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Changelog
2026.2 (Draft)
New Features
- DFT+U with k-points for Mulliken methods (#4855)
- Energy Correction Harris functional with k-points (#5031)
- Lowdin population analysis for k-points (#5045)
- Wavefunction extrapolation for k-point calculations (#4884, #4943, #4949, #5219)
- GExt wavefunction extrapolation (#5043, #5229)
- Adaptively Compressed Exchange (ACE) option to the HFX/ADMM ground-state path (#5238)
- Alternative smearing methods (#4958)
- Brownian chain molecular dynamics (BCMD) propagator for path integrals (#5247)
- DOS/PDOS with broadened output and k-point projections (#5287, #5299,)
- K-point symmetry reduction (#5123, #5152, #5165, #5173)
- Input keyword for cutoff radius of HFX shortrange potential (#4945)
- Input keyword for L-BFGS optimizer print control (#5274)
- New output of NEB including relative energy plot and final structures (#5382)
- New output of final structure from optimization in CIF and EXTXYZ formats (#5118, #5140)
- New output of Hessian before mass weighting from revised vibrational analysis printout (#5395)
- Dimer initialization by reading molden files (#5312)
- Parse cell information from EXTXYZ for both initial geometry and each frame of reftraj run (#4960, #5401)
- Wrapping input atomic coordinates for each frame before calculation in a reftraj run (#5479)
- Per-thermal-region function for rescaling temperatures in MD (independent of thermostats) (#5002)
- Cell optimization with fixed volume (#5086)
- TODO
New Libraries
- Add openPMD output, including scientific metadata support (#4058, #4931, #4942, #5096)
- GauXC/Skala models (#5084)
- LibFCI active-space solver (#5167)
- Reintegrate with LIBXS, LIBXSTREAM, and LIBXSMM (#5343)
- Add libGint for Hartree–Fock exchange with CUDA acceleration (#5446)
- TODO
Breaking Changes
- Remove &MOTION/&CELL_OPT/TYPE; cell optimizations now always use DIRECT_CELL_OPT (#5257)
- Drop support for GCC 8 (#5290)
- Refactor DOS/PDOS input section (#5326)
- Remove obsolete Cython Python bindings (#5541)
- Remove EVAL_ENERGY_FORCES and EVAL_FORCES keywords in favor of EVAL under &MOTION/&MD/&REFTRAJ (#5401)
- An implementation of the FFTW3 interface may be turned into a hard dependency in a later release. Please consider compiling and CP2K with FFTW3, MKL, AOCL or any other library implementing this interface if you have not used it until now. (#5454)
- TODO
Fixes
- Fix issues in the native DFT-D4 implementation. (#5030)
- Analytical periodic-subspace stress for 2D systems with ANALYTIC/MT (#5282)
- TODO
2026.1 (January 6, 2026)
New Features
- Add new BASIS_AUG_MOLOPT and BASIS_RI_AUG_MOLOPT basis sets (all electron) (#4354)
- Active Space: Added a new longrange truncated potential for the ERI (#4357)
- Activate handling of GTH-SOC PP in Sirius (#4363)
- Better availability of occupied orbital eigenvalues from OT (#4364)
- CNEO-DFT energy and force (#4403, #4420)
- Sternheimer BSE (1. Version with W matrix given) (#4445)
- SF-TDDFT implementation (#4446)
- PAO-ML: Migrate to NequIP framework (#4461)
- GAPW DC-DFT + EC EXTERNAL (#4502)
- NEGF: New method to extract the matrix Hamiltonians for electrodes (#4520, #4636)
- precommit: Add Fortitude linter (#4523)
- RT-TDDFT+RT-BSE : Fourier Transform Outputs (#4527)
- RIXS: Open-Shell (#4533)
- Add interface to the MiMiC framework for multiscale simulations (#4546)
- Restricted Space Excitations for TDDFPT (#4560, #4588)
- Vibronic spectroscopy post-processing tools (#4581)
- Add extended XYZ format for trajectories (#4601)
- Add MAX_FILE_SIZE_MB keyword to MO_CUBES section (#4603)
- Implementation of moments for k-point calculations (#4621)
Breaking Changes
