Selected changes since 2.6:

  • Improvement of the Path integral code and use of PIGLET thermostat
  • Gradients for MP2 in the unrestricted case
  • Current output for EMD
  • constant E/D simulations
  • RMA based DBCSR
  • G0W0 and eigenvalue self-consistent GW
  • Basic k-point functionality for GGA DFT
  • Faster TRS4 for semi-empirical runs.
  • Interface to ELPA2015 ELPA
  • Filtered Basis method
  • 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.
  • Polarized atomic orbitals
  • REPEAT variant of the RESP atomic charge fitting method
  • Streamlined error handling
  • Various bug fixes

How to install

sudo dnf upgrade --advisory=FEDORA-2016-bdffe45b7d

This update has been submitted for testing by rathann.

4 years ago

rathann edited this update.

4 years ago

rathann edited this update.

New build(s):

  • openmx-3.7.10-4.fc24
4 years ago

This update has been pushed to testing.

4 years ago

This update has reached 3 days in testing and can be pushed to stable now if the maintainer wishes

4 years ago

This update has been submitted for stable by rathann.

4 years ago

This update has been pushed to stable.

4 years ago

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Metadata
Type
bugfix
Severity
medium
Karma
0
Signed
Content Type
RPM
Test Gating
Settings
Unstable by Karma
-1
Stable by Karma
2
Stable by Time
disabled
Dates
submitted
4 years ago
in testing
4 years ago
in stable
4 years ago
modified
4 years ago
BZ#1132973 please package cp2k_shell
0
0
BZ#1217862 cp2k-3.0 is available
0
0
BZ#1220730 Please package CP2K data directory
0
0
BZ#1307447 elpa: FTBFS in rawhide
0
0

Automated Test Results