ChemCloud python client. Scalable compute, easy to learn, fast to code.
Project description
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
, andAtomicResult
models used throughout the package come directly from QCElemental. They are included inchemcloud.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.
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