Explicit Solvent Toolkit for Electronic Excitations of Molecules
Project description
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.
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