# Exact known-good versions for reproducible development and CI runs.
#
# pyproject.toml intentionally publishes compatible *ranges* so this library can
# be installed next to whatever ASE / NNP versions a user already has. This file
# pins the combination that is actually tested:
#
#     pip install -e ".[dev]" -c constraints.txt
#     pip install -e ".[dev,all]" -c constraints.txt   # for `pytest -m slow`
#
# Bump a pin here only together with a real test run of the affected backend.

ase==3.28.0
pyyaml==6.0.3
sevenn==0.13.0
chgnet==0.4.2
mattersim==1.2.5
nequip==0.18.0
fairchem-core==2.20.0
torch-dftd==0.5.3

# MACE lives in a separate virtual environment (it pins e3nn==0.4.4 against the
# others' e3nn>=0.5), so this pin never applies to the main one — a constraint
# on a package that is not being installed does nothing. It records the version
# the MACE backend was tested against:
#
#     python -m venv .venv-mace
#     .venv-mace/bin/pip install -e ".[mace,dev]" -c constraints.txt
mace-torch==0.3.16
