stable
FEDORA-2021-915b719433 created by rathann 10 months 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

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

This update has been submitted for testing by rathann.

10 months ago

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

10 months ago

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

10 months ago

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

10 months ago

This update has been pushed to testing.

10 months ago
User Icon kasiak provided feedback 10 months ago
karma
BZ#1911741 cp2k-8.2.0 is available

This update has been submitted for stable by bodhi.

10 months ago

This update has been pushed to stable.

10 months ago

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

Automated Test Results