Skip to content

add aserpc #89

New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Open
PythonFZ wants to merge 4 commits into
base: main
Choose a base branch
from
Open

add aserpc #89

Show file tree
Hide file tree
Changes from all commits
Commits
Show all changes
4 commits
Select commit Hold shift + click to select a range
2a46754
aserpc entry point
PythonFZ Dec 4, 2025
27dc646
reduce supported models
PythonFZ Dec 4, 2025
cf8acff
add aserpc
PythonFZ Dec 4, 2025
57c0f51
Add Python 3.13 to CI workflow matrix
PythonFZ Dec 4, 2025
File filter

Filter by extension

Filter by extension
Conversations
Failed to load comments.
Loading
Jump to
Jump to file
Failed to load files.
Loading
Diff view
Diff view
2 changes: 1 addition & 1 deletion .github/workflows/pytest.yaml
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -14,9 +14,9 @@ jobs:
fail-fast: false
matrix:
python-version:
- "3.13"
- "3.12"
- "3.11"
- "3.10"
os:
- ubuntu-latest

Expand Down
77 changes: 77 additions & 0 deletions mlipx/aserpc.py
View file
Open in desktop
Original file line number Diff line number Diff line change
@@ -0,0 +1,77 @@
"""ASE RPC calculator metadata provider.

This module provides calculator metadata for the aserpc plugin system.
Uses importlib.util.find_spec() for lightweight package detection without
triggering expensive imports (like torch).

Register via entry point in pyproject.toml:
[project.entry-points."aserpc.calculators"]
mlipx = "mlipx.aserpc:get_calculators"
"""

import importlib.util


def _create_orb_calculator(name: str = "orb_v2", device: str = "auto"):
"""Wrapper for ORB models that need pretrained loading."""
from orb_models.forcefield import pretrained
from orb_models.forcefield.calculator import ORBCalculator

method = getattr(pretrained, name)
if device == "auto":
import torch

device = "cuda" if torch.cuda.is_available() else "cpu"
orbff = method(device=device)
return ORBCalculator(orbff, device=device)


def get_calculators() -> dict[str, dict]:
"""Return metadata for available calculators.

Each entry is: {"factory": "module:class", "kwargs": {...}}
or {"factory_fn": callable, "kwargs": {...}} for custom initialization.

Uses importlib.util.find_spec() to check availability without importing.
"""
calcs = {}

# MACE models
if importlib.util.find_spec("mace") is not None:
calcs["mace-mpa-0"] = {
"factory": "mace.calculators:mace_mp",
}

# SevenNet models
if importlib.util.find_spec("sevenn") is not None:
calcs["7net-0"] = {
"factory": "sevenn.sevennet_calculator:SevenNetCalculator",
"kwargs": {"model": "7net-0"},
}
calcs["7net-mf-ompa-mpa"] = {
"factory": "sevenn.sevennet_calculator:SevenNetCalculator",
"kwargs": {"model": "7net-mf-ompa", "modal": "mpa"},
}

# ORB models (custom init)
if importlib.util.find_spec("orb_models") is not None:
calcs["orb-v2"] = {
"factory_fn": _create_orb_calculator,
"kwargs": {"name": "orb_v2"},
}
calcs["orb-v3"] = {
"factory_fn": _create_orb_calculator,
"kwargs": {"name": "orb_v3_conservative_inf_omat"},
}

# CHGNet
if importlib.util.find_spec("chgnet") is not None:
calcs["chgnet"] = {"factory": "chgnet.model:CHGNetCalculator"}

# MatterSim
if importlib.util.find_spec("mattersim") is not None:
calcs["mattersim"] = {
"factory": "mattersim.forcefield:MatterSimCalculator",
}

return calcs
6 changes: 5 additions & 1 deletion pyproject.toml
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -10,7 +10,7 @@ authors = [

readme = "README.md"
license = "MIT"
requires-python = ">=3.10"
requires-python = ">=3.11"
keywords=["data-version-control", "machine-learning", "reproducibility", "collaboration", "machine-learned interatomic potential", "mlip", "mlff"]

dependencies = [
Expand All @@ -26,6 +26,7 @@ dependencies = [
"dvc-s3>=3.2.0",
"mpcontribs-client>=5.10.2",
"pydantic>=2.10.6",
"aserpc>=0.1.1",
]

[dependency-groups]
Expand Down Expand Up @@ -137,3 +138,6 @@ select = ["I", "F", "E", "C", "W"]

[project.entry-points.'zntrack.nodes']
mlipx = 'mlipx.entrypoints:nodes'

[project.entry-points.'aserpc.calculators']
mlipx = 'mlipx.aserpc:get_calculators'
Loading
Loading