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add nequip support #304

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add nequip support #304

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ceb1a66
add nequip
alinelena Aug 21, 2024
64033a2
add nequip raw
alinelena Sep 4, 2024
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2 changes: 1 addition & 1 deletion janus_core/helpers/janus_types.py
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Original file line number Diff line number Diff line change
Expand Up @@ -138,7 +138,7 @@ class CorrelationKwargs(TypedDict, total=True):

# Janus specific
Architectures = Literal[
"mace", "mace_mp", "mace_off", "m3gnet", "chgnet", "alignn", "sevennet"
"mace", "mace_mp", "mace_off", "m3gnet", "chgnet", "alignn", "sevennet", "nequip"
]
Devices = Literal["cpu", "cuda", "mps", "xpu"]
Ensembles = Literal["nph", "npt", "nve", "nvt", "nvt-nh"]
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9 changes: 9 additions & 0 deletions janus_core/helpers/mlip_calculators.py
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Expand Up @@ -217,6 +217,15 @@ def choose_calculator(
kwargs.setdefault("sevennet_config", None)
calculator = SevenNetCalculator(model=model, device=device, **kwargs)

elif arch == "nequip":
from nequip.ase import NequIPCalculator

model = model_path if model_path else ""

calculator = NequIPCalculator.from_deployed_model(
model_path=model, device=device, **kwargs
)

else:
raise ValueError(
f"Unrecognized {arch=}. Suported architectures "
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2 changes: 2 additions & 0 deletions pyproject.toml
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Expand Up @@ -48,13 +48,15 @@ sevenn = { version = "0.9.3", optional = true }
torchdata = {version = "0.7.1", optional = true} # Pin due to dgl issue
torch_geometric = { version = "^2.5.3", optional = true }
ruff = "^0.5.7"
nequip = {version = "^0.6.1", optional = true }
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Suggested change
nequip = {version = "^0.6.1", optional = true }
nequip = {version = "0.6.1", optional = true }

Probably best to pin like the other MLIPs to avoid API/dependency breaking changes?


[tool.poetry.extras]
all = ["alignn", "chgnet", "matgl", "dgl", "torchdata", "sevenn", "torch_geometric"]
alignn = ["alignn"]
chgnet = ["chgnet"]
m3gnet = ["matgl", "dgl", "torchdata"]
sevennet = ["sevenn", "torch_geometric"]
nequip = ["nequip"]

[tool.poetry.group.dev.dependencies]
coverage = {extras = ["toml"], version = "^7.4.1"}
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