Ticket #9788 (assigned)
Script for GSAS EnginX analysis
| Reported by: | Anders Markvardsen | Owned by: | Federico M Pouzols |
|---|---|---|---|
| Priority: | major | Milestone: | Release 3.5 |
| Component: | Diffraction | Keywords: | |
| Cc: | saurabh.kabra@…, joe.kelleher@… | Blocked By: | |
| Blocking: | #8368 | Tester: |
Description
From discussion with Saurabh Kabra.
Now #8760 has been done the next bigger task is to provide EnginX Python scripts that make external calls to GSAS, replicating existing typcial GSAS analysis on EnginX.
Note the main output of #8760 are two parameters Difc and Zero, which can be feed into GSAS input file. In addition from Mantid GSAS *.gss can be generated, and where necessary *.prm. Also, EnginX has a collection of GSAS phaseinformation (*.exp) files and GSAS sequence command files. The script will takes such inputs and returned a GSAS output that can be viewed with GSAS GUI.
Currently EnginX make calls to GSAS from OpenGenie scripts. Replicate these to python scripts that makes calls to GSAS.
For this ticket assume that GSAS is pre-installed on the computer. If the script detect that this is not the case then the user should be pointed at a web-site explaning how to install GSAS so that the script can be used.
These scripts may be located in https://github.com/mantidproject/mantid/tree/master/Code/Mantid/scripts/Engineering or some subfolder of https://github.com/mantidproject/scriptrepository
Change History
comment:2 Changed 6 years ago by Lottie Greenwood
- Owner set to Lottie Greenwood
- Status changed from new to assigned
comment:3 Changed 6 years ago by Anders Markvardsen
Feedback from meeting with Engin-X scientists:
- this ticket to make it to work for one run
- second step (not this ticket) is to loop over multiple runs (this may not be an algorithm)
- this ticket just a straight copy of opengenie scripts
comment:5 Changed 5 years ago by Nick Draper
- Milestone changed from Release 3.4 to Release 3.5
Moved to R3.5 at the R3.4 code freeze
