v1.1.4

This version of crystmatch fixes two critical bugs: the RMSD calculation not converging to the optimal value, and the incorrect atomic types when exporting the POSCAR file. Many thanks to @YCZhang-USTC for reporting the critical bug. The enumeration mode now displays more detailed calculation progress.

You can install it by

pip install crystmatch==1.1.4

If you are confused about the usage, see the documentation.

v1.1.3

This version of crystmatch support three modes: enumeration, read, and single-CSM. You can install it by

pip install crystmatch==1.1.3

If you are confused about the usage, see the documentation.