ExchCXX v1.0

What's Changed

• [cmake] export build-tree targets by @evaleev in #2
• Revert "[cmake] export build-tree targets" by @wavefunction91 in #4
• Add CI by @wavefunction91 in #5
• Update FetchContent to grab Catch2 with tag v2.13.2 by @wavefunction91 in #7
• misc cmake fixes for libxc by @evaleev in #9
• standalone functional enum + standard kernel/functional conv to/fro string by @evaleev in #10
• Test functional_map and kernel_map by @samslattery in #11
• Various CMake Fixes by @wavefunction91 in #12
• Update Perf Port PR with master by @wavefunction91 in #13
• Bugfix - Add missing header guard by @wavefunction91 in #15
• Fix CI by @wavefunction91 in #17
• [CMAKE] Add compile flag checks by @wavefunction91 in #18
• added revPBE_X kernel (libxc-only) by @evaleev in #16
• [CXX] Make XCFunction ctors explicit to avoid ambiguous overloads by @wavefunction91 in #19
• [WIP] Performance Portability by @wavefunction91 in #1
• [CI] Point Subproject test to pulled revision by @wavefunction91 in #20
• Sycl cleanup by @abagusetty in #21
• Fix Github Actions CI pipeline by @wavefunction91 in #24
• Generate XCKernel from LibXC string by @dmejiar in #23
• Updates for new LibXC ctors by @wavefunction91 in #25
• Remove gen_funcidx interface by @keceli in #28
• Add Libxc 7+ Compatibility by @wavefunction91 in #29
• Libxc should be cited with ExchCXX. by @susilehtola in #31
• Fix the issue for CPU builds by @abagusetty in #33
• [BUGFIX] Fix MGGA Libxc wrapper for GPU by @wavefunction91 in #36
• Flesh out MGGA interfaces by @wavefunction91 in #37
• Add Builtin LDA Electron-Proton Correlation Functionals by @aodongliu in #38
• HIP compilation by @ryanstocks00 in #39
• Add option to disable Libxc backend upon request by @wavefunction91 in #40
• Add M06-2X and PKZB Implementations by @wavefunction91 in #41
• [cmake] use shallow clone for FetchContent'ing libxc by @evaleev in #42
• Release 1.0 by @wavefunction91 in #43

New Contributors

• @evaleev made their first contribution in #2
• @wavefunction91 made their first contribution in #4
• @samslattery made their first contribution in #11
• @abagusetty made their first contribution in #21
• @dmejiar made their first contribution in #23
• @keceli made their first contribution in #28
• @susilehtola made their first contribution in #31
• @aodongliu made their first contribution in #38
• @ryanstocks00 made their first contribution in #39
• @JiashuLiang made their first contribution in #43

Full Changelog: v0.1.0...v1.0.0

Initial Release

This is the initial beta release of the ExchCXX library. Contains LDA and GGA wrapper bindings for the Libxc library as well as initial support for the evaluation of a limited number of XC functions on NVIDIA GPUs through the CUDA programming language. See README.md for more details of the current state of functionality.