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Feature: ABACUS light-weight ASE plugin implementation (#6950)
* Feature: abacus light-weight ase plugin * preparing the examples of MD and MTD * feat: 添加ABACUS v3.9.0.x版本支持并完善测试 fix(io): 移除legacyio.py中已弃用的read_istate函数 test: 添加xtest.sh测试脚本和测试文件 ci: 配置GitHub Actions工作流实现自动化测试 docs: 更新示例脚本包括DOS计算、约束MD、MTD和常规MD refactor(core): 清理未完成的restart测试代码 style: 统一文件格式和代码风格 * test: 注释掉测试中删除eig_occ.txt的代码 * test(abacuslite): 添加从running_log读取电子求解器类型和能带的测试 添加测试用例验证从running_log文件中正确读取电子求解器类型和能带信息。同时包含对轨迹、力和应力读取功能的测试。 * test: 更新测试用例以使用新的MD_dump示例文件 修改测试文件路径和预期值以匹配新的测试数据文件nspin4-gamma-mddump，该文件包含2帧数据而非原来的11帧，且alat_in_angstrom值不同 * test(abacuslite): 修复测试方法命名并添加缺失的测试断言 修复测试方法命名错误，将read_*改为test_read_*以正确执行测试 添加对轨迹、力和应力读取功能的详细测试断言 更新应力测试以匹配实际单位转换逻辑 * test(abacuslite): 为TestLatestIO添加原子和k点类型检查 添加对读取结果中原子和k点类型的断言检查，确保返回的Atoms对象及其计算器属性类型正确 * fix(io): 修正测试脚本和IO模块中的问题 - 在xtest.sh中添加set -e以确保错误时退出 - 修复generalio.py中的类型提示和路径处理 - 更新legacyio.py以支持非共线磁矩读取 - 添加新的测试文件并更新测试用例 - 修正KPT文件读写逻辑 * feat(tests): 添加新的测试脚本和更新现有测试 refactor(core): 重构核心测试用例，使用临时目录并简化测试逻辑 feat(ksampling): 添加k路径生成功能，集成seekpath库 docs(examples): 更新带结构示例，引用seekpath并简化代码 * Fix the workflow configuration * ci(workflow): configure, build and install ABACUS * ci(workflow): change the image name * ci(workflow): create soft link from abacus_2p to abacus * update or delete the reference values * fix the integration test case of band * recover the calculation of scf integration test * add indent for the check on bandstructure.json file * Explicitly restrict the possible type of esolver_type to ksdft * fix the inconsistency of atom order between ase and abacus * remove the neb example temporarily * recover the neb.py example * Move files to the interfaces/ASE_interface directory --------- Co-authored-by: Mohan Chen <mohanchen@pku.edu.cn>
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‎.github/workflows/ase_plugin_test.yml‎

