1. Changelog

1.1. version 2.0.1

  • Fixes to defect formation energy tool for compatibility with pymatgen 4.7.1
  • Pin pymatgen version in setup.py to 4.7.1
  • Replace “what’s new” files with this changelog
  • Move documentation to mast.readthedocs.io

1.2. version 2.0.0

Additions:

None.

Fixes:

  • MAST is now compatible with pymatgen 4.X.X
  • Major fixes have been made to atom indexing.

Changes for users:

  • StructOpt packaged with MAST is now deprecated. Please see the code base maintained at StructOpt_modular and/or contact its developers for assistance.

Users with old workflows combining StructOpt and MAST should use version 1.3.4.

Changes for programmers:

None.

1.3. version 1.3.0

Additions:

  • STEM image simulation functionality has been added to structopt. See StructOpt.
  • A charge-density-based pathfinding method has been added as an alternative to linear interpolation for NEBs. See The Ingredients section.
  • An optional atom indexing feature has been implemented for structures which are expected to undergo significant atomic relaxation when relaxed and/or defected. See The Structure section.
  • A 14-frequency concentrated diffusion model has been added to the Diffusion Coefficient post-processing tool. See MAST post-processing utilities.
  • The new MAST “modify recipe” function allows existing recipes to be modified. See Running MAST for real.

Fixes:

Changes for users:

  • Scaling is its own section in the input file, and is no longer under the structure section. See The Scaling section for format changes.
  • Instead of a mast_recipe.log file in each recipe directory, there is now one large mast.log file in $MAST_CONTROL.
  • Instead of recipe-level trapped errors causing MAST to fail, MAST will create a MAST_ERROR document in the recipe directory and log a warning to $MAST_CONTROL/mast.log
  • Standalone grain-boundary diffusion and diffusion analyzer tools must be unzipped from the MAST tar.gz file downloaded from github (see Programming for MAST). They will not be installed through pip.

Changes for programmers:

  • In order to see some logged messages that are now logged to the DEBUG level, set environment variable MAST_DEBUG to any value.

1.4. version 1.2

Additions:

Fixes:

Changes for users:

  • The $recipe section of the input file now requires the recipe to be entered directly.

    • Do not use a text file name any more.
    • Do not start with a recipe name line.
    • The MAST_RECIPE_PATH environment variable is no longer necessary.

  • When the input file is processed, it will create a $personal_recipe section directly in the input file.

    • There is no longer a personal_recipe.txt file in the recipe directory.
    • If copying an input file for use in a new recipe, delete the $personal_recipe section from the new copy of the input file.

  • MAST will now tell you where it was installed when you run mast.

  • Platform support is now all under <MAST installation directory>/submit/platforms/.

    • The platforms folder is no longer copied to $MAST_CONTROL. See Installation for creating and modifying platforms.

Changes for programmers:

  • Automatic citation support files are no longer copied to $MAST_CONTROL. They are located in <MAST installation directory>/summary/citations.
  • Program key files are no longer copied to $MAST_CONTROL. They are located in <MAST installation directory>/ingredients/programkeys.
  • Optimizer.py is no longer copied to $MAST_CONTROL. It is located in <MAST installation directory>/structopt
  • mastmon_submit.sh is now copied from <MAST installation directory>/submit/platforms/<platform name> into $MAST_CONTROL each time that MAST is run. Edits should therefore be made to <MAST installation directory>/submit/platforms/<platform name>/mastmon_submit.sh if they are necessary.
  • The $MAST_CONTROL/set_platform file is no longer used and references to it have been removed.