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Published 20 hours ago • verified publisher icon prisms-center

Is there any tutorial for CASMcode based on v1.x?

Open montecarlo3798 opened this issue 3 years ago • 3 comments

First of all, I would like to thank the developers who released the CASM code. I recently wanted to do some research on disordered rocksalt using CASM code. CASM code tutorials (https://github.com/prisms-center/CASMcode_demo) were written in 2016 and 2017, so it seems that they were written in v0.2 version. As it is updated to v1.0, even if I follow the tutorial, there is a problem in the "casm-calc --setup" and "casm-calc --submit" part. I wonder if there is any tutorial that uses CASM based on v1.x. If there is no tutorial, it would be appreciated if you can tell me how to configure pbs to perform VASP calculation in CASM.

montecarlo3798 avatar May 28 '21 04:05 montecarlo3798

Updated tutorials and file format references will be released on the website soon. The casm calc behavior remains mostly similar to the previous version, with a couple changes:

  • The casm-python package is released separately
  • The settings file "relax.json" is renamed "calc.json".
  • The "properties.calc.json" format generated by casm calc --report or when a calculation is finished has changed to support new features in CASM 1.X.

bpuchala avatar May 28 '21 12:05 bpuchala

@bpuchala Thank you for quick response. As you suggested, after copying "relax.json" to "calc.json", I modified the following few things and casm-calc --setup worked.

  • Added "software": "vasp", "method": "relax" to "calc.json".
  • wrote a struct.json via casm query --write-structure.

It seems that the necessary preparations for vasp calculations have been successfully completed via casm-calc --setup. However, when I execute casm-calc --submit to submit the calculation, "casm.vaspwrapper.Relax instance. Name 'pbs' is undefined. " is displayed and the process cannot proceed further. I think the problem is caused by not setting the pbs correctly in the casm program. Is there a way to set the pbs? Looking at the manual, it seems to be using a package called prisms-jobs, but there seems to be a problem with this process. Any advice on this would be appreciated.

montecarlo3798 avatar May 30 '21 23:05 montecarlo3798

Thank you for the report. I've pushed an update for casm-python that should fix --submit.

bpuchala avatar Jun 01 '21 13:06 bpuchala