1.1.0

What's Changed

Features

• v1.1 by @ysyecust @dp-yuanyn @zhengh96 @caic99 in #77
  • Templatize compute kernels
  • Update docs, CI/CD pipeline, and Dockerfiles
• unidock_tools support PDB-format protein file, support ligand file without hydrogen and 3D conf by @YNYuan in #19
• Hypnopump/rough edges by @hypnopump in #22
• sync torsion tree update from nashtools by @Hong-Rui in #43
• Warp parallel by @lucifer1004 in #56
• CUDA stream optimisation by @envidian in #63
• Feature/hbond by @ysyecust in #64
• [GPU setting] device id by @envidian in #71
• [paired_batch_size] Write score by @envidian in #72
• Update MAX_NUM_OF_RIGID_ values in SmallConfig, MediumConfig, and Lar… by @ysyecust in #78

Bug Fixes

• Fix warning by @ysyecust in #17
• remove obsolete debug info by @caic99 in #16
• Fix typo in logging by @lucifer1004 in #36
• Style/formatcode by @ysyecust in #46
• fix ligand_index option bug by @UR-Free in #48
• Minor fix for logical AND by @prabindh in #49

Docs

• Update docs for boost version requirement by @caic99 in #18
• Update FAQ in README.md for uni-dock by @caic99 in #38
• docs: update installing instructions by @caic99 in #47
• Update README.md by @baixiaokuang in #52
• Docs: Add Uni-Dock logo by @caic99 in #68

CI/CD

• cicd trigger in main by @YNYuan in #26
• unidock_tools ci by @YNYuan in #24
• fix ut by @dp-yuanyn in #66

New Contributors

• @ysyecust made their first contribution in #17
• @caic99 made their first contribution in #16
• @YNYuan made their first contribution in #19
• @UR-Free made their first contribution in #20
• @hypnopump made their first contribution in #22
• @lucifer1004 made their first contribution in #36
• @prabindh made their first contribution in #49
• @baixiaokuang made their first contribution in #52
• @envidian made their first contribution in #63
• @dp-yuanyn made their first contribution in #66

Full Changelog: https://github.com/dptech-corp/Uni-Dock/commits/1.1.0