An async wrapper for ASE
Project description
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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