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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:
Fixes stemming from MAST-pymatgen integration (set zero velocities so that pymatgen handles defected cells).
Rolled back changes to StructOpt: STEM and non-STEM versions are separate. Also includes bugfixes to MAST-StructOpt integration.
Indentation fixes in DiffusionCoefficient.py.
New whole-workflow test folder.
STEM addition to structopt
full charged defects with finite-size scaling workflow
14-frequency model for diffusion coefficient calculation
single log file at mast.log
This version incorporates structopt changes from Hyunseok (VASP) and Min (STEM analysis).
This version does not include defect/finite size scaling changes or atom indexing changes.
Use this version as a stable intermediate if defect/finite size scaling and atom indexing are not important.
New code merged from Hyunseok, Min, Zhewen, and Tam.
No testing has been performed on this merged version, and no additional issues have been fixed.
Pre-release alpha of MAST version 1.3.0