All pull requests

Pull requests

• fxc contraction: GKS (noncollinear) for LDA

  #232·susilehtola opened Sep 19, 2026·

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• fxc contraction: Laplacian-dependent meta-GGAs (RKS and UKS)

  #231·susilehtola opened Sep 19, 2026·

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• XC nuclear Hessian: basis, moving-grid and partition-weight classes

  #230·susilehtola opened Sep 19, 2026·

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• Implement UKS nuclear gradients for Laplacian-dependent meta-GGAs

  #229·susilehtola opened Sep 15, 2026·

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• Fix per-atom error in the Laplacian meta-GGA nuclear gradient

  #228·susilehtola opened Sep 15, 2026·

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  1

• Fixes issue 225 by explicit symmetrization of density matrices

  bug
  #226·susilehtola opened Sep 15, 2026·

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  1

  5

• [SYCL] Support for SYCL port in parity with CUDA

  sycl
  #224·abagusetty opened Sep 5, 2026·

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• Align CUDA sources with C++17

  cuda
  #223·JensWehner opened Aug 29, 2026·

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  2

• Fix OneDFT gradient task ordering and MPI distribution

  #222·DCM-Uni-Paderborn opened Aug 21, 2026·

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  1

• Restore HIP feature parity with CUDA; make hipify.sh maintainable

  #221·susilehtola opened Aug 15, 2026·

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  12

• Add missing default return values in some helper functions

  #220·franzpoeschel opened Aug 10, 2026·

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• Make cube non-finite formatting match macOS snprintf

  #219·wavefunction91 with CopilotAI opened Aug 7, 2026·

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  1

  

• Fix CUTLASS local work driver setup

  #213·awvwgk opened Jun 8, 2026·

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  3

  

• Add implementation for NLC functionals (VV10)

  cudanew-functionality
  #210·awvwgk opened May 30, 2026·

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  1

  3

  

• Add PySCF pruning schemes

  enhancement
  #198·awvwgk opened Apr 26, 2026·

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• Fix SSF issues on large grids

  bug
  #197·vmitq opened Apr 24, 2026·

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  3

• Add raw_weights field to XCTask for pre-partition quadrature weights

  Skala
  #190·tvogels opened Mar 31, 2026·

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  1

• Improve CUDA resource management for MPI jobs

  cuda
  #185·vmitq opened Mar 13, 2026·

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  7

• Enable seminumerical exact exchange calculation with CUDA

  cuda
  #183·vmitq opened Mar 13, 2026·

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  1

  21

• Fix memory issues in CUDA EXX screening

  bugcuda
  #182·vmitq opened Mar 13, 2026·

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  1

  8

• Update tests to use catch2 v3

  #180·awvwgk opened Feb 12, 2026·

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  1

  2

• Add sanity check for number of primitives

  #176·susilehtola opened Feb 6, 2026·

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  3

• Add Fortran API

  enhancementFortran API
  #174·awvwgk opened Jan 28, 2026·

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  1

  33

  

• Add capability for cmake to fetch libtorch itself if not found

  Skala
  #173·kjh-giesbertz opened Jan 22, 2026·

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  14

  

• Add C++ API documentation

  documentation
  #170·awvwgk opened Jan 16, 2026·

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  6