Releases: seoklab/nurikit
Releases · seoklab/nurikit
v0.1.0.dev5
Full Changelog: v0.1.0.dev4...v0.1.0.dev5
v0.1.0.dev4
Full Changelog: v0.1.0.dev3...v0.1.0.dev4
v0.1.0.dev3
What's Changed
- ci: fix coverage report generation by @jnooree in #70
- ci: upload docs on PR also by @jnooree in #72
- chore(deps): bump pypa/cibuildwheel from 2.12.3 to 2.13.0 by @dependabot in #76
- chore(deps): bump third-party/abseil-cpp from
68be731
to8e45685
by @dependabot in #75 - chore(deps): bump third-party/googletest from
cb455a7
to4580469
by @dependabot in #74 - chore(deps): bump third-party/abseil-cpp from
8e45685
to77ba7ca
by @dependabot in #80 - chore(deps): bump third-party/googletest from
4580469
to06f44bc
by @dependabot in #81 - feat(core): implement molecule class by @jnooree in #73
- fix(python): fix segfaults in 3.9 - 3.11 by @jnooree in #84
- chore(deps): bump third-party/googletest from
06f44bc
to65cfeca
by @dependabot in #85 - chore(deps): bump third-party/abseil-cpp from
77ba7ca
to1feab4f
by @dependabot in #86 - chore(deps): bump third-party/abseil-cpp from
1feab4f
to76548f8
by @dependabot in #91 - chore(deps): bump third-party/googletest from
65cfeca
to9b12f74
by @dependabot in #90 - feat: auto-detection of chemical environment by @jnooree in #92
- chore(deps): bump third-party/googletest from
ec4fed9
tobe03d00
by @dependabot in #97 - chore(deps): bump third-party/abseil-cpp from
474d21b
tob1fb259
by @dependabot in #96 - feat: implement smiles parser by @jnooree in #87
- chore(deps): bump third-party/googletest from
be03d00
to4a1a299
by @dependabot in #101 - chore(deps): bump third-party/abseil-cpp from
b1fb259
to7152f9b
by @dependabot in #100 - ci: enable sanitizers for test build by @jnooree in #102
- chore(deps): bump third-party/abseil-cpp from
7152f9b
to5938263
by @dependabot in #103 - chore(deps): bump third-party/googletest from
4a1a299
tocc36671
by @dependabot in #104 - chore(deps): bump actions/upload-pages-artifact from 1 to 2 by @dependabot in #105
- chore(deps): bump pypa/cibuildwheel from 2.13.1 to 2.14.1 by @dependabot in #106
- chore(deps): bump third-party/abseil-cpp from
5938263
tod74b110
by @dependabot in #107 - chore(deps): bump third-party/googletest from
cc36671
to01e1837
by @dependabot in #108 - feat(fmt/mol2): implement mol2 file parser by @jnooree in #110
- chore(deps): bump third-party/abseil-cpp from
d74b110
toc9c0fd5
by @dependabot in #112 - chore(deps): bump third-party/googletest from
01e1837
toc875c4e
by @dependabot in #111 - ci: test even if actor was dependabot by @jnooree in #118
- chore(deps): bump third-party/abseil-cpp from
c9c0fd5
to70172ad
by @dependabot in #116 - chore(deps): bump third-party/googletest from
c875c4e
to455fcb7
by @dependabot in #115 - feat(core): support subgraph by @jnooree in #113
- feat: support substructure of Molecule by @jnooree in #120
- chore(deps): bump actions/checkout from 3 to 4 by @dependabot in #130
- chore(deps): bump pypa/cibuildwheel from 2.14.1 to 2.16.2 by @dependabot in #142
- chore(deps): bump third-party/googletest from
455fcb7
to2dd1c13
by @dependabot in #140 - chore(deps): bump third-party/abseil-cpp from
70172ad
to99bbd7c
by @dependabot in #144 - fix(core): update conformer size when adding atoms by @jnooree in #145
- ci: use urllib3 < 2.0 to fix python 3.7 build by @jnooree in #147
- chore(deps): bump clang tools to v16 by @jnooree in #148
- ci: run clang-tidy for all files on main branch or if config changes by @jnooree in #149
- ci: run clang tools directly if run on all files by @jnooree in #150
- chore(deps): bump third-party/abseil-cpp from
99bbd7c
toa0b72ad
by @dependabot in #151 - chore(deps): bump third-party/googletest from
2dd1c13
to116b7e5
by @dependabot in #152 - chore(deps): bump actions/setup-node from 3 to 4 by @dependabot in #153
- chore(deps): bump third-party/googletest from
116b7e5
to5b7fd63
by @dependabot in #154 - chore(deps): bump third-party/abseil-cpp from
a0b72ad
to89d2caa
by @dependabot in #155 - chore(deps): bump third-party/abseil-cpp from
89d2caa
to1cb3345
by @dependabot in #156 - chore(deps): bump third-party/googletest from
5b7fd63
tob10fad3
by @dependabot in #157 - feat(core): allow merge other molecule/substructure by @jnooree in #158
- feat(fmt/mol2): read SUBSTRUCTURE section if present by @jnooree in #159
- feat(core): add extra properties to atom/bond/molecule/substructure by @jnooree in #161
- refactor(fmt): rework MoleculeStream and create MoleculeReader by @jnooree in #164
- perf(fmt): reuse buffer if possible by @jnooree in #167
- chore(deps): bump third-party/abseil-cpp from
1cb3345
to483a2d5
by @dependabot in #168 - feat(core): cleanup implementations and refine APIs by @jnooree in #172
