Metadata-Version: 2.4
Name: embasi
Version: 0.1.0
Summary: A generalised workflow for QM/QM Embedding
Author-email: Gabriel Bramley <BramleyG@cardiff.ac.uk>
License: MIT License
        
        Copyright (c) 2024 Gabriel A. Bramley
        
        Permission is hereby granted, free of charge, to any person obtaining a copy
        of this software and associated documentation files (the "Software"), to deal
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        The above copyright notice and this permission notice shall be included in all
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        THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR
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Project-URL: Homepage, https://github.com/logsdail/EmbASI
Project-URL: Issues, https://github.com/logsdail/EmbASI/issues
Classifier: Programming Language :: Python :: 3
Classifier: License :: OSI Approved :: MIT License
Classifier: Operating System :: OS Independent
Requires-Python: >=3.9
Description-Content-Type: text/markdown
License-File: LICENSE
Requires-Dist: ase==3.24.0
Requires-Dist: asi4py>=1.4.1
Dynamic: license-file

# EmbASI

EmbASI is a python-based wrapper for QM/QM embedding simulations using the ASI (Atomic Simulation Interface). The wrapper handles communication between QM code library calls through C-based callbacks, and imports/exports relevant matices such as density matrices and hamiltonians required for embedding schemes such as Projection-Based Embedding (PbE). Atomic information is communicated through Atomic Simulation Environment (ASE) atoms objects.

# Supported QM Pakage(s)

- FHI-aims

# Requires

- Python >=3.8
- ASE <=2.3.1
- asi4py (Bespoke version currently)
- Shared-object library for relevant QM driver
