refactor: 源码迁至 engines/src/,删除旧的 engines/{c,cpp,fortran}/
- 删除 engines/{c,cpp,fortran}/ 目录(源码和 Makefile 已移至 src/)
- engines/src/{c,cpp,fortran}/: 清理 main.*/bak 等无用文件
- Makefile 改为直接编译 DLL 到 engines/release/
- .gitignore: 更新路径指向 engines/src/*/build/
- engine_dll.py: 更新注释中的编译命令路径
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@@ -12,9 +12,11 @@ Python ctypes 包装器:加载 C/C++/Fortran 动态链接库并调用 run_dyna
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# arrays: dict with keys x, y, z, vx, vy, vz shape=(n_frames, n_atoms)
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DLL 编译(C 版本):
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Windows: gcc -O3 -shared -o engines/c/build/dynamics_c.dll engines/c/dynamics_lib.c -lm
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Linux: gcc -O3 -shared -fPIC -o engines/c/build/dynamics_c.so engines/c/dynamics_lib.c -lm
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macOS: gcc -O3 -dynamiclib -o engines/c/build/dynamics_c.dylib engines/c/dynamics_lib.c -lm
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Windows: gcc -O3 -shared -o engines/release/dynamics_c.dll engines/src/c/dynamics_lib.c -lm
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Linux: gcc -O3 -shared -fPIC -o engines/release/dynamics_c.so engines/src/c/dynamics_lib.c -lm
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macOS: gcc -O3 -dynamiclib -o engines/release/dynamics_c.dylib engines/src/c/dynamics_lib.c -lm
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或用 make dll 一键编译:
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cd engines/src/c && make dll
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"""
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import ctypes
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