Application to test calculation of core holes in FHI-aims
Project description
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 theFHIaims/
top level directory can be at any writeable location in your filesystem asdeltaSCF-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.
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