Installation

Requirements

A shared-object library for a supported QM driver (FHI-aims)
asi4py >= 1.3.0
ASE <= 2.22.1

Embasi Installation

Installation from PyPI

EmbASI may be installed from the PyPI respository, which will automatically download the source code, install the required packages, and install EmbASI in the target used for pip installation:

$ pip install --upgrade embasi

Installation from Source

The source code for EmbASI may be downloaded from the github repository on a local machine, and pip installation executed in the top directory of the EmbASI package:

$ git clone git@github.com:logsdail/EmbASI.git
$ cd embasi
$ pip install .

QM Driver Installation

FHI-aims

Warning

FHI-aims is a software package licensed by MS1P for academic and commercial settings. If you do not hold a FHI-aims license, please refer to the licensing page for further information and instructions on acquiring a licence.

Download the development version of FHI-aims from the supported Gitlab repository:

$ git clone git@aims-git.rz-berlin.mpg.de:aims/FHIaims.git

Instructions for compiling FHI-aims may be found in either the FHI-aims manual, with additional architecture/compiler specific instructions at aims-club. No modifications to the installation of FHI-aims are required except for a CMake directive to install a shared object library as opposed to a standard executible (which is a requirement of ASI in general). This is achieved by adding the following line to the initial_cmake.cache file:

set(BUILD_SHARED_LIBS ON CACHE BOOL "" FORCE)