version_history
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Table of Contents
Version History
Here you can see which new features / functionality are available in the released versions of CP2K
Trunk (5.0, development)
Features available or under development in the latest SVN version
- sparse tensor framework based on DBCSR
- Flags
__ELPA2
and__ELPA3
removed, instead use-D__ELPA=YYYYMM
to specify library version. - Constrained DFT, see FORCE_EVAL/DFT/QS/CDFT and FORCE_EVAL/MIXED/MIXED_CDFT
4.1
Released October 5, 2016
- Maximum Overlap Method (MOM)
- Modified Atomic Orbitals (MAO) Analysis
- Easier installation with an improved toolchain
- Improved Development Tools: prettifier, API documentation
- Improved Coding Standards
- More collective variables
- Transport with Omen: improvements
- libcp2k.h interface (C/C++ header)
- Remote Memory Access (RMA) for future architectures
- Various performance improvements and bug fixes
- Polarized Atomic Orbitals from Machine Learning (PAO-ML)
- Cubic-scaling RPA
- Fast method for periodic ERI reducing overhead of image charge correction in QM/MM and used in cubic-scaling RPA
- Drop support for PLUMED 1.3 (PLUMED 2.x is now required)
- Improved linear scaling (LS) DFT MD with curvy steps
- Support for Hybrid density functionals in TDDFT
3.0
Released December 22, 2015
- Improvement of the Path integral code and use of PIGLET thermostat
- Workaround for ifort 'feature' leading to incorrectly ignored 1-4 interactions in classical MD simulations.
- Gradients for MP2 in the unrestricted case
- Current output for EMD
- constant E/D simulations
- RMA based DBCSR
- Improved portability (xlf90)
- G0W0 and eigenvalue self-consistent GW
- Improved testing: the make target 'test' will now regtest the code
- Basic k-point functionality for GGA DFT
- Faster TRS4 for semi-empirical runs.
- Interface to the PEXSI library
- PLUMED 2.0 interface
- Interface to ELPA2015 ELPA
- Filtered Basis method
- More optimized CUDA kernels
- Coupling with the quantum transport code OMEN
- Implicit Poisson solver, with dielectric, and different boundary conditions
- Rho mixing for LS SCF enabled
- Speedup for LRIGPW method
- Support for the ASE Python toolkit.
- Updated toolchain
- Saveguard against known issue with CUDA cufft 7.0
- Polarized atomic orbitals
- REPEAT variant of the RESP atomic charge fitting method
- Streamlined error handling
- Support for Intel's libxsmm
- Various bug fixes
2.6
Sub-release 2.6.2, September 16, 2015
- Check the list of back-ported bug fixes here
Sub-release 2.6.1, May 1, 2015
- Check the list of back-ported bug fixes here
Released December 22, 2014
- Allowing GPU acceleration for full matrix multiplies by using the DBCSR multiply routines
- RTP and EMD with Hartree-Fock exchange and ADMM NONE
- Improved FULL_SINGLE_INVERSE preconditioner and linear scaling PRECOND_SOLVER INVERSE_UPDATE for large systems
- Self-consistent continuum solvation (SCCS) model
- K-points (partial implementation for some methods)
- Improved linear scaling routines.
- Improved RPA frequency integration methods.
- QUIP Manybody potential
- Optimization of LRI basis sets
- Full Fortran 2003 compliance
- Various bug-fixes, refactoring, and speed-ups
- Collection of production grade parameters (basis-sets, pseudo-potentials, etc.)
- File discovery mechanism (controllable via compile flag
-D__DATA_DIR
or environment variable$CP2K_DATA_DIR
) - New build-system, replaced makedepf90 with novel makedep.py
- Started splitting code into sub-directories (packages) with well defined dependencies among each other
- Auto-tunning framework for DBCSR cuda-kernels and many readily optimized kernel-parameters
- QM/MM for DFTB
- LRIGPW
- Hirshfeld population analysis
- DM and Charge Constraint Projection based ADMM
2.5
Released February 26, 2014
- MP2 gradients and stress
- emacs plugin for input syntax highlighting (→ CP2K Tools)
- vim plugin for input syntax highlighting (→ CP2K Tools)
- Post-SCF linear response, including Raman
- Energy use framework for Cray
- RI-MP2 auxiliary basis optimization
- Global optimization of geometries
- SCP tight binding
- Relativistic corrections for atomic blocks
- CUDA enabled DBCSR
- Improved OMP parallelism
- Tree Monte Carlo: additional parallelism in MC
- ALMO: linear scaling for molecular systems
- Removed internal ELPA, using it as an external library instead
- Integrated molecular basis set optimization
- Langevin dynamics regions
- DCD dump option for an aligned cell (allows a reconstruction of scaled coordinates)
- and many bug fixes …
2.4
Released June 13, 2013
- GPW-MP2 & RPA
- Adaptive QM/MM
- Non-local vDW functionals, PBEsol
- Integrated basis set optimisation
- Support for non-linear core corrected pseudos
- Additional linear scaling algorithms and properties
- Possibility of using image charges
- Periodic RESP charges
- PLUMED support
- ELPA eigensolver support
- libxc support
- Improved ifort/MKL support
- Process topology mapping for Cray Gemini
2.3
Released Sept 03, 2012
2.2
Released Oct 23, 2011
The commits until end 2011 can be viewed as a short animation .
version_history.1492065497.txt.gz · Last modified: 2020/08/21 10:15 (external edit)