All pull requests

Pull requests

• Ehrenfest dynamics with LC Hamiltonian

  #1925·fbonafe opened Sep 24, 2026Member·

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  4

• Partial fixes too frequent band writing

  enhancement
  #1924·bhourahine opened Sep 22, 2026Member·

  ·

  · 26.1

• Project lattice steps onto FixAngles, FixLengths, and Isotropic

  #1920·shaneraphel opened Sep 18, 2026·

  ·
  1

  5

• Symmetry of MO

  #1919·thomas-niehaus opened Sep 14, 2026Contributor·

  ·
  1

  

• Upgrade tblite software stack to latest releases

  #1917·aradi opened Sep 10, 2026Member·

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  · 26.1
  10

• Eliminate global stdout

  #1915·aradi opened Sep 10, 2026Member·

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  · 26.1
  9

• Langevin xlbomd

  #1912·bhourahine opened Sep 7, 2026Member·

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• Expert lapack routines for generalized eigensolution

  enhancement
  #1910·bhourahine opened Sep 5, 2026Member·1 of 2 tasks·

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• Relax periodic boundary condition error into warning

  #1908·terminationshock opened Aug 28, 2026Contributor·

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• Fix electron count

  bugenhancement
  #1897·bhourahine opened Aug 2, 2026Member·

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• Add partial diagonalisation for the ELPA solver

  enhancement
  #1893·RizzoHou opened Jul 27, 2026Contributor·

  ·

  · 26.1
  52

• Add NrOfEmptyStates option to restrict the ELPA eigenspectrum (via ELSI)

  #1886·ZMYsamuel opened Jul 19, 2026·

  ·
  2

• Add SinglePrecisionCycles option for the ELPA solver (via ELSI)

  enhancement
  #1885·ZMYsamuel opened Jul 19, 2026·

  ·

  · 26.1
  9

• Use pxgemm from ELPA for density matrix creation

  #1879·terminationshock opened Jul 6, 2026Contributor·

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  2

• Tamm-Dancoff Approximation in TD-DFTB

  #1873·gonzalodm opened Jul 1, 2026Contributor·2 tasks done·

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• Fix for ext charge chunk parallelism

  bug
  #1803·bhourahine opened Feb 25, 2026Member·

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  · 26.2

• Concurrent blacs

  enhancement
  #1800·bhourahine opened Feb 10, 2026Member·1 of 3 tasks·

  ·

  · 26.1

• Change test driver from autotest2 to testecute

  #1797·aradi opened Feb 4, 2026Member·3 tasks·

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  · 26.2

• Modernize tagreader

  #1796·aradi opened Jan 28, 2026Member·

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  · 26.2

• Spin orbit coupling for hybrids

  enhancement
  #1776·bhourahine opened Dec 17, 2025Member·2 of 4 tasks·

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  · 26.2

• Option to remove CM rotation

  enhancement
  #1770·bhourahine opened Dec 14, 2025Member·

  ·

  · 26.2

• Upgrade tblite to version 0.5.0

  library: tblite
  #1764·aradi opened Dec 4, 2025Member·

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  · 26.1
  2

• Rewrite waveplot kernel

  #1729·elv3rs opened Sep 23, 2025Contributor·

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  · 26.1
  6

• Automatic differentiation

  enhancementwork in progress
  #1727·bhourahine opened Sep 9, 2025Member·

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• Transport old dispersion aux type

  #1707·bhourahine opened Jun 12, 2025Member·

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  · 26.2