PyXtal-v1.0.6

Fix the space group site symmetry bug #295

PyXtal-v1.0.5

• 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)

PyXtal-v1.0.4

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

PyXtal-v1.0.3

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

PyXtal-v1.0.2

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

PyXtal-v1.0.1

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

PyXtal-v1.0.0

A major release with the following highlights:

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

PyXtal-v0.6.7

• Improve the database function as well as gulp/dftb calculators
• Add the function to apply chemical substitution from one element to two elements (e.g., from C to BN) #259

PyXtal-v0.6.6

• Fix k-group splitting #252
• Improve database function
• Add tab_representation
• Add space group representation #250
• Improve wyckoff_position class #253 #251

PyXtal-v0.6.5

• Improve the site-symmetry notation #249
• Improve the handling of smiles string and representation for molecular crystals.