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modified: CMakeLists.txt

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modified:   INSTALL.md
	modified:   README.md
	modified:   build_release_zip.py
	modified:   compute.py
	new file:   doc/index.html
	modified:   dynamics.py
	modified:   engines/c/main.c
	modified:   engines/cpp/main.cpp
	modified:   engines/fortran/main.f90
	modified:   examples/case01/input/coord.txt
	renamed:    examples/case01/input/parameters.yaml -> examples/case01/input/input.txt
	modified:   examples/case01/run_dynamics.py
	new file:   examples/case02/input/bond.txt
	new file:   examples/case02/input/connection.txt
	new file:   examples/case02/input/coord.txt
	new file:   examples/case02/input/input.txt
	new file:   examples/case02/run_dynamics.py
This commit is contained in:
Ying-Li Niu
2026-05-20 16:03:59 +08:00
parent 45513fe334
commit 5de80d4f7e
18 changed files with 3058 additions and 233 deletions
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examples/case01/run_dynamics.py
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@@ -18,7 +18,7 @@ CASE_DIR = Path(__file__).resolve().parent
DYNAMICS_PATH = Path("..") / ".." / "dynamics.py"
INPUT_DIR = Path("input")
OUTPUT_DIR = Path("output")
CONFIG_FILE = INPUT_DIR / "parameters.yaml"
CONFIG_FILE = INPUT_DIR / "input.txt"
def load_dynamics_module(module_path: Path):