.fr>
Subject: [EXTERNAL] [RMCProfile-users] RMCProfile GSAS-II MacOs 15.0.1
Dear Community,
I've explored many topics in this forum, but I haven't found a solution to my issue, so I'm reaching out here.
My apologies if this has already been discussed.
I'm currently using RMCProfile (v6.7.9.5) within the GSAS-II software.
On Windows, it was straightforward to set up by placing the necessary RMCProfile files
(i.e., rmcprofile.exe and the two files in cuda_lib from RMCProfile_package/exe) in the main GSAS-II directory.
This approach allowed RMCProfile to work smoothly with GSAS-II.
However, I haven't been able to get RMCProfile working on MacOS (v15.0.1 - M1 Max).
I've tried placing the RMCProfile files in several locations, but I consistently receive the following error message:
? RMCProfile is not correctly installed for use in GSAS-II.
Obtain the zip file distribution from https://urldefense.us/v2/url?u=http-3A__www.rmcprofile.org&d=DwIGaQ&c=v4IIwRuZAmwupIjowmMWUmLasxPEgYsgNI-O7C4ViYc&r=FFVJEhliaRWvn1o7oJgZImpxTRec6XXCpU8htYF_j4s&m=j-oMkFjIRrbF76BK3I1tpEwvJ4MKQga1hRpQbAJmD2udC-OM3ZChlr61uIUTrcfQ&s=2oRUMzoa6LCk7OYm8AvwwIqVvHZzash-RcgSSLIx0Nc&e= , unzip it, and place the RMCProfile main directory in the main GSAS-II directory. ?
Has anyone encountered this issue on MacOS and found a workaround or solution?
Thank you very much for your assistance!
Best regards,
Tristan
-------------------------------------------------------
Tristan BARBIER
Ma?tre de Conf?rences
ENSICAEN / CRISMAT
6 Bld Mar?chal Juin 14050 Caen Cedex
Tel: +33 (0) 231 452 617
Mob: +33 (0) 776 073 311
_______________________________________________
rmcprofile-users mailing list
rmcprofile-users at rmcprofile.org
https://urldefense.us/v2/url?u=http-3A__lists.rmcprofile.org_mailman_listinfo_rmcprofile-2Dusers&d=DwIGaQ&c=v4IIwRuZAmwupIjowmMWUmLasxPEgYsgNI-O7C4ViYc&r=FFVJEhliaRWvn1o7oJgZImpxTRec6XXCpU8htYF_j4s&m=j-oMkFjIRrbF76BK3I1tpEwvJ4MKQga1hRpQbAJmD2udC-OM3ZChlr61uIUTrcfQ&s=oDZLkSGyckKb1ZSEe7fqIAxsGixCUpV7L6b5yO0eduw&e=
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Message: 2
Date: Thu, 31 Oct 2024 13:57:56 +0000
From: "Zhang, Yuanpeng" <zhangy3 at ornl.gov>
To: "rmcprofile-users at shadow.nd.rl.ac.uk"
<rmcprofile-users at shadow.isis.cclrc.ac.uk>,
"rmcprofile-users at rmcprofile.org" <rmcprofile-users at rmcprofile.org>
Subject: Re: [RMCProfile-users] RMCProfile GSAS-II MacOs 15.0.1
Message-ID:
<SA0PR09MB658724357FB425976051FC4485552 at SA0PR09MB6587.namprd09.prod.outlook.com>
Content-Type: text/plain; charset="windows-1252"
Hi Tristan,
MacOS has its own way of managing libraries and it is a harsh requirement by the OS itself that we have to follow. So, the RMCProfile package has to be located in the `/Applications` directory. With this regard, there may be some little glitches in the implementation in GSAS-II (I suspect, but not sure). If for the moment you cannot get it working in GSAS-II, you can take the RMCProfile package as an independent package and prepare stuff just using the text-editor-based way. Basically, it is about manually populating the .dat file and preparing the necessary input files (total scattering data, Bragg data, etc.). GSAS-II can still be used for generating Bragg files and maybe the .dat file. It is just that we are not running RMCProfile fitting through GSAS-II (don?t get me wrong ? if we can get the interface working to run RMC within GSAS-II, that is perfect. I will probably try to see whether we can get it working on MacOS, but I suppose this may take some time). If you have difficult
ies in running the RMCProfile package following the independent way, please feel free to reach out and I can for sure help.
