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Commits on Jan 14, 2025

• [update] Spack package (#1038)

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  RMeli

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  f03ac11

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Commits on Jan 6, 2025

• [fix] non-collinear magnetisation (#1044)

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  toxa81

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  7950779

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Commits on Dec 18, 2024

• Add gsl include directory at compilation

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  mtaillefumier

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Commits on Dec 17, 2024

• [enhancement] more printout (#1035)

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  gsavva

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Commits on Dec 11, 2024

• [fix] Gamma-point collinear case (#1033)

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  toxa81

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  8c245b4

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Commits on Dec 9, 2024

• Change of the naming conventions for the Gaunt coefficients

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  toxa81

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  59847b3

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Commits on Dec 2, 2024

• [API] pass data back to QE (#1031)

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• [feature] proper I/O from/to hdf5 (#1028)

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  toxa81

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  e4c7408

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Commits on Nov 25, 2024

• [fix] api generation (#1030)

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  toxa81

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Commits on Nov 7, 2024

• [fix] linearisation energies (#1029)

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  toxa81

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Commits on Nov 6, 2024

• [fix] better print output

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  toxa81

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• [update] use clang format 18 (#1026)

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  simonpintarelli

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Commits on Nov 5, 2024

• Make sirius compatible with libxc 7 (#1025)

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  mtaillefumier

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  simonpintarelli

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Commits on Oct 4, 2024

• [fix] condition to select sequential eigen-solver (#1023)

  toxa81

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• print GPU UUID

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  toxa81

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Commits on Oct 2, 2024

• fix rocm include for rocm v6 (#1022)

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  simonpintarelli

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Commits on Sep 9, 2024

• [release] SIRIUS v7.6.1 (#1019)

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  toxa81

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  6320262

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Commits on Aug 21, 2024

• [release] SIRIUS v7.6.0 (#1012)

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  toxa81

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Commits on Aug 20, 2024

• [API] changes for Julia bindings (#1016)

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  abussy

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  14bf6e0

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Commits on Jul 21, 2024

• [fix] sirius_add_hubbard_atom_pair API function (#1015)

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  toxa81

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  248e1b3

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Commits on Jul 19, 2024

• [fix] call init_atoms_to_grid_idx() only in magnetic case (#1011)

  toxa81

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Commits on Jul 18, 2024

• [enhancement] cleanup of tests and unit tests (#1007)

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  toxa81

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  4d6754c

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• [fix] direct reading of UPF files for tiny floats (#1010)

  abussy

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• [enhancement] Introduce real_occupation_matrix setting. (#1009)

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  toxa81

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Commits on Jul 16, 2024

• [enhancement] add PP radial grid cutoff as input paramter (#1002)

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  abussy

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  4bf993a

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• [enhancement] smooth initial magnetisation (#1004)

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  toxa81

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  5c085d0

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• [fix] Fixed bug in direct XML parsing of UPF v2 PPs (#1006)

  abussy

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  b5bac0e

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• [Fortran API] add default initializers and make member variables private (#1005)

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  fstein93

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Commits on Jul 15, 2024

• Add timers for Hubbard symmetrization (#1008)

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  simonpintarelli

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  toxa81

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Commits on Jun 6, 2024

• [fix] LDA+U+V (#1000)

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  toxa81

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  Mathieu Taillefumier

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  c871046

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• [enhancement] rework algorithms to search for enu in muffin-tins (#1001)

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  toxa81

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Commits on May 31, 2024

• [enhancement] LAPW related tweaks (#986)

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  toxa81

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Commits on May 30, 2024

• [python] updates to Python interface (#976)

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  simonpintarelli

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Commits on May 29, 2024

• remove pika binding (#998)

  RMeli

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  66a5290

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Commits on May 27, 2024

• [fix] count spin index starting from 0 (#999)

  toxa81

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