System requirements

You need (CrySPY + Python environment + structure optimizer) in your workstation, super computer, etc.

Python

CrySPY 0.10.0 – 0.10.3

Tested with Homebrew Python 3.8.x and 3.9.x on Mac and Python 3.8.x on Linux.

CrySPY 0.9.2

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.

CrySPY 0.9.0 – 0.9.1

CrySPY 0.8.0 or earlier

See the old document which is included CrySPY itself.

Structure optimizer

At least one optimizer is required.

Others

  • find_wy (optional in CrySPY 0.9.0 or later, required in CrySPY 0.8.x or earlier)