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CITATION.cff
LICENSE
README.md
mkdocs.yml
pyproject.toml
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.github/workflows/mirror.yml
.github/workflows/release_pypi.yml
.github/workflows/test_python.yml
docs/CHANGELOG.md
docs/index.md
docs/agents/AGENTS.md
docs/agents/todo.md
docs/api/base_force.md
docs/api/electrode.md
docs/api/nblist.md
docs/api/optimizer.md
docs/api/pme.md
docs/api/qeq.md
docs/api/recip.md
docs/api/spatial.md
docs/api/torch_admp.md
docs/api/utils.md
docs/examples/pme.md
docs/examples/qeq.md
examples/pme/run.py
examples/qeq/qeq.pdb
examples/qeq/qeq.xml
examples/qeq/run.py
scripts/README.md
scripts/pypi_release.sh
scripts/python_test.sh
src/torch_admp/__init__.py
src/torch_admp/_version.py
src/torch_admp/base_force.py
src/torch_admp/env.py
src/torch_admp/nblist.py
src/torch_admp/optimizer.py
src/torch_admp/pme.py
src/torch_admp/qeq.py
src/torch_admp/recip.py
src/torch_admp/spatial.py
src/torch_admp/utils.py
src/torch_admp.egg-info/PKG-INFO
src/torch_admp.egg-info/SOURCES.txt
src/torch_admp.egg-info/dependency_links.txt
src/torch_admp.egg-info/requires.txt
src/torch_admp.egg-info/top_level.txt
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tests/test_autodiff.py
tests/test_base_force.py
tests/test_jit.py
tests/test_nblist.py
tests/test_pme_numerical.py
tests/test_qeq_numerical.py
tests/data/lmp_conp_interface_2d_bias/after_system.data
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tests/deepmd/README.md
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tests/deepmd/pt/utils/__init__.py
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