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‎README.md

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@@ -150,6 +150,7 @@ PaddleScience 是一个基于深度学习框架 PaddlePaddle 开发的科学计
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<!-- --8<-- [start:feature] -->
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## ✨特性
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- **支持自动化并行实验调度，一键串/并行启动实验任务([教程](https://paddlescience-docs.readthedocs.io/zh-cn/latest/zh/user_guide/#113))**，提高科研效率。
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- 支持简单几何和复杂 STL 几何的采样与布尔运算。
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- 支持包括 Dirichlet、Neumann、Robin 以及自定义边界条件。
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- 支持物理机理驱动、数据驱动、数理融合三种问题求解方式。涵盖流体、结构、气象等领域 20+ 案例。

‎docs/zh/api/utils/misc.md

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- PrettyOrderedDict
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- Prettydefaultdict
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- RankZeroOnly
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- RankZeroFirst
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- Timer
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- all_gather
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- concat_dict_list

‎jointContribution/mattersim/.gitignore

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# Byte-compiled / optimized / DLL files
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__pycache__/
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*.py[cod]
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*$py.class
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# C extensions
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*.so
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**/*.c
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# Distribution / packaging
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.Python
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build/
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develop-eggs/
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dist/
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downloads/
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eggs/
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.eggs/
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lib/
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lib64/
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parts/
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sdist/
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var/
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wheels/
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share/python-wheels/
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*.egg-info/
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.installed.cfg
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*.egg
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MANIFEST
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# PyInstaller
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# Usually these files are written by a python script from a template
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# before PyInstaller builds the exe, so as to inject date/other infos into it.
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*.manifest
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*.spec
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# Installer logs
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pip-log.txt
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pip-delete-this-directory.txt
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# Unit test / coverage reports
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htmlcov/
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.tox/
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.nox/
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.coverage
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.coverage.*
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.cache
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nosetests.xml
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coverage.xml
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*.cover
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*.py,cover
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.hypothesis/
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.pytest_cache/
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cover/
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# Translations
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*.mo
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*.pot
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# Django stuff:
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*.log
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local_settings.py
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db.sqlite3
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db.sqlite3-journal
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# Flask stuff:
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instance/
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.webassets-cache
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# Scrapy stuff:
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.scrapy
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# Sphinx documentation
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docs/_build/
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# PyBuilder
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.pybuilder/
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target/
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# Jupyter Notebook
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.ipynb_checkpoints
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# IPython
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profile_default/
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ipython_config.py
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# pyenv
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# For a library or package, you might want to ignore these files since the code is
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# intended to run in multiple environments; otherwise, check them in:
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# .python-version
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# pipenv
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# According to pypa/pipenv#598, it is recommended to include Pipfile.lock in version control.
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# However, in case of collaboration, if having platform-specific dependencies or dependencies
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# having no cross-platform support, pipenv may install dependencies that don't work, or not
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# install all needed dependencies.
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#Pipfile.lock
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# poetry
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# Similar to Pipfile.lock, it is generally recommended to include poetry.lock in version control.
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# This is especially recommended for binary packages to ensure reproducibility, and is more
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# commonly ignored for libraries.
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# https://python-poetry.org/docs/basic-usage/#commit-your-poetrylock-file-to-version-control
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#poetry.lock
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# pdm
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# Similar to Pipfile.lock, it is generally recommended to include pdm.lock in version control.
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#pdm.lock
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# pdm stores project-wide configurations in .pdm.toml, but it is recommended to not include it
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# in version control.
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# https://pdm.fming.dev/latest/usage/project/#working-with-version-control
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.pdm.toml
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.pdm-python
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.pdm-build/
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# PEP 582; used by e.g. github.com/David-OConnor/pyflow and github.com/pdm-project/pdm
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__pypackages__/
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# Celery stuff
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celerybeat-schedule
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celerybeat.pid
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# SageMath parsed files
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*.sage.py
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# Environments
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.env
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.venv
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env/
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venv/
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ENV/
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env.bak/
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venv.bak/
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# Spyder project settings
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.spyderproject
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.spyproject
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# Rope project settings
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.ropeproject
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# mkdocs documentation
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/site
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# mypy
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.mypy_cache/
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.dmypy.json
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dmypy.json
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# Pyre type checker
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.pyre/
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# pytype static type analyzer
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.pytype/
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# Cython debug symbols
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cython_debug/
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# PyCharm
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# JetBrains specific template is maintained in a separate JetBrains.gitignore that can
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# be found at https://github.com/github/gitignore/blob/main/Global/JetBrains.gitignore
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# and can be added to the global gitignore or merged into this file. For a more nuclear
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# option (not recommended) you can uncomment the following to ignore the entire idea folder.
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#.idea/

