v1.1 #77
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v1.1 #77
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* create issue templates * Create CONTRIBUTING.md
* 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
* 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 <[email protected]>
rename dockerfile name
Add GPU model support policy
[Feature] Add template mode for docking calculation
* Refactor Docker image building workflow * remove outdated actions * add benchmark workflow * download test dataset * fix requirements * upload test result in benchmark * build:fix bm test vs result * fix missing path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 <[email protected]>
Update MAX_NUM_OF_ATOMS_ constant values
fix:tool dockerfile
Update MAX_NUM_OF_LIG_TORSION and MAX_NUM_OF_ATOMS constants
…ck-Dev into feature/template_mode
Feature/template mode
* doc:tool readme 1 * update unidocktools readme * update readme --------- Co-authored-by: Yuan Yannan <[email protected]>
* 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 <[email protected]>
* 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
zhengh96
approved these changes
Feb 29, 2024
dp-yuanyn
approved these changes
Feb 29, 2024
ysyecust
approved these changes
Feb 29, 2024
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This PR merges multiple new features and improvements from DP Tech private repo. Mainly includes: