NWChem Available Versions:
version 7.2.3 / version 7.2.2
Available Versions:
version 7.2.3 / version 7.2.2
NWChem is a powerful computational chemistry software developed by the Environmental Molecular Sciences Laboratory (EMSL) at Pacific Northwest National Laboratory (PNNL). It provides a wide array of quantum mechanical methods, including density functional theory (DFT), Hartree-Fock, and advanced post-Hartree-Fock approaches, making it an essential tool for molecular and materials systems simulations at high levels of accuracy. NWChem is designed to perform large-scale simulations on modern high-performance computing architectures, allowing researchers to explore complex chemical phenomena in both isolated molecules and extended materials.
Give it a Go: Try NWChem on the Cloud with Inductiva!
This code example shows how to run a NWChem simulation on a c3d-standard-180 Google Cloud machine using our API. To try it out, simply paste the code into your Python environment.
For more details on the simulator’s features and configurations, visit the official NWChem documentation.
"""NWChem example."""
import inductiva
# Allocate Google cloud machine
cloud_machine = inductiva.resources.MachineGroup( \
provider="GCP",
machine_type="c3d-standard-180")
# Initialize the Simulator
nwchem = inductiva.simulators.NWChem()
# Run simulation with config files in the input directory
task = nwchem.run( \
input_dir="/path/to/my/nwchem/files",
sim_config_filename="my_config_file.nw",
on=cloud_machine)
# Wait for the simulation to finish and download the results
task.wait()
cloud_machine.terminate()
task.download_outputs()
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