Releases: wavefunction91/GauXC
Releases · wavefunction91/GauXC
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
Cis 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_XYZvariables 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
ShellPairby @wavefunction91 in #99 - [BUGFIX] Ensure exception propagation in
shellbatchedcode 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/checkoutVersion by @wavefunction91 in #131 - EXC Only Interface by @wavefunction91 in #121
- [CMake][CUDA] static libs by @ajaypanyala in #132
- add missing
#include <cstdint>toshell_pair.hppby @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::toshell_pair.hppby @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