Metadata-Version: 2.1
Name: ase-grain
Version: 0.1.2
Summary: An async wrapper for ASE
Home-page: https://github.com/Contextualist/ase-grain
Author: Harry Zhang
Author-email: zhanghar@iu.edu
License: UNKNOWN
Description: # ASE-Grain
        
        [![Docs](https://img.shields.io/badge/docs-read%20now-blue.svg)](https://ase-grain.readthedocs.io)
        [![PyPI version](https://img.shields.io/pypi/v/ase-grain.svg)](https://pypi.org/project/ase-grain)
        
        An async wrapper for [ASE](https://gitlab.com/ase/ase), adapting the calculators into Grain-compatible jobs.
        
        ### Supported calculators
        
        * Gaussian
        * Psi4
        * ORCA
        * Quantum Espresso
        
        ### Quickstart
        
        ```Bash
        pip install ase-grain
        ```
        
        Want to try out the tasklets without running a Grain mission? Easy:
        
        ```Python
        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`).
        
Platform: UNKNOWN
Classifier: Development Status :: 2 - Pre-Alpha
Classifier: Programming Language :: Python :: 3 :: Only
Classifier: Programming Language :: Python :: 3.6
Classifier: Framework :: Trio
Classifier: Framework :: AsyncIO
Classifier: Intended Audience :: Science/Research
Classifier: Topic :: Scientific/Engineering
Requires-Python: >=3.6
Description-Content-Type: text/markdown
