Python
Python
CrySPY 1.3.0 or later
- Python >= 3.8
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
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
[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.
[2021 July 15] If you use PyXtal >= 0.2.9, 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
- Python 3.8.x
- COMBO
- pymatgen (<= 2021.x.x)
- PyXtal 0.1.6 - 0.2.1
CrySPY 0.8.0 or earlier
See the old document which is included CrySPY itself.