chemcloud 0.6.0

ChemCloud python client. Scalable compute, easy to learn, fast to code.

chemcloud - A Python Client for ChemCloud

chemcloud is a python client that makes performing computational chemistry calculations easy, fast, and fun. All input and output data structures are based on the QCSchema specification designed by The Molecular Sciences Software Institute. The client provides a simple, yet powerful interface to perform computational chemistry calculation using nothing but modern python and an internet connection. Compute is generously provided free of charge by the ChemCloud project.

Check out the documentation.

Requirements

• Python 3.6+
• chemcloud stands on the shoulders of giants. It internally depends upon QCElemental, httpx, and toml.
• The AtomicInput, Molecule, Model, and AtomicResult models used throughout the package come directly from QCElemental. They are included in chemcloud.models for your convenience.

Installation

pip install chemcloud

Example

The Absolute Minimum

• Create a ChemCloud account at https://chemcloud.mtzlab.com/signup.
• Instantiate a client
• Configure client (only required the very first time you use CCClient)

>>> from chemcloud import CCClient

>>> client = CCClient()
>>> client.configure() # only run the very first time you use CCClient
# See supported compute engines
>>> client.supported_engines
['psi4', 'terachem_fe', ...]
# Test connection to ChemCloud
>>> client.hello_world("Colton")
'Welcome to ChemCloud, Colton'

• Create a Molecule
• More details about the Molecule object can be found here and here.
• Molecules can be created from pubchem, local files, or using pure python.

>>> from chemcloud.models import Molecule
>>> water = Molecule.from_data("pubchem:water")

• Specify your compute job using an AtomicInput object
• More details about the AtomicInput object can be found here.

>>> from chemcloud.models import AtomicInput
>>> atomic_input = AtomicInput(molecule=water, model={"method": "B3LYP", "basis": "6-31g"}, driver="energy")

• Submit a computation, specify a target quantum chemistry engine, and get back an AtomicResult

>>> future_result = client.compute(atomic_input, engine="terachem_fe")
>>> future_result.status
'STARTED'

# Get result
>>> result = future_result.get()
# Successful computation
>>> result.success
True
>>> result
AtomicResult(driver='energy', model={'method': 'B3LYP', 'basis': '6-31g'}, molecule_hash='b6ec4fa')
>>> result.return_result
-76.38545794119997

# Failed computation
>>> result.success
False
# View result
>>> result
FailedOperation(error=ComputeError(error_type='input_error', error_message='QCEngine Input Error: Traceback (most recent call last):...'))
>>> from pprint import pprint
>>> pprint(result.error.error_message)

• Putting it all together

>>> from chemcloud import CCClient
>>> from chemcloud.models import AtomicInput, Molecule

>>> client = CCClient()
>>> water = Molecule.from_data("pubchem:water")
>>> atomic_input = AtomicInput(molecule=water, model={"method": "B3LYP", "basis": "6-31g"}, driver="energy")
>>> future_result = client.compute(atomic_input, engine="terachem_fe")
>>> result = future_result.get()
>>> result
AtomicResult(driver='energy', model={'method': 'B3LYP', 'basis': '6-31g'}, molecule_hash='b6ec4fa')
>>> result.return_result
-76.38545794119997

Licence

This project is licensed under the terms of the MIT license.