- Remove Makefile (#4618)
- Remove QUIP (#4616)
- Some remaining issues with Intel compilers and CMake (#4550)
Fixes
- Fix missing (zero) orbital eigenvalues in the MOLDEN output (#4364)
- Fix gradient for peridic systems with tblite(#4397)
- Fix stress tensor in tblite (#4406)
- Fix force constant in vibrational analysis (#4427)
- Fix molecule indexing when using MULTIPLE_UNIT_CELL (#4437)
- Fix HFX initialization performance issue (#4455)
- Fix 3PNT linesearch for CG in GEO_OPT (#4665)
2025.2 (July 23, 2025)
New Features
- TDDFPT: Add exciton descriptors (#3847)
- Efield implementation for xTB (#3883)
- Atom code: Add option to write xmgrace wavefunction file (#3962)
- GFN-xTB (#4005, #4190, #4209, #4242)
- Read/write external energy derivatives from/to trexio files (#4009, #4074)
- Pseudopotentials: Add 5f-in-core for trivalent and tetravalent actinides (#4068)
- Pseudopotentials: Add ccECP (#3940)
- RTBSE : Padé FT Refinement (#4115)
- HP-DFT modules and regtests (#4138)
- Add option to print space groups (#4271)
- Add SIRIUS DFTD3 and DFTD4 support (#4277)
- Atomic polarization tensors via numerical differentiation (#4287)
- RI-HFXk: Various improvements (#4291)
- Resonant Inelastic X-ray Spectroscopy (RIXS) Module (#4315)
New Libraries
- Improve DLA-Future integration (#4169, #4269)
- Upgrade to DeePMD 3.1.0 and switch to PyTorch backend (#3893, #4310)
- Make GRPP an internal dependency (#3966)
- Interface for greenX library (#4078)
- Add ace support (#4182)
Breaking Changes
- Remove old TDDFPT code (#4066)
- Restore old format for writing forces to .xyz files (#4294)
- RTBSE: Input structure changed (#3918)
Fixes
- Fix occurrence of ghost states with SVDs (#3911)
- Speedup loading of NequIP and Allegro models (#3912)
- TDDFPT%MGRID bug fix for GAPW (#3967)
- Fix typo in data/BASIS_ccGRB_UZH (#4017)
2025.1 (January 1, 2025)
New Features
- BSE: Optical spectra, BSE@evGW(0), and lots more (#3628, #3659, #3781, #3793, #3815)
- Real time Bethe-Salpeter Propagation (#3691)
- Harris and EHT methods incl. LS solver (#3665, #3780, #3790)
- Print wannier states coefficients in AO basis (#3683, #3687)
- Add Z-matrix formalism and EVERY_N_STEP keyword for linear response (#3689, #3692)
- RPA based SIGMA Functionals (#3695)
- Framework to calculate response forces for external energy expressions based on KS orbitals (#3721)
- PAO: Add prediction from equivariant PyTorch models (#3738)
- gfn0-xTB and parallel DFT-D4 (#3765, #3679, #3685)
- Smeared occupation TDA (#3829)
- GW: Add keywords SIZE_LATTICE_SUM and KPOINTS_W (#3833)
New Libraries
- Add SMEAGOL for electron transport with NEGF (#3716)
- Add cuSOLVERMp generalized eigensolver (#3787)
- Add DLA-Future generalized and complex eigensolvers (#3799, #3813, #3819)
- Add TREXIO file format writer (#3792)
Breaking Changes
- Weighting of RSMD colvar is modified for the case of subsystem = list (#3818)
Fixes
- Re-init FFT scratch in case of PW env changes (#3661)
- Add asserts after malloc and realloc in DBM and grid code (#3706)
- Fix segmentation fault when performing CDFT-MD with many constraints (#3711)
- Fix thread-safety in fft_tools (#3729)
- Fix access to unallocated arrays in pme, spme, and ewalds (#3733)
- Fix handling of empty file names in the input (#3758)
- Fix bug in TDDFPT/Davidson restart (#3821)
- Fix bug in RTP/EMD restart (#3637)
- Add initialization step to i-Pi which some clients expect (#3747)
2024.3 (September 9, 2024)
This is a minor release to fix an issue with the PW environment that can lead to stalls during MD (https://github.com/cp2k/cp2k/issues/3661).
Since this only affects MPI jobs, the ssmp binaries from the previous 2024.2 release are still up-to-date.
