Releases · wavefunction91/GauXC

What's Changed

CUDA Integrator by @wavefunction91 in #2
Continuous Integration by @wavefunction91 in #6
Added Initial README.md by @wavefunction91 in #7
Make XC Integrators Propagate State by @wavefunction91 in #9
[HOST] Added option to disable Host integrator by @wavefunction91 in #11
[MPI] Added option to disable MPI by @wavefunction91 in #12
Update gauxc-gau2grid.cmake by @evaleev in #15
defaulted XCIntegrator default ctor by @evaleev in #16
Default to ExchCXX Builtin Backend by @wavefunction91 in #23
[CXX] Add Timing Capabilities by @wavefunction91 in #22
Adds optimization from proxy application by @dmclark17 in #19
Update FetchContent to grab Catch2 with tag v2.13.2 by @wavefunction91 in #27
Adds pack/inc optimization by @dmclark17 in #21
Optimizes weights kernel by @dmclark17 in #30
[CMAKE] Make GauXC CMake installable by @wavefunction91 in #14
[CMAKE] Bump ExchCXX + IntegratorXX versions by @wavefunction91 in #34
Bump IntegratorXX version by @wavefunction91 in #37
GPU Collision Detection for Task Creation by @dmclark17 in #35
Multi-GPU communication using NCCL by @dmclark17 in #39
Fix compilation with PGI/NVCHPC compilers by @wavefunction91 in #42
Major Update from GauXC-devel by @wavefunction91 in #47
Update Documentation by @wavefunction91 in #48
Update gauxc-dep-versions.cmake by @ajaypanyala in #49
always use preferred linalg-modules by @ajaypanyala in #50
Update README with updated citations by @wavefunction91 in #55
Initial Implementation of UKS in GauXC by @elambros in #59
Add major contributors list by @wavefunction91 in #68
Update Dependencies by @wavefunction91 in #69
Fix GPU Build and Reenable Dummy CUDA in CI by @wavefunction91 in #70
Make HDF5 Enablement Less Strict by @wavefunction91 in #71
Libxc should be cited alongside GauXC by @susilehtola in #72
Fix UKS Input by @wavefunction91 in #78
Unify RKS and UKS Implementations by @wavefunction91 in #80
Add ability to handle ILP64 BLAS by @wavefunction91 in #83
Make sure C is enabled on discovery by @wavefunction91 in #82
Fix spin scaling factors in the GPU code by @wavefunction91 in #87
Update mGGA implementation to new API and add unrestricted case by @dmejiar in #84
GKS by @elambros in #86
Update README contributors by @wavefunction91 in #90
[BugFix] Fix high-AM CPU sn-K by @wavefunction91 in #98
Handle external gau2grid by @wavefunction91 in #95
Fix CMake Variable Naming by @wavefunction91 in #103
Remove automatic ShellPair computation in LoadBalancer by @wavefunction91 in #108
Make CPU Integrator Lock Free by @wavefunction91 in #112
Update copyright year to 2024 by @wavefunction91 in #113
Default GAUXC_HAS_XYZ variables by @wavefunction91 in #114
Add GPU Capability as exported property by @davpoolechem in #101
Improve standalone_driver compatibility with X/Y/Z densities by @mikovtun in #105
Add GAUXC_HAS_DEVICE exported property by @davpoolechem in #117
Add GAUXC_HAS_HDF5 to exported properties list by @davpoolechem in #118
Reduce Static Memory Consumption for ShellPair by @wavefunction91 in #99
[BUGFIX] Ensure exception propagation in shellbatched code path by @wavefunction91 in #119
Semi-automatic collocation code generation on device by @mikovtun in #120
Add GPU MGGA XC Integrator by @wavefunction91 in #111
Make CUTLASS a build-only dependency by @wavefunction91 in #124
install nccl module file by @ajaypanyala in #125
Add Runtime Environment Query Functions by @wavefunction91 in #126
Refactor ShellBatched Integrators by @wavefunction91 in #127
cutlass requires cuda CC >= 8.0 by @ajaypanyala in #130
Spellcheck Error Messages by @mikovtun in #129
Bump actions/checkout Version by @wavefunction91 in #131
EXC Only Interface by @wavefunction91 in #121
[CMake][CUDA] static libs by @ajaypanyala in #132
add missing #include <cstdint> to shell_pair.hpp by @evaleev in #136
Device UKS/GKS Implementation by @mikovtun in #91
guard against gnu extension by @JorgeG94 in #137
find openmp only when enabled by @ajaypanyala in #138
add missing std:: to shell_pair.hpp by @JonathonMisiewicz in #143
Fix suggested references by @susilehtola in #144
Fixes Molecule Ctors by @ryanmrichard in #145
Add reference for relativistic integrals by @susilehtola in #148
Fixes the BasisSet class's ctor (and warnings) by @ryanmrichard in #147
Release 1.0 by @wavefunction91 in #151

No results found