Release Notes for CALYPSO 7.0 - April, 2022
- Implemented the structure prediction by Machine Learning Potentials
Binary packages of CALYPSO_7.0 are available in the Linux.
Release Notes for CALYPSO 6.0 - November, 2017
- Updated the solid-solid phase transition state
- Implemented the protein structure prediction
- Implemented the interface structure prediction
Binary packages of CALYPSO_6.0 are available in the Mac and Linux.
Release Notes for CALYPSO 5.0 - November, 2016
- Implemented the crytal structure prediction via experimental XRD
- Implemented the structure prediction of thin film
- Implemented the solid-solid phase transition state
- Developed the new analysis script(SPAP)
- Interfaced CALYPSO with ABACUS code
Binary packages of CALYPSO_5.0 are available in the Mac and Linux.
Release Notes for CALYPSO 4.0 - September, 2014
- Interfaced CALYPSO with LAMMPS code.
- Implemented the structure prediction of 2D material with adsorption.
- Implemented the design of optical materials with desirable electronic band gap.
- Implemented new algorithm of Artificial Bee Colony for large system.
Binary packages of CALYPSO_4.0 are available in the Mac and Linux.
Release Notes for CALYPSO 3.7 - May, 2014
- Fixed an issue with generating structures in 2D layer structure prediction.
Release Notes for CALYPSO 3.6 - April, 2014
- Fixed an issue of the interface with CP2K code.
- Redesigned and reimplemented the interface with CASTEP code.
- Upgrade the spglib to version 1.6.
Release Notes for CALYPSO 3.5 - January, 2014
- Fixed an issue with handling the crystal symmetries.
Release Notes for CALYPSO 3.4 - November, 2013
- Fixed an issue of the interface with Gaussian code.
- Fixed an issue of the lattice-pso operator.
Release Notes for CALYPSO 3.3 - October, 2013
- Interfaced CALYPSO with DFTB+ code.
- Fixed an issue of the similar function.
Release Notes for CALYPSO 3.2 - September, 2013
- Fixed an issue with generating new structrues using GPSO in cluster prediction.
Release Notes for CALYPSO 3.1 - July, 2013
- Upgraded the spglib to the version 1.5.
- Fixed an issue with parsing the CONTCAR.
Release Notes for CALYPSO 3.0 - June, 2013
- Refactor most source files and eliminate redundant code.
- Implemented the variational stochemistry structure prediction.
- Implemented the hardness structure design.
- Implemented the surface structure prediction.
- Implemented the Split mode for submit the job.
- Implemented the structural generation based on nucleation growth technique.
- Implemented the prediction of 2D layer (single/multi and buckle layers) structures.
- Interface with VASP, Quantum Espresso, GULP, SIESTA, CP2K and Gaussian codes.
- Refactor the analysis script based on spglib.
Release Notes for CALYPSO 1.3 - October 28, 2011
- Implemented the prediction of Cluster structures.
- Implemented the prediction of 2D structures.
- The parallel local optimization.
- The generation of structures based on the grid and supercell method.
Release Notes for CALYPSO 1.2 - January 12, 2011
- A new Local PSO was implemented now.
- Interface with VASP, SIESTA and GULP.
- Implemented prediction of cluster(testing).
- Usage of the new similar function (bond characterization matrix).
- MaxTime used to control the local optimization.
Release Notes for CALYPSO beta version - August, 2009
- Symmetry constraints on structural generation.
- Generation of new structures by PSO.
- Interface with VASP.
