Pyxtal

Latest version: v1.0.5

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1.0.5

- add cut_lattice function 291
- enable HTOCSP ff-opt mode
- add pre_opt flag to HTOCSP
- enable discrete representation in atomic crystal
- add ase_opt to the interface (for the calling of ANI and MACE)

1.0.4

- Improve the VASP/MACE calculator
- Debugged the SO3 descriptor
- Fix some bugs in from_seed, get_tabular_representations.... etc

1.0.3

- Enable MPI for both lego.builder and optimize module 272
- optimize the memory usages in symmetry module
- added a `from_prototype` function 221

1.0.2

- Fix severals issues related to merge with pyocse
- Added pyxtal.lego module

1.0.1

Fix the random_state function to allow fix the random number generator.

1.0.0

A major release with the following highlights:

- Implementation of pyxtal.optimize module to allow automated organic crystal structure sampling (see more instructions in [HTOCSP](https://github.com/MaterSim/HTOCSP))
- Allow the support of random number generation with the fixed seeds and many other code re-factorization 267
- Update of calculators in pyxtal.interface

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