Python

Python

CrySPY 1.3.0 or later

  • Python >= 3.8
    • PyXtal (>= 0.5.3)
    • (optional) mpi4py
    • (optional, required if algo is BO) PHYSBO (Not COMBO)
    • (optional, required if algo is BO) dscribe

If you install csp-cryspy with pip, necessary libraries such as PyXtal, pymatgen, and ASE will be installed automatically. Go to Installation > CrySPY for detail.

Quick install

pip3 install csp-cryspy dscribe physbo

CrySPY 1.1.0 – 1.2.5

  • Python >= 3.8
    • PyXtal (>= 0.5.3)
    • (optional) mpi4py
    • (optional, required if algo is BO) COMBO

If you install csp-cryspy with pip, necessary libraries such as PyXtal will be installed automatically. Go to Installation > CrySPY. Manual installation of COMBO is required when using Bayesian optimization.

CrySPY 1.0.0

  • Python >= 3.8
    • PyXtal (>= 0.5.3)
    • (optional, required if algo is BO) COMBO
Info

[2023 April 22] How to instlal PyXtal (pyshtools) on arm64 MacOS is figured out. See Arm64 on MacOS (without Rosseta 2)
[2023 March 15] On MacOS, it is difficult to install PyXtal in the arm64 environment, so it is recommended to use the x86_64 environment with Rosetta 2.

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.

Info

[2021 July 15] If you use PyXtal >= 0.2.9, update CrySPY to the version 0.10.0 or later.

Info

[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.

Info

[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.

Info

[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.