ase-grain's Introduction

ASE-Grain

An async wrapper for ASE, adapting the calculators into Grain-compatible jobs.

Supported calculators

Gaussian
Psi4
ORCA
Quantum Espresso

Quickstart

pip install ase-grain

Want to try out the tasklets without running a Grain mission? Easy:

from ase_grain import gautask, psi4task

from grain.subproc import subprocess_pool_scope
from grain import GVAR
from grain.resource import Node

import trio

async def main():
    async with subprocess_pool_scope(): # only needed for Psi4
        GVAR.res = Node(N=[0,1,2,3],M=1) # 4 processors, 1 GB memory
        e, f = await psi4task("test", "b3lyp/6-31++g(d,p)", 
        #e, f = await gautask("test", "b3lyp/6-31++g(d,p)",
            (0, 1),
            [[-4.546300, 0.811495, -1.302550],
             [-3.783370, 1.116810, -1.871810],
             [-3.418490, 0.344640, -2.321040]],
            [1, 8, 1], # a water molecule
        )
        print(e)
        print(f)

trio.run(main)

This also demonstrates that you can use ASE-Grain outside a Grain scheduler, more specifically, in any Trio-based async environment with Grain's context variables (GVAR).

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