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Pull requests: wavefunction91/GauXC

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Pull requests list

Add PySCF grid levels to AtomicGridSizeDefault values
#194 opened Apr 15, 2026 by awvwgk Collaborator Loading…
@awvwgk
1
Fix Fortran compile error: Remove unnecessary parameter from binding
#193 opened Apr 13, 2026 by franzpoeschel Loading…
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
#185 opened Mar 13, 2026 by vmitq Loading…
7
Enable seminumerical exact exchange calculation with CUDA
#183 opened Mar 13, 2026 by vmitq Loading…
1
11
Fix memory issues in CUDA EXX screening
#182 opened Mar 13, 2026 by vmitq Loading…
1
7
Update tests to use catch2 v3
#180 opened Feb 12, 2026 by awvwgk Collaborator Loading…
1
1
Add sanity check for number of primitives
#176 opened Feb 6, 2026 by susilehtola Contributor Loading…
2
Fetch dependencies as tarballs and verify checksums
#175 opened Jan 29, 2026 by awvwgk Collaborator Loading…
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
18
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
Basic C API for GauXC C API Related to the C API enhancement New feature or request
#172 opened Jan 19, 2026 by awvwgk Collaborator Loading…
14 tasks done
1
@awvwgk
77
Add C++ API documentation documentation Improvements or additions to documentation
#170 opened Jan 16, 2026 by awvwgk Collaborator Loading…
@awvwgk
5
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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