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 >= 3.10
• ASE >= 3.23.0
• NumPy, SciPy and Matplotlib (installed with ASE)

Codes which can be interfaced with (all optional):

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

License:

This package is distributed under the MIT License.

Setup:

Install ASE, then install the package via pip:

pip install ase
pip install esteem

or, for the latest development version, clone this repository and install it in editable mode:

git clone https://github.com/nickhine/esteem.git
cd esteem
pip install -e .

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, to run the Solutes task with the PBE0 ground-state settings from examples/cate_dft.py:

python cate_dft.py solutes cate_dft gs_PBE0

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.

Full documentation is at https://esteem.readthedocs.io/en/latest/