stable

cp2k-8.2-1.fc35

FEDORA-2021-915b719433 created by rathann 3 years ago for Fedora 35

Changes since 7.1:

  • Speedup grid kernels, especially non-orthorhombic on CPU and integrate on GPU
  • Upgrade to COSMA 2.5 (#1303)
  • 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 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)
  • 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 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

How to install

Updates may require up to 24 hours to propagate to mirrors. If the following command doesn't work, please retry later:

sudo dnf upgrade --refresh --advisory=FEDORA-2021-915b719433

This update has been submitted for testing by rathann.

3 years ago

This update's test gating status has been changed to 'ignored'.

3 years ago

This update's test gating status has been changed to 'waiting'.

3 years ago

This update's test gating status has been changed to 'ignored'.

3 years ago

This update has been pushed to testing.

3 years ago
User Icon kasiak provided feedback 3 years ago
karma
BZ#1911741 cp2k-8.2.0 is available

This update has been submitted for stable by bodhi.

3 years ago

This update has been pushed to stable.

3 years ago

Please login to add feedback.

Metadata
Type
enhancement
Severity
medium
Karma
1
Signed
Content Type
RPM
Test Gating
Autopush Settings
Unstable by Karma
-1
Stable by Karma
1
Stable by Time
7 days
Dates
submitted
3 years ago
in testing
3 years ago
in stable
3 years ago
BZ#1911741 cp2k-8.2.0 is available
0
1

Automated Test Results