2024.2 (August 6, 2024)
New Features
- Many new pages in the methods section of the manual
- ECP nuclear gradients (#3210)
- New basis sets (#3266, #3276 #3460, #3561)
- TDA Kernel methods (#3273)
- Bethe Salpeter equation for molecules (#3308, #3329)
- Stress prediction in NequIP & Allegro (#3428, #3445)
- GW for small unit cells with full k-points (#3448, #3505, #3513)
- Hedin shift for G0W0 (#3533)
- i-PI server functionality (#3420)
- Infrastructure for Kpoint symmetries (#3482)
New Libraries
- Machine learning with the DeePMD-kit (#3145)
- Dispersion correction with the DFTD4 library (#3501)
- GPU support via OpenCL (#3321, #3315, #3375)
Breaking Changes
- Increase ScaLAPACK default block size to 64 (#3184)
- Remove
BROYDEN_MIXING_NEWoption (#3346) - Remove
KP_RI_EXTENSION_FACTOR"keyword (#3223) - Mark support for QUIP and PEXSI as deprecated (#3600)
Fixes
- Fix oscillator strength for TDDFT+SOC within length and velocity representation (#3201)
- External potential: Do not re-parse potential function at each grid-point (#3204)
- PWDFT: Print the band gap and total energy (#3211)
- Fix bug #3218 in screening of hfx derivatives (#3221)
- Fix bug #3217 in printout of eigenvalues and eigenvectors (#3230)
- Improve element comparison in reftraj (#3337)
- Allegro: Fix parallelization with virials (#3445)
- FFTW: Fix import/export wisdom file (#3492, #3496)
2024.1 (January 3, 2024)
New Features
- Docs: Launch Sphinx-based manual (#2883)
- TDDFPT: Pseudopotentials, GAPW, GPW, and forces (#2895, #2932 , #2940, #3011, #3110, #3122)
- RI-HFX for K-points (with gradients and ADMM) (#2998)
- ADMM: input short cuts (#3118)
- Long-range quantum computing (WF) in short-range DFT embedding (#2924)
- Active space: Implement ERI calculation using half-transformed integrals (#3082)
- GW: open-shell periodic GW (#2920, #3045, #3125)
- G0W0/SOC: bandstructure, PDOS, local bandgap, periodic (#2994, #3130)
- NNP: Helium-Solute for interaction (#3043)
- Time-dependent Field for EMD (#3081)
New Libraries
- Add experimental support for DLA-Future eigensolver (#3143)
- Enabling calculations with ECPs libgrpp library (#3147)
Breaking Changes
- Remove SINGLE_PRECISION_MATRICES keyword (#3096, #3140)
- Abort run by default on SCF convergence failure (#3148)
- Drop support for NDEBUG (#3172)
- Production docker files moved to new repository (#3083)
- MD: Refactor REFTRAJ / EVAL_ENERGY_FORCES keyword (#2981)
- Drop CMake option
CP2K_BUILD_DBCSR(#3044)
Fixes
- Correct LnPP2 Basis sets. Some typos corrected Jun-Bo Lu (#3100, #3102)
- Fix Wannier localization when using LOW SPIN ROKS (#3108)
- XAS_TDP: Fix bug leading to crashes when n_ranks>>>nex_atom (#2908)
- EMD + Time Dependent Electric Field (#3016)
- Fix parsing atom sites from CIF files (#3092)
- Fix parsing of CHARMM General Force Fields (#2956)
2023.2 (July 28, 2023)
- GW: Periodic open-shell and Splitting of electronic states due to spin-orbit coupling (#2639, #2831)
- GTH pseudopotential database file with spin-orbit coupling (SOC) parameters added (#2848)
- RTP: TD Field Velocity gauge and projection TD-MOs (#2623, #2744)
- RTP: Linear density delta kick and restart (#2543)
- RTP: Enabled ADMM with GAPW (#2729)
- Implementation of the NVPT for APTs and AATs in velocity form (#2568, #2561)
- Intrinsic Atomic Orbitals (#2707)
- Machine Learning: Add PyTorch interface, Nequip and Allegro models (#2420, #2528, #2722)
- k-points: Implementation of the DIIS/Diag. solver (#2721)
- TDDFPT: SOC absorption (#2859)
- GAPW triplet excitation energies and forces (#2837, #2861)
- EC: Enable DC-DFT with HFX-ADMM for reference and DC calculation (#2780)
- Add cell symmetry
HEXAGONAL_GAMMA_120(#2758) - Grid: Rename backends, change default to
