deltascf-aims 1.0.0a5

Application to test calculation of core holes in FHI-aims

deltaSCF-aims

An application to test the development of core level spectroscopy simulation methods in FHI-aims

Requirements

• python pip
• Access to an FHI-aims binary with the basis sets saved at FHIaims/species_defaults. Note that the FHIaims/ top level directory can be at any writeable location in your filesystem as deltaSCF-aims will ask for the location of this.

Installation

PyPi

This package is available to download on PyPi. To install, simply execute

pip install deltascf-aims

And the binary should be available on your path as deltascf.

Cloning the Repository

Setup of a virtual environment is automated using poetry. Ensure poetry is installed with:

pip install poetry

It is recommended to use pyenv to manage the local python version, however this is not essential. If this is desired, then simply install and set the local python version. You should also tell poetry the environment you wish to use to create a virtual environment. For example:

pyenv install 3.11.1
pyenv local 3.11.1
poetry env use 3.11

Then install the virtual environment:

poetry install

Then either enter the poetry virtual environment with poetry shell, and use deltaSCF-aims, as described below, or prefix commands to deltaSCF-aims with poetry run.

Usage

It is necessary to have a compiled FHI-aims binary. The location needs to be specified and is then saved by the application. If you wish to change the binary name/location, simply invoke the app with the -b option.

The click library has been used to parse command line arguments. To view all the options, run deltascf with the help flag:

deltascf --help

More extensible documentation of usage will be provided at a later date.