[RMCProfile-users] Help with data2config

[Martin Dove]

Hi

By the way, you need a space between -supercell and the brackets.

I do not advocate the use of -noannotate. There is a reason why this flag has many characters, to discourage you from using it.

Please permit me to make some comments as the creator of the formats of the .rmc6f and .dat files, and of the data2config tool. I have learned in many cases that like is MUCH better if data files are properly annotated with metadata. These file formats have many options to explain within the file relevant information for later in life. Now that all scientific funders are expecting data to be archived and available, it is horrible if files do not contain information in which to understand as much about the file as possible some years later. I have seen files that have the wrong compounds in the titles and things like that. According to proper scientific methods, one should immediately reject such data files, but pragmatically that is expensive and wasteful, so we do use such files again.

I created -noannoate in order to give people a chance to not bother with metadata if they are testing things and don’t want to keep typing stuff, but honestly I believe no-one should use this routinely.

What you can do is the following:

data2config -metadata filename …

where the filename contains the metadata you need. Such a file might look like this inside:

INVESTIGATORS = Martin Dove
AFFILIATION = Queen Mary University of London
MATERIAL = Scandium trifluoride
PHASE = cubic phase
CHEMICAL FORMULA = ScF3
TITLE = Study of thermal expansion in ScF3
PURPOSE = To investigate fluctuations that cause negative thermal expansion
KEYWORDS = ScF3, negative thermal expansion, neutron scattering
TEMPERATURE = 800 K
PRESSURE = ambient
NOTE = Configuration produced from GSAS files
COMMENT = This is my second attempt

If you have a series of data files associated with a study, you can created this file once and edit it before you perform data2config on a new set of data.

Honestly, you really do need metadata !!!!!!!!

Best wishes

Martin




> On 14 Mar 2017, at 10:21, wojciech.slawinski at stfc.ac.uk wrote:
> 
> You can ask for this option directly in when executing data2configy by adding an argument
> 
> data2config -noannotate -rmc6f -supercell[8 8 8] .......
> 
> With best regards,
> Wojciech Slawinski (STFC,RAL,ISIS)
> RMCProfile developer
> 
> -----Original Message-----
> From: rmcprofile-users [mailto:rmcprofile-users-bounces at rmcprofile.org] On Behalf Of Yuanpeng Zhang
> Sent: 12 March 2017 15:22
> To: rmcprofile-users at rmcprofile.org
> Subject: Re: [RMCProfile-users] Help with data2config
> 
> When asked for the supercell multipliers, could you just input something like '8 8 8' (which means you want a 8x8x8 supercell as the simulation box)?
> 
> Cheers,
> yuanpeng
> 
> 
> Dr. Yuanpeng Zhang
> Postdoc In Advanced Diffraction Group
> 
> Spallation Neutron Source
> Oak Ridge National Laboratory
> Oak Ridge, TN 37830
> 
> Tel: +1 865-335-4818
> 
> zyroc1990 at gmail.com
> http://dcvps.aipeng1990.com
> http://dcvps.aipeng1990.com/home
> 
> On 09/03/17 11:55, Mudasir Ahmad Yatoo wrote:
>> Hi all,
>> 
>> I am playing around RMC but am unable to produce the starting files 
>> from GSAS data using data2config. The program is either not running or 
>> asking me to input the supercell multipliers, which I'm not able to comprehend fully.
>> Could someone please help me out?
>> 
>> Thank you.
>> 
>> 
>> Regards,
>> Mudas
>> ir
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