- feat(core): support uppercase and lowercase on element lookup by @jnooree in #173
- fix(python): make python logging system robust by @jnooree in #175
- chore(deps): bump third-party/abseil-cpp from
483a2d5
tof393335
by @dependabot in #176 - chore(deps): bump third-party/abseil-cpp from
f393335
to2fca641
by @dependabot in #177 - chore(deps): bump third-party/abseil-cpp from
2fca641
to8028a87
by @dependabot in #178 - chore(deps): bump third-party/googletest from
b10fad3
to76bb2af
by @dependabot in #179 - chore(deps): bump actions/configure-pages from 3 to 4 by @dependabot in #183
- chore(deps): bump actions/setup-python from 4 to 5 by @dependabot in #184
- chore(deps): bump actions/deploy-pages from 2 to 3 by @dependabot in #185
- chore(deps): bump third-party/abseil-cpp from
8028a87
tofad9462
by @dependabot in #181 - chore(deps): bump third-party/googletest from
76bb2af
tob3a9ba2
by @dependabot in #182 - feat: rework TransformIterator to support broader operators by @jnooree in #188
- chore(deps): bump the ci-deps group with 2 updates by @dependabot in #190
- chore(deps): bump third-party/googletest from
b3a9ba2
to530d5c8
by @dependabot in #191 - chore(deps): bump third-party/abseil-cpp from
fad9462
to27478af
by @dependabot in #192 - Revert "chore(deps): bump the ci-deps group with 2 updates" by @jnooree in #193
- chore(deps): bump third-party/abseil-cpp from
27478af
to8184f16
by @dependabot in #195 - chore(deps): bump third-party/googletest from
530d5c8
to96eadf6
by @dependabot in #196 - chore(deps): bump third-party/abseil-cpp from
8184f16
toc680be4
by @dependabot in #208 - chore(deps): bump third-party/googletest from
96eadf6
to4565741
by @dependabot in #207 - feat(algo): support guessing atom/bond properties from geometry by @jnooree in #189
- refactor: use column-major matrix default by @jnooree in #211
- ci: update github actions workflows after upload/download-artifact v4 by @jnooree in #213
- chore(deps): bump the ci-deps group with 1 update by @dependabot in #214
- refactor(core): ...
v0.1.0.dev2
What's Changed
- build: fix version for isolated pip builds by @jnooree in #66
- docs: add status badges by @jnooree in #68
Full Changelog: v0.1.0.dev1...v0.1.0.dev2
v0.1.0.dev1
What's Changed
- chore(deps): bump third-party/abseil-cpp from
3aa3377
to68be731
by @dependabot in #62 - chore(deps): bump third-party/googletest from
bb2941f
tocb455a7
by @dependabot in #61 - chore(deps): bump actions/upload-artifact from 2 to 3 by @dependabot in #63
- chore(deps): bump actions/download-artifact from 2 to 3 by @dependabot in #64
- ci: upload python docs to github pages by @jnooree in #60
Full Changelog: v0.1.0.dev0...v0.1.0.dev1
v0.1.0.dev0
What's Changed
- chore: update clang* config by @jnooree in #15
- chore: setup pre-commit hooks by @jnooree in #16
- build: update CMakeLists.txt by @jnooree in #19
- chore: add vscode config files by @jnooree in #21
- ci: create PR review workflow by @jnooree in #22
- ci: run some actions only on non-draft PRs by @jnooree in #24
- docs: update README.md by @jnooree in #25
- ci: split common and c++-related workflows by @jnooree in #27
- chore: add license headers by @jnooree in #28
- test: add googletest by @jnooree in #29
- docs: create CONTRIBUTING.md by @jnooree in #30
- Update issue templates by @jnooree in #31
- docs: create PR and issue templates by @jnooree in #32
- build(deps): bump third-party/googletest from
a5308bb
to783d00f
by @dependabot in #33 - feat: add graph class by @jnooree in #34
- refactor: move headers into
include/
directory by @jnooree in #36 - chore(deps): bump third-party/googletest from
783d00f
to797b0ad
by @dependabot in #38 - chore(deps): bump third-party/abseil-cpp from
f8bf909
toe9a7eea
by @dependabot in #39 - ci: don't run some reviews for dependabot updates by @jnooree in #41
- feat: add node/edge remove functions to graph by @jnooree in #42
- ci: add workflows for main branch by @jnooree in #44
- feat: use
std::list
for edge list by @jnooree in #48 - chore(deps): bump third-party/googletest from
797b0ad
tobc860af
by @dependabot in #47 - chore(deps): bump third-party/abseil-cpp from
e9a7eea
to419b54d
by @dependabot in #46 - chore(deps): bump third-party/googletest from
bc860af
tobb2941f
by @dependabot in #49 - chore(deps): bump third-party/abseil-cpp from
419b54d
to3aa3377
by @dependabot in #50 - feat(core): gather data for elements by @jnooree in #51
- ci: skip clang tools for dependabot updates by @jnooree in #53
- feat(python): create python interface by @jnooree in #57
- ci: create wheels build workflow by @jnooree in #58
New Contributors
- @jnooree made their first contribution in #15
- @dependabot made their first contribution in #33
Full Changelog: https://github.com/seoklab/nurikit/commits/v0.1.0.dev0