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Pull requests: wavefunction91/GauXC

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Pull requests list

Add spin-summed RKS density setting
#208 opened May 24, 2026 by DCM-Uni-Paderborn Loading…
9
Expose spin-summed RKS density matrix setting
#207 opened May 24, 2026 by DCM-Uni-Paderborn • Draft
2
Support device-specific SKALA OneDFT model lookup
#206 opened May 24, 2026 by DCM-Uni-Paderborn Loading…
Fix Windows build compatibility (MSVC cl.exe and clang-cl)
#201 opened May 7, 2026 by lorisercole Contributor Loading…
3 tasks
Add OrbitalEvaluator and Gaussian cube writer utility
#200 opened Apr 29, 2026 by ConradJohnston Loading…
1
Add PySCF pruning schemes enhancement New feature or request
#198 opened Apr 26, 2026 by awvwgk Collaborator Loading…
@awvwgk
Fix SSF issues on large grids bug Something isn't working
#197 opened Apr 24, 2026 by vmitq Loading…
3
Add PySCF grid levels to AtomicGridSizeDefault values enhancement New feature or request
#194 opened Apr 15, 2026 by awvwgk Collaborator Loading…
@awvwgk
3
Add raw_weights field to XCTask for pre-partition quadrature weights Skala Related to the Skala exchange-correlation functional
#190 opened Mar 31, 2026 by tvogels Loading…
1
Improve CUDA resource management for MPI jobs cuda CUDA related Issue
#185 opened Mar 13, 2026 by vmitq Loading…
7
Enable seminumerical exact exchange calculation with CUDA cuda CUDA related Issue
#183 opened Mar 13, 2026 by vmitq Loading…
1
21
Fix memory issues in CUDA EXX screening bug Something isn't working cuda CUDA related Issue
#182 opened Mar 13, 2026 by vmitq Loading…
1
8
Update tests to use catch2 v3
#180 opened Feb 12, 2026 by awvwgk Collaborator Loading…
1
2
Add sanity check for number of primitives
#176 opened Feb 6, 2026 by susilehtola Contributor Loading…
3
Add Fortran API enhancement New feature or request Fortran API Related to the Fortran API
#174 opened Jan 28, 2026 by awvwgk Collaborator Loading…
1
@awvwgk
33
Add capability for cmake to fetch libtorch itself if not found Skala Related to the Skala exchange-correlation functional
#173 opened Jan 22, 2026 by kjh-giesbertz Loading…
3 of 5 tasks
@awvwgk
14
Add C++ API documentation documentation Improvements or additions to documentation
#170 opened Jan 16, 2026 by awvwgk Collaborator Loading…
@awvwgk
6
HIP compilation and fixing GGA/MGGA vvars kernels
#135 opened Jul 18, 2024 by ryanstocks00 Loading…
24
Implement NEO-DFT on host
#92 opened Nov 30, 2023 by aodongliu Loading…
23
Add atomic overlap interface + host implementation
#81 opened Oct 25, 2023 by wavefunction91 Owner Loading…
1
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