[RMCProfile-users] rmcprofile-users Digest, Vol 92, Issue 3

Zhang, Yuanpeng zhangy3 at ornl.gov
Fri Nov 1 13:49:02 GMT 2024 

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:
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>   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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