GauXC v1.0

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

New Contributors

• @evaleev made their first contribution in #15
• @dmclark17 made their first contribution in #19
• @ajaypanyala made their first contribution in #49
• @elambros made their first contribution in #59
• @susilehtola made their first contribution in #72
• @dmejiar made their first contribution in #84
• @davpoolechem made their first contribution in #101
• @mikovtun made their first contribution in #105
• @JorgeG94 made their first contribution in #137
• @JonathonMisiewicz made their first contribution in #143
• @ryanmrichard made their first contribution in #145
• @JiashuLiang made their first contribution in #151
• @masonJamesWheeler made their first contribution in #151
• @YingrongChen made their first contribution in #151

Full Changelog: https://github.com/wavefunction91/GauXC/commits/v1.0