ESTEEM: Explicit Solvent Toolkit for Electronic Excitations in Molecules

Contents of package:

A python package that uses the Atomic Simulation Environment and a range of optional calculators that ASE supports, to perform calculations of excited states of explicitly-solvated solute molecules.

ESTEEM can be used for DFT calculations in the ensemble approach, or to train a Machine Learned Interatomic Potential for Theoretical Spectroscopy.

Dependencies:

• Python 3
• ASE

Codes which can be interfaced with (all optional):

• ORCA (>= 5.0.2)
• NWChem
• AMBER
• LAMMPS
• ONETEP
• PhysNet
• MACE
• AMP
• SpecPyCode
• EZFCF

License:

This package is distributed under the MIT License.

Setup:

Install the package via pip:

pip install esteem

Write a script that imports esteem tasks and wrappers (or adapt something from /examples)

Run the script, specifying the task, seedname and task_target

python my_script.py <task> <seedname> <task_target>

eg

python cate.py solutes cate gs_PBE

The script should invoke the main drivers routine once the tasks are set up.

Some wrappers require only another python package: if this is correctly installed the code should work. Other wrappers require a binary, and in most cases this will need to be specified - see the instructions on each wrapper for more details.