qcengine command not found

In this troubleshooting guide we learn how to fix qcengine command not found error message

Introduction

When you run more command in linux terminal / console, you get the following error message

qcengine: command not found

or when using sudo you get the following error message

sudo: qcengine: command not found

In Ubuntu qcengine is provided by python3-qcengine package.

python3-qcengine is:

QCEngine provides a wrapper to ingest and produce QCSchema for a variety of quantum chemistry programs, most notably Psi4, NWchem, RDKit and Mopac.

Other supported (possibly proprietary) packages include DFTD3, MOLPRO, MPD2, OpenMM, Q-Chem, Turbomole, xtb, CFour, GAMESS, Terachem and TorchANI.

To fix this problem, we can install more using the command below.

sudo apt-get -y install python3-qcengine

This command might take some time to finish depending on your machine internet connection.

You can also use apt command to install python3-qcengine.

sudo apt -y install python3-qcengine

Or if you have aptitude installed you can use the following command.

sudo aptitude install python3-qcengine

In this tutorial we learn how to fix qcengine command not found error in Ubuntu / Debian / Kali Linux or Raspbian distribution.