CPU(#2772, #2775, #2778) - Grid: Enable GPU acceleration for large basis sets (#2787, #2793)
- FM: Add experimental support for NVIDIA cuSOLVERMp (#2860)
- Regtesting: Add
--smoketestoption (#2501) - Add support for MPI Fortran 2008 bindings (#2486)
- Add support for Apptainer/Singularity containers (README)
2023.1 (January 1, 2023)
- Add gradients for SOS-MP2 and RPA incl. benchmarks (#2208,#2271,#2473)
- TDDFT/Linear Response: Add GAPW/GAPW_XC and ADMM/GAPW options (#2200)
- TDDFT: Add excited state forces as property (#2363)
- RI-RPA: Allow for XC correction in ADMM RI-RPA (#2216)
- RTP: Velocity gauge and magnetic delta pulse (#2343)
- GW: Automatically extrapolate k-point mesh (#2229)
- xTB: Add vdW options (#2431)
- xTB: Fix electronic energy dependence on EPS_DEFAULT (#2287)
- Vibrational analysis: Raman Intensities (#2263)
- New pseudopotentials and basis sets (#2472, #2193)
- Improve NewtonX interface (#2443)
- Fist: Add LAMMPS style tabulated pair potentials (#2313)
- EC: Variational Density-Corrected DFT (DC-DFT) (#2322)
- Update active space interface (#2346)
- Helium: Add missing xyz output format (#2432)
- SIRIUS: Add support for libvdwxc (#2270)
- ELPA: Fix block size issue on GPU (#2407)
- Drop Support for MPI 2.0 (#2438)
- Add experimental CMake build system (#2364)
- Fix regtests on ARM64 (#1855)
- Start testing with Address Sanitizer (#2306)
- Start testing on macOS Apple M1 (sponsored by MacStadium)
2022.2 (October 4, 2022)
- Minor release to fix the outdated url for Spglib in the toolchain (#2262).
2022.1 (July 8, 2022)
- Migrate tensor operations to new sparse matrix library DBM (#1863)
- Add HIP support for PW (#1864)
- Drop support for GCC 5 (#1878)
- Add GAPW Voronoi integration (#1919)
- Remove deprecated sections LIBXC and KE_LIBXC (#1921)
- Add LibXC equivalents to ADMM exchange potentials (#1972)
- Improve support for metaGGA functionals (#1974)
- Use SPLA for offloading dgemm on GPUs in the mp2 module (#1951)
- TDDFT: enable state following using transition charge finger print (#1991)
- Add barostat for frozen atoms in absolute coordinate (#2000)
- Fix linkage of COSMA (#2021)
- Migrate to centralized
__OFFLOAD_CUDA/HIPflags (#2027) - Add low-scaling SOS-Laplace MP2 forces (#2031)
- Refactoring of basis set optimization code (#2068)
- Add k-points for the GW self-energy (#2073)
- CDFT: forces based on Hirshfeld partitioning (#2111)
- RPA: Add low-scaling gradients (#2131)
- MP2: Add more solvers (#2142)
- GW: Add 4-center Hartree-Fock and ADMM for exchange self-energy (#2145)
- Print vibrational modes for Newton-X (#2146)
- Add partially occupied Wannier states (#2154)
- Voronoi integration: Mitigated issues with symmetric structures, more diagnostic output (#2171)
- Add GAPW_XC for TDDFPT energies (#2178)
9.1 (December 31, 2021)
- Fix MacOS build (#1316)
- Add NEWTONX interface (#1794)
- Add Gromacs QM/MM support (see also)
- Add experimental support for HIP and OpenCL to DBCSR
- Adopt BSD3 license for new performance critical code (#1632)
- Add GAL21 forcefield (#1579)
- Upgrade to MPI_THREAD_SERIALIZED (#1564)
- Add new pseudopotentials and basis sets (#1547, #1551)
- Add analytical derivatives of the MO coefficients wrt nuclear coordinates (#1706)
- Add forces for RI-HFX (#1688)
- Add forces for TDDFT (#1670, #1759)
- Regularized RI for periodic GW (#1776)
- Add beadwise constraints to PINT (#1734)
- Add analytical stress tensor for NNP (#1783)
- Add ghost particles and tip scan for xTB (#1578)
- Add forces and stress tensor for MP2-based double-hybrids (#1647)
- Rewrite regtesting script in Python, arguments changed slightly (#1548)
8.2 (May 28, 2021)
- Speedup grid kernels, especially non-orthorhombic on CPU and integrate on GPU
