CITATION.cff
LICENSE
MANIFEST.in
README.md
pyproject.toml
requirements.txt
setup.py
iann/__init__.py
iann/agent/AGENTS.md
iann/agent/__init__.py
iann/agent/cli.py
iann/agent/commands.py
iann/agent/install.py
iann/agent/logparse.py
iann/agent/mcp_server.py
iann/agent/skills/iann-export-lammps/SKILL.md
iann/agent/skills/iann-foundation-models/SKILL.md
iann/agent/skills/iann-hpc-submit/SKILL.md
iann/agent/skills/iann-run-checks/SKILL.md
iann/agent/skills/iann-train/SKILL.md
iann/calculators/__init__.py
iann/calculators/calculators.py
iann/data/Jd.pt
iann/data/__init__.py
iann/data/data.py
iann/foundations/__init__.py
iann/foundations/foundation_models.py
iann/foundations/painn_mptrj.pt
iann/foundations/painn_oc.pt
iann/foundations/painn_oc_124.pt
iann/foundations/painn_oc_132.pt
iann/foundations/registry.py
iann/models/__init__.py
iann/models/allegro.py
iann/models/demo.py
iann/models/equiformerV2.py
iann/models/equiformerV3.py
iann/models/fastpot.py
iann/models/mace.py
iann/models/nequip.py
iann/models/painn.py
iann/models/uma.py
iann/plugins/README.md
iann/plugins/__init__.py
iann/plugins/compute_iann_variance.cpp
iann/plugins/compute_iann_variance.h
iann/plugins/converter.py
iann/plugins/example.in
iann/plugins/pair_iann.cpp
iann/plugins/pair_iann.h
iann/plugins/pair_iann_multi_gpu.cpp
iann/plugins/pair_iann_multi_gpu.h
iann/tools/__init__.py
iann/tools/activation.py
iann/tools/gate.py
iann/tools/tools.py
iann/trainer/__init__.py
iann/trainer/trainer.py
pyiann.egg-info/PKG-INFO
pyiann.egg-info/SOURCES.txt
pyiann.egg-info/dependency_links.txt
pyiann.egg-info/entry_points.txt
pyiann.egg-info/requires.txt
pyiann.egg-info/top_level.txt
test/test_all.py