You need (CrySPY + Python environment + structure optimizer) in your workstation, super computer, etc.
Tested with Homebrew Python 3.8.x and 3.9.x on Mac and Python 3.8.x on Linux.
Tested with Homebrew Python 3.8.x and 3.9.x on Mac and Python 3.8.x on Linux.
[2021 July 15] If you use PyXtal 0.2.9 or later, update CrySPY to the version 0.10.0 or later.
[2021 March 18] There is a breaking change in pymatgen 2022.x.x. CrySPY 0.9.2 and PyXtal 0.2.2 support this change in pymatgen.
[2021 Feb. 5]
PyXtal depends on numba, but numba does not support Python 3.9.
So you should use Python 3.8.x for a while.
[2021 March 18]
Currently numba supports Python 3.9.x.
[2021 Feb. 7]
PyXtal requires SciPy, but the latest version of SciPy (v1.6.0) might include a bug for deepcopy.
You should use SciPy v1.5.4 for a while.
[2021 March 18]
This bug has been fixed in SciPy v1.6.1.
See the old document which is included CrySPY itself.
At least one optimizer is required.