* get template parameter * add small size template mode * add small config template * success run template docking * add large medium extra_large template * fix missing template parameter * fix template parameter error * adjust ExtraLarge template parameter * update Version number to 1.1.0 * success run template mode docking * Add GPU model support policy * feat: remove template code * create issue templates (#18) * create issue templates * Create CONTRIBUTING.md * refactor of unidock_tools (#19) * unidock tools 2 * unidock and mcdock runner * fix unidock pipeline runner * fix mcdock * main entry * fix savedir name * feat:pdb2pdbqt and ligprep module * build:use toml * fix toml * fix: package data * fix: toml package data * (feat):Update time measurement in vina.h * refactor unidock tools cicd workflow (#25) * refactor:ut by module * rm old ut * refactor:use pytest syntex for ut * fix:ut * fix static type * fix static type 2 * fix static type 3 * build:base env dockerfile * feat:add application e2e tests * fix:e2e tests * fix:app test read score * fix:app test * build:update unidocktools ci * test:update tools ci trigger condition * build:fix tool yaml * build:fix ci yaml variable * build:fix build ninja dep * build:fix ninja dep * test: ut unidock input change to 1iep * test: skip ad4 test * build:change push image condition * feat(unidock):add energy_range arg * build:downgrade docker login action * build:reupdate docker login action * build:dockerhub token * build:add checkout * build:change docker login action version * build:change docker login action version 2 * build:docker login action 3 * build:docker build job * build image workflow trigger after push * style:pyright check * build:fix toml pyright setting --------- Co-authored-by: Yuan Yannan <xmyyn@126.com> * rename dockerfile name * Update unidock/CMakeLists.txt * Feature:Refactor docking process and remove unnecessary code * Found a situation where the program hang without printf * Create dependabot.yml * Add instructions to build a docker image for unidock * format cdpkit dockerfile * use CDPKit from release * set default cuda version * Bump actions/setup-python from 3 to 5 Bumps [actions/setup-python](https://github.com/actions/setup-python) from 3 to 5. - [Release notes](https://github.com/actions/setup-python/releases) - [Commits](actions/setup-python@v3...v5) --- updated-dependencies: - dependency-name: actions/setup-python dependency-type: direct:production update-type: version-update:semver-major ... Signed-off-by: dependabot[bot] <support@github.com> * Bump docker/build-push-action from 2 to 5 Bumps [docker/build-push-action](https://github.com/docker/build-push-action) from 2 to 5. - [Release notes](https://github.com/docker/build-push-action/releases) - [Commits](docker/build-push-action@v2...v5) --- updated-dependencies: - dependency-name: docker/build-push-action dependency-type: direct:production update-type: version-update:semver-major ... Signed-off-by: dependabot[bot] <support@github.com> * Bump docker/login-action from 1 to 3 Bumps [docker/login-action](https://github.com/docker/login-action) from 1 to 3. - [Release notes](https://github.com/docker/login-action/releases) - [Commits](docker/login-action@v1...v3) --- updated-dependencies: - dependency-name: docker/login-action dependency-type: direct:production update-type: version-update:semver-major ... Signed-off-by: dependabot[bot] <support@github.com> * Bump actions/checkout from 2 to 4 Bumps [actions/checkout](https://github.com/actions/checkout) from 2 to 4. - [Release notes](https://github.com/actions/checkout/releases) - [Changelog](https://github.com/actions/checkout/blob/main/CHANGELOG.md) - [Commits](actions/checkout@v2...v4) --- updated-dependencies: - dependency-name: actions/checkout dependency-type: direct:production update-type: version-update:semver-major ... Signed-off-by: dependabot[bot] <support@github.com> * build:unidock_tools image base on unidock image * flatten folder structure * Update CUDA device synchronization and CUDA architectures * Remove cudaMalloc output * Delete test data files * Update MAX_NUM_OF_RIGID and MAX_NUM_OF_ATOMS constants * Update MAX_NUM_OF_ATOMS_ constant values * Update CI workflows and add benchmark (#32) * Refactor Docker image building workflow * remove outdated actions * add benchmark workflow * download test dataset * fix requirements * upload test result in benchmark * build:fix bm test vs result * fix missing path for python scripts --------- Co-authored-by: Yuan Yannan <xmyyn@126.com> * update issue template for bug report (#34) * fix:tool dockerfile * Set `wget --quiet` in Dockerfile * Update MAX_NUM_OF_LIG_TORSION and MAX_NUM_OF_ATOMS constants * Update MAX_NUM_OF_ATOMS_ constant values * Update kernel.h * doc: update unidock_tools README (#42) * doc:tool readme 1 * update unidocktools readme * update readme --------- Co-authored-by: Yuan Yannan <xmyyn@126.com> * Update Readme Files (#41) * Update readme files * Update README.md * Unify the spelling * Prompt source code access * Update deepmodeling badge * re-organize paragraphs * Remove unidock-tools subtitles --------- Co-authored-by: Yuan Yannan <xmyyn@126.com> * doc:update unidock new bm test result images (#43) * Add unit test case (#40) * Add Catch2 unit test * Fix unit test * Add git support in Dockerfile * Add git in CI basic packages * Fix file path in parse_pdqt_test.cpp * Update CMakeLists.txt to link unit_tests with lib and cuda --------- Signed-off-by: dependabot[bot] <support@github.com> Co-authored-by: ysy <ysyecust@gmail.com> Co-authored-by: dp-yuanyn <139571209+dp-yuanyn@users.noreply.github.com> Co-authored-by: Yuan Yannan <xmyyn@126.com> Co-authored-by: YANG SHAOYI <34128364+ysyecust@users.noreply.github.com> Co-authored-by: dependabot[bot] <49699333+dependabot[bot]@users.noreply.github.com>

Sources not included in release source downloads #40

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