What’s new!¶

Latest version¶

Added routines for enumeration of cells and adlayer structures
Added support of non-diagonal supercell in `joined_cells_lattice_task()` and in Monte Carlo simulations
Added `sym_prec` key in AC samples for individual precission symmetry control.
Added Kinetic Monte Carlo support
Fixed incompatibility with spglib v.1.5. Please install old version spglib==1.14.1.post0 for pre 1.0 versions of SuSMoST
Upgraded supported Python version to 3.8, supported OpenMPI version to 4.0

CUDA implementation of TRG
TRG by four 3-legged tensors with matrix-free SVD (Morita et al)
Added video tutorial for SuSMoST installation
Create samples with lattice vectors that are non collinear with surface unit cell lattice vectors
Support of joined states made by a couple of adsorption complexes in a single unit cell
ASE Espresso usage for lateral interactions computation
Added tutorials for Langmuir and binary gas mixture model with Monte Carlo and transfer-matrix methods
Added numerous models
Builds for multiple distribution: Centos7, Ubuntu Bionic, Debian Stable and Testing
Calculation of lattice state fingerprints for genetic algorithms

Transition to Python 3
Symmetry-based generation of lattice task from XYZ-files of adsorption complexes
Mean field and quasichemical approximation method added
Autocorrelation functions analysis added for Metropolis algorithm