‎jointContribution/mattersim/CITATION.cff

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cff-version: 1.2.0
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message: "If you use this repository, please cite the following work."
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title: "MatterSim: A Deep Learning Atomistic Model Across Elements, Temperatures and Pressures"
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date-released: 2024-05
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repository-code: "https://github.com/microsoft/mattersim/"
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arxiv: "https://arxiv.org/abs/2405.04967"
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doi: "10.48550/arXiv.2405.04967"
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url: "https://microsoft.github.io/mattersim"
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type: software
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keywords:
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- machine learning
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- materials science
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- machine learning force field
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- computational materials science
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- foundation models
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- ai4science
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- ai4materials
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version: 1.0.0 # replace with the version you use
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authors:
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- family-names: "Yang"
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given-names: "Han"
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- family-names: "Hu"
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given-names: "Chenxi"
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- family-names: "Zhou"
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given-names: "Yichi"
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- family-names: "Liu"
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given-names: "Xixian"
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- family-names: "Shi"
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given-names: "Yu"
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- family-names: "Li"
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given-names: "Jielan"
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- family-names: "Li"
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given-names: "Guanzhi"
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- family-names: "Chen"
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given-names: "Zekun"
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- family-names: "Chen"
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given-names: "Shuizhou"
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- family-names: "Zeni"
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given-names: "Claudio"
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- family-names: "Horton"
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given-names: "Matthew"
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- family-names: "Pinsler"
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given-names: "Robert"
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- family-names: "Fowler"
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given-names: "Andrew"
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- family-names: "Zügner"
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given-names: "Daniel"
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- family-names: "Xie"
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given-names: "Tian"
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- family-names: "Smith"
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given-names: "Jake"
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- family-names: "Sun"
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given-names: "Lixin"
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- family-names: "Wang"
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given-names: "Qian"
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- family-names: "Kong"
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given-names: "Lingyu"
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- family-names: "Liu"
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given-names: "Chang"
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- family-names: "Hao"
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given-names: "Hongxia"
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- family-names: "Lu"
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given-names: "Ziheng"

‎jointContribution/mattersim/CODE_OF_CONDUCT.md

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# Microsoft Open Source Code of Conduct
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This project has adopted the [Microsoft Open Source Code of Conduct](https://opensource.microsoft.com/codeofconduct/).
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Resources:
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- [Microsoft Open Source Code of Conduct](https://opensource.microsoft.com/codeofconduct/)
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- [Microsoft Code of Conduct FAQ](https://opensource.microsoft.com/codeofconduct/faq/)
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- Contact [[email protected]](mailto:[email protected]) with questions or concerns
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- Employees can reach out at [aka.ms/opensource/moderation-support](https://aka.ms/opensource/moderation-support)

‎jointContribution/mattersim/CONTRIBUTING.md

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# Contributing
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This project welcomes contributions and suggestions.
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Most contributions require you to agree to a Contributor License Agreement (CLA) declaring that you have the right to,
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and actually do, grant us the rights to use your contribution.
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For details, visit [https://cla.microsoft.com](https://cla.microsoft.com).
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When you submit a pull request, a CLA-bot will automatically determine whether you need
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to provide a CLA and decorate the PR appropriately (e.g., label, comment).
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Simply follow the instructions provided by the bot.
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You will only need to do this once across all repositories using our CLA.
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This project has adopted the [Microsoft Open Source Code of Conduct](https://opensource.microsoft.com/codeofconduct/).
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For more information see the [Code of Conduct FAQ](https://opensource.microsoft.com/codeofconduct/faq/)
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or contact [[email protected]](mailto:[email protected]) with any additional questions or comments.

‎jointContribution/mattersim/LICENSE.txt

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Copyright (c) Microsoft Corporation.
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MIT License
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Permission is hereby granted, free of charge, to any person obtaining a copy
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of this software and associated documentation files (the "Software"), to deal
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in the Software without restriction, including without limitation the rights
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to use, copy, modify, merge, publish, distribute, sublicense, and/or sell
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copies of the Software, and to permit persons to whom the Software is
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furnished to do so, subject to the following conditions:
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The above copyright notice and this permission notice shall be included in all
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copies or substantial portions of the Software.
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THE SOFTWARE IS PROVIDED *AS IS*, WITHOUT WARRANTY OF ANY KIND, EXPRESS OR
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IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,
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FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE
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AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER
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LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM,
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OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE
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SOFTWARE.

‎jointContribution/mattersim/MANIFEST.in

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# Documentation files
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include CITATION.cff
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include CODE_OF_CONDUCT.md
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include CONTRIBUTING.md
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include LICENSE.txt
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include MODEL_CARD.md
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include README.md
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include SECURITY.md
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# Configuration files
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include MANIFEST.in
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include environment.yaml
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include pyproject.toml
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include setup.py
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# Source code
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include src
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# Exclude directories
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exclude docs
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exclude pretrained_models/*.pth
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exclude tests

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