Cheers,
Yuanpeng
--
Dr. Yuanpeng Zhang
Neutron Scattering Scientist
Spallation Neutron Source
Oak Ridge National Laboratory
1 bethel valley road, Oak Ridge, TN 37830, US
Mobile: +1(865)-335-4818
Email: zhangy3 at ornl.gov<mailto:zhangy3 at ornl.gov> | Web: https://urldefense.us/v2/url?u=https-3A__me.iris-2Dhome.net&d=DwIGaQ&c=v4IIwRuZAmwupIjowmMWUmLasxPEgYsgNI-O7C4ViYc&r=FFVJEhliaRWvn1o7oJgZImpxTRec6XXCpU8htYF_j4s&m=f6c3OiiwJipZCniclw7Z5Z89oo-UxpRXSI4U72rPPwJrSGH4pM6ol-XD15nkJLNA&s=8ikD2PPXP58tVOaBoGXvX70VjLKfnIUlxbWujUe08BY&e= <https://urldefense.us/v2/url?u=https-3A__me.iris-2Dhome.net_&d=DwIGaQ&c=v4IIwRuZAmwupIjowmMWUmLasxPEgYsgNI-O7C4ViYc&r=FFVJEhliaRWvn1o7oJgZImpxTRec6XXCpU8htYF_j4s&m=f6c3OiiwJipZCniclw7Z5Z89oo-UxpRXSI4U72rPPwJrSGH4pM6ol-XD15nkJLNA&s=nx0RkcLtrDrvHSqfXCO0ePZ_Za-ZQSLPZKlLnmwUzg0&e= >
From: rmcprofile-users <rmcprofile-users-bounces at shadow.nd.rl.ac.uk> on behalf of Tristan Barbier via rmcprofile-users <rmcprofile-users at shadow.nd.rl.ac.uk>
Date: Thursday, October 31, 2024 at 05:27
To: rmcprofile-users at rmcprofile.org <rmcprofile-users at rmcprofile.org>
Cc: Tristan Barbier <tristan.barbier at ensicaen.fr>
Subject: [EXTERNAL] [RMCProfile-users] RMCProfile GSAS-II MacOs 15.0.1
Dear Community,
I've explored many topics in this forum, but I haven't found a solution to my issue, so I'm reaching out here.
My apologies if this has already been discussed.
I'm currently using RMCProfile (v6.7.9.5) within the GSAS-II software.
On Windows, it was straightforward to set up by placing the necessary RMCProfile files
(i.e., rmcprofile.exe and the two files in cuda_lib from RMCProfile_package/exe) in the main GSAS-II directory.
This approach allowed RMCProfile to work smoothly with GSAS-II.
However, I haven't been able to get RMCProfile working on MacOS (v15.0.1 - M1 Max).
I've tried placing the RMCProfile files in several locations, but I consistently receive the following error message:
? RMCProfile is not correctly installed for use in GSAS-II.
Obtain the zip file distribution from https://urldefense.us/v2/url?u=http-3A__www.rmcprofile.org&d=DwIGaQ&c=v4IIwRuZAmwupIjowmMWUmLasxPEgYsgNI-O7C4ViYc&r=FFVJEhliaRWvn1o7oJgZImpxTRec6XXCpU8htYF_j4s&m=j-oMkFjIRrbF76BK3I1tpEwvJ4MKQga1hRpQbAJmD2udC-OM3ZChlr61uIUTrcfQ&s=2oRUMzoa6LCk7OYm8AvwwIqVvHZzash-RcgSSLIx0Nc&e= , unzip it, and place the RMCProfile main directory in the main GSAS-II directory. ?
Has anyone encountered this issue on MacOS and found a workaround or solution?
Thank you very much for your assistance!
Best regards,
Tristan
-------------------------------------------------------
Tristan BARBIER
Ma?tre de Conf?rences
ENSICAEN / CRISMAT
6 Bld Mar?chal Juin 14050 Caen Cedex
Tel: +33 (0) 231 452 617
Mob: +33 (0) 776 073 311
_______________________________________________
rmcprofile-users mailing list
rmcprofile-users at rmcprofile.org
https://urldefense.us/v2/url?u=http-3A__lists.rmcprofile.org_mailman_listinfo_rmcprofile-2Dusers&d=DwIGaQ&c=v4IIwRuZAmwupIjowmMWUmLasxPEgYsgNI-O7C4ViYc&r=FFVJEhliaRWvn1o7oJgZImpxTRec6XXCpU8htYF_j4s&m=j-oMkFjIRrbF76BK3I1tpEwvJ4MKQga1hRpQbAJmD2udC-OM3ZChlr61uIUTrcfQ&s=oDZLkSGyckKb1ZSEe7fqIAxsGixCUpV7L6b5yO0eduw&e=
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