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
Contributors
susilehtola, keceli, and 8 other contributors