diff --git a/.python-version b/.python-version new file mode 100644 index 0000000..24ee5b1 --- /dev/null +++ b/.python-version @@ -0,0 +1 @@ +3.13 diff --git a/pyproject.toml b/pyproject.toml new file mode 100644 index 0000000..6d4ed5f --- /dev/null +++ b/pyproject.toml @@ -0,0 +1,21 @@ +[project] +name = "parallelization-benchmarks" +version = "0.1.0" +description = "Add your description here" +readme = "README.md" +authors = [ + { name = "Egor Marin", email = "me@marinegor.dev" } +] +requires-python = ">=3.13" +dependencies = [ + "mdanalysis[analysis,parallel]==2.10.0", +] + +[build-system] +requires = ["uv_build>=0.8.15,<0.9.0"] +build-backend = "uv_build" + +[dependency-groups] +k8s = [ + "dask-kubernetes>=2025.7.0", +] diff --git a/src/parallelization_benchmarks/__init__.py b/src/parallelization_benchmarks/__init__.py new file mode 100644 index 0000000..cb229e7 --- /dev/null +++ b/src/parallelization_benchmarks/__init__.py @@ -0,0 +1,2 @@ +def hello() -> str: + return "Hello from parallelization-benchmarks!" diff --git a/src/parallelization_benchmarks/k8s.py b/src/parallelization_benchmarks/k8s.py new file mode 100644 index 0000000..a59d3f8 --- /dev/null +++ b/src/parallelization_benchmarks/k8s.py @@ -0,0 +1,77 @@ +import MDAnalysis as mda +from dask.distributed import Client, get_client +from MDAnalysis.analysis.backends import BackendBase +from MDAnalysis.analysis.dssp import DSSP +from dask_kubernetes.operator import KubeCluster +from dataclasses import dataclass +from dask.delayed import delayed + +from typing import NamedTuple, Literal + + +class Resources(NamedTuple): + memory: str + cpu: str + + def as_dict(self): + return {'memory': self.memory, 'cpu': self.cpu} + +@dataclass(frozen=True) +class Config: + """ + Example: + -------- + + ```python + config = { + "name": "dask-cluster-2", + "image": "", + "n_workers": 7, + "resources":{"requests": {"memory": "2Gi", "cpu": "800m"}, + "limits": {"memory": "4Gi", "cpu": "1"}} + } + ``` + """ + + name: str + image: str + n_workers: int + resources: dict[Literal['requests', 'limits'], Resources] + + def as_dict(self): + resources = {k:v.as_dict() for k, v in self.resources.items()} + return {'name': self.name, 'image': self.image, 'n_workers': self.n_workers, 'resources': resources} + + +def start_cluster(config: Config) -> KubeCluster: + return KubeCluster(**config.as_dict()) + +def get_client_for(cluster: KubeCluster) -> Client: + return Client(cluster) + + +class DistributedBackend(BackendBase): + def __init__(self, n_workers): + super().__init__(n_workers) + + def assign_client(self, client): + self.client = client + + def apply(self, func, computations): + return self.client.compute([delayed(func)(c) for c in computations], sync=True) + + +if __name__ == '__main__': + u = mda.Universe("YiiP_lipids.gro.gz", "YiiP_lipids.xtc") + backend = DistributedBackend(n_workers=5) + config = ... + cluster = start_cluster(config) + client = get_client(cluster) + backend.assign_client(client) + + # 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