rowan-python 0.0.2

Rowan Python Library

Rowan Python Library

The Rowan Python library provides convenient access to the Rowan API from applications written in the Python language.

Documentation

The documentation is available here.

Installation

To install, run pip install rowan-python.

Usage

Rowan can be run in either blocking (wait until job is complete) or non-blocking (don't wait) modes. Both modes require generation of an API key at labs.rowansci.com.

For now, molecules are specified through cctk. Additional ways to specify molecules will be added in the future.

Results are returned as dictionaries in the stjames format.

Blocking

import cctk
import rowan

rowan.api_key = "rowan-sk..."
client = rowan.Client()

# load molecule by name (cctk can also load in a variety of file formats)
molecule = cctk.Molecule.new_from_name("cyclobutane")

# run calculation remotely and return result
result = client.compute(molecule, name="opt cyclobutane", method="b97-3c", tasks=["optimize", "charge"])
print(result)

Non-Blocking

import cctk
import rowan

rowan.api_key = "rowan-sk..."
client = rowan.Client(blocking=False)

# load molecule by name (cctk can also load in a variety of file formats)
molecule = cctk.Molecule.new_from_name("cyclobutane")

# start calculation and return id
calc_id = client.compute(molecule, name="opt cyclobutane", method="b97-3c", tasks=["optimize", "charge"])

# retrieve result (and status)
result = client.get(calc_id)
print(result)

# alternately, cancel queued or running calculation
client.stop(calc_id)

Issues

To report issues, please use the "Issues" tab above.

Corin Wagen, 2023