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name: Atomic Simulation Environment (ASE) Plugin Test
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on:
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pull_request:
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jobs:
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test:
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name: abacuslite
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runs-on: ubuntu-latest
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container:
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image: ghcr.io/deepmodeling/abacus-gnu
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steps:
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- name: Checkout code
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uses: actions/checkout@v4
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- name: Set up Miniconda
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uses: conda-incubator/setup-miniconda@v3
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with:
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miniconda-version: 'latest'
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activate-environment: abacuslite
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python-version: '3.10'
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- name: Install dependencies
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shell: bash -l {0}
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run: |
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conda install -y pip
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pip install numpy scipy matplotlib
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- name: Install abacuslite
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shell: bash -l {0}
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run: |
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cd interfaces/ASE_interface
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pip install .
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- name: Configure & Build ABACUS (GNU)
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run: |
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git config --global --add safe.directory `pwd`
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export LD_LIBRARY_PATH=${GKLIB_ROOT}/lib:${METIS32_ROOT}/lib:${PARMETIS32_ROOT}/lib:${SUPERLU32_DIST_ROOT}/lib:${PEXSI32_ROOT}/lib:${LD_LIBRARY_PATH}
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export PKG_CONFIG_PATH=${GKLIB_ROOT}/lib/pkgconfig:${METIS32_ROOT}/lib/pkgconfig:${PARMETIS32_ROOT}/lib/pkgconfig:${SUPERLU32_DIST_ROOT}/lib/pkgconfig:${PEXSI32_ROOT}/lib/pkgconfig:${PKG_CONFIG_PATH}
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export CPATH=${GKLIB_ROOT}/include:${METIS32_ROOT}/include:${PARMETIS32_ROOT}/include:${SUPERLU32_DIST_ROOT}/include:${PEXSI32_ROOT}/include:${CPATH}
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export CMAKE_PREFIX_PATH=${PEXSI32_ROOT}:${SUPERLU_DIST32_ROOT}:${PARMETIS32_ROOT}:${METIS32_ROOT}:${GKLIB_ROOT}:${CMAKE_PREFIX_PATH}
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rm -rf build
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cmake -B build
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cmake --build build -j2
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- name: Install and Soft Link ABACUS
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run: |
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cmake --install build
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if [ -f /usr/local/bin/abacus_2p ]; then
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ln -sf /usr/local/bin/abacus_2p /usr/local/bin/abacus
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fi
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- name: Run unit tests
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shell: bash -l {0}
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run: |
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cd interfaces/ASE_interface/abacuslite
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chmod +x xtest.sh
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./xtest.sh
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- name: Run integration tests
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shell: bash -l {0}
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run: |
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cd interfaces/ASE_interface/tests
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chmod +x xtest.sh
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./xtest.sh

‎interfaces/ASE_interface/README‎

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‎interfaces/ASE_interface/README.md‎

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# abacuslite
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## Introduction
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abacuslite is a lightweight plugin for ABACUS (Atomic-orbital Based Ab-initio Computation at UStc), implementing the ASE (Atomic Simulation Environment) calculator interface.
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### Key Features
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- **Lightweight Design**: Implemented as a plugin, no need to modify ASE core code
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- **Version Compatibility**: No longer restricted to specific ASE versions, works with most ASE versions
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- **ASE Integration**: Uses ASE as the running platform, making ABACUS a callable calculator within it
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- **Function Support**: Currently only supports SCF (Self-Consistent Field) functionality, returning energy, forces, stress, etc.
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## Installation
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Installation is very simple, just execute the following command in the project root directory:
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```bash
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pip install .
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```
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## Usage Examples
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Please refer to the example scripts in the `examples` folder. Recommended learning path:
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1. **scf.py** - Basic SCF calculation example
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2. **relax.py** - Atomic position relaxation calculation
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3. **cellrelax.py** - Cell parameter relaxation calculation
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4. **bandstructure.py** - Band structure calculation
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5. **dos.py** - Density of states calculation
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6. **md.py** - Molecular dynamics simulation
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7. **constraintmd.py** - Constrained molecular dynamics simulation
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8. **metadynamics.py** - Metadynamics simulation
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More usage examples will be provided in future versions.
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## Authors
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- Yuyang Ji
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- Zhenxiong Shen
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- Yike Huang
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- Zhaoqing Liu
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## Acknowledgments
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Thanks to the ABACUS development team for their support and contributions.
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## License
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[Fill in according to the actual project license]
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## Contact
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If you have any questions or suggestions, please contact us through:
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- GitHub: [deepmodeling/abacus-develop](https://github.com/deepmodeling/abacus-develop)

‎interfaces/ASE_interface/abacuslite/__init__.py‎

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'''
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interfaces to Atomic-orbital Based Ab-initio Computation at UStc (ABACUS),
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for more information about this DFT calculator,
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please refer to the Github official repository:
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https://github.com/deepmodeling/abacus-develop
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and online-manual:
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https://abacus.deepmodeling.com/en/latest/index.html
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For a more complete ABACUS pre-/post-processing workflow package,
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please refer to the ABACUSTest package:
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https://github.com/pxlxingliang/abacus-test
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'''
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from .core import *

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