esteem 1.0.1

Explicit Solvent Toolkit for Electronic Excitations of Molecules

ESTEEM: Explicit Solvent Toolkit for Electronic Excitations in Molecules

Contents of package:

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

Dependencies:

• Python 3
• ASE (tested on 3.19.0)

Codes which can be interfaced with (all optional):

• NWChem >=6.6 (tested on 6.6, 6.8, 7.0)
• ORCA >= 5.0.2
• AMBER (tested on AmberTools 16.0 and 20.0)
• LAMMPS
• ONETEP (tested on 5.3.x and 6.0)
• 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_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.