- Upgrade to COSMA 2.5 (#1303)
- Add support for ARM64
- Drop support for GCC 6 (#1203)
- Upgrade to LibXC 5 and harmonize its input with built in functionals
- xTB/DFTB: Add stress tensor with efield
- Motion: Add space group symmetry
- Fix multi GPU by setting the active device consistently (#814)
- Fix MOLDEN output (#1335)
- XAS_TDP: Fix bug in open-shell SOC (#1304)
- PINT: Fix conserved quantity in PINT-RPMD restart (#1290)
- ELPA: As a precaution use only for large matrices by default (#1444)
- libvori: Augmented .voronoi file format provides improved support for TRAVIS (e.g. for spectra simulations)
8.1 (December 30, 2020)
- Fix bug affecting ADMM on GPUs (#893)
- Fix bug affecting Amber dihedrals (#984)
- Drop support for Python 2 and non-OpenMP builds
- Add interfaces to GRRM17 and SCINE codes
- Add support for Cosma (https://github.com/eth-cscs/COSMA)
- Add support for Voronoi integration of electron density (https://brehm-research.de/voronoi)
- Add support for output of electron density in compressed BQB format (https://brehm-research.de/bqb)
- OpenMP refactoring and speed-ups for one electron integrals
- Response code for polarizabilities: add finite difference debug, hybrid functionals, and ADMM
- Harris functional based on Kohn-Sham density
- TDDFPT code refactoring, add sTDA kernel, xTB/sTDA method
- NNP: Behler-Parrinello Neural Network Potentials
- XAS_TDP: Add OT solver and improve performance
- mGGA: Add stress tensor and fix bug (#1116)
- QMMM: Add benchmarks and speedup GEEP with OpenMP
- LS: Add sign calculation based on submatrix method
- ALMO: Add trust region methods
- RI-HFX: Add resolution of identity for Hartree-Fock exchange
- RPA/GW/MP2: Several optimizations and refactoring to low-scaling implementation
- CUDA: GPU acceleration of collocate and integrate grid operations (experimental)
7.1 (December 24, 2019)
- SIRIUS: Plane Wave module with GPU support, see also this tutorial for Quantum ESPRESSO users.
- xTB: Tight-binding module based on
- RPA / GW / MP2: migrated to DBCSR tensors.
- HELIUM: New canonical worm algorithm based on .
- XAS_TDP: X-ray absorption spectra simulations using linear-response TDDFT.
- NEGF: Contact-specific temperature, correct shift and scale factors.
- S-ALMO: Major refactoring, added wide variety of options.
- CDFT: Cleanup and bug fixing.
- FPGA interface for pw FFT.
- Updated libraries: DBCSR, ELPA, libint, libxc, libxsmm.
- The cp2k_shell was integrated into the main binary, simply call cp2k with
-sor--shell. - Development moved from SVN to Git
6.1 (June 11, 2018)
- Projection-operator adiabatization (POD) method
- CP2K can now do Plane Wave calculations using CPU and GPU, based on an electronic structure library SIRIUS
- Include NVIDIA P100 kernels for DBCSR
- Update toolchain
- Prevent ELPA diagonalization crashes with small matrices and/or large core counts
- Faster routines for reading and writing cube files using MPI I/O
- Docker based tests
5.1 (October 24, 2017)
- Sparse tensor framework based on DBCSR
- Flags
__ELPA2and__ELPA3removed, instead use-D__ELPA=YYYYMMto specify library version. - Constrained DFT, see and
- Cubic scaling GW
- GW + image charge to compute electronic levels of a molecule on a metal surface
- Constraint cell optimization
4.1 (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
- GTH-PBE pseudopotentials for the Lanthanide elements
- 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 (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 (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_DIRor 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 (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 (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