All pull requests

Pull requests

• Dispatch Dual GEMM to BLAS

  #1389·abussy opened Sep 28, 2026Collaborator·

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  1

• Reduce Ewald summation work with pair-specific image bounds

  #1388·antoine-levitt opened Sep 25, 2026Member·

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  2

• add experimental orbital-free DFT

  #1384·aouinaayoub opened Sep 14, 2026Contributor·

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  1

• k-point sampling for exact exchange

  #1382·toschaefer opened Sep 4, 2026Contributor·

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  18

• Optionally use a denser grid for the XC evaluation

  #1365·Technici4n opened Jul 30, 2026Collaborator·

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  4

• Initialize DFTK threading in test runner to avoid BLAS oversubscription

  #1364·Technici4n with CopilotAI opened Jul 30, 2026·

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  1

  2

  

• Add hubbard_n to the 'gdensity'

  #1362·Technici4n opened Jul 29, 2026Collaborator·

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  7

• Symmetrize densities via precomputed symmetry stars

  #1357·antoine-levitt opened Jul 24, 2026Member·

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  1

  22

• Threading defaults

  #1356·antoine-levitt opened Jul 24, 2026Member·

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  18

• WIP Tabulate numerical-psp Fourier transforms via cubic spline

  #1354·antoine-levitt opened Jul 23, 2026Member·

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• Add electric-field dielectric response (ε∞ / polarizability)

  #1343·antoine-levitt opened Jul 12, 2026Member·

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  2

• Implementation of the hybrid preconditioner for ferromagnetic systems

  #1336·ClementineBarat opened Jul 2, 2026Contributor·

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  23

• Use multithreading for PSP evaluations

  #1335·Technici4n opened Jun 30, 2026Collaborator·

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  1

  2

• First draft of Pcdiis acceleration for SCF iterations including exact exchange

  #1319·j-mangold opened May 26, 2026·

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  17

• Use time reversal symmetry in kpoint reduction

  #1317·antoine-levitt opened May 8, 2026Member·

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  19

• Add NLCC support for phonon computations

  #1311·Technici4n opened Apr 26, 2026Collaborator·

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  29

• Noncollinear (spin_polarization=:full) calculation added

  #1273·physarief78 opened Mar 1, 2026·

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  6

• Update Optim to version 2

  #1255·mfherbst opened Feb 11, 2026Member·

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• Use symmetry for phonon modes calculations

  #1251·antoine-levitt opened Feb 8, 2026Member·

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  1

• CompatHelper: bump compat for Optim to 2, (keep existing compat)

  #1222·github-actions[bot] opened Jan 10, 2026Bot·

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• Inject GPU segments in the @timing macro

  #1199·Technici4n opened Dec 4, 2025Collaborator·

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• Updates for isbits functionals

  #1188·Technici4n opened Nov 11, 2025Collaborator·

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  12

• Balancing strategy example

  #1174·gkemlin opened Oct 20, 2025Collaborator·

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  1

• [WIP] State refactor

  #1142·Technici4n opened Sep 4, 2025Collaborator·

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  20

• Ultrasoft pseudopotentials

  #1125·Technici4n opened Jul 29, 2025Collaborator·

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  23