Atomic Simulation Interface (ASI)

Atomic Simulation Interface (ASI): application programming interface for electronic structure codes - Published in JOSS (2023)

https://gitlab.com/pvst/asi

Repository

Atomic Simulations Interface

https://gitlab.com/pvst/asi/blob/main/

# Atomic Simulation Interface (ASI) API

The Atomic Simulation Interface (ASI) is a native C-style API that
includes functions for the export and import of data structures that are
used in electronic structure calculations and for classical molecular
dynamics simulations. ASI aims to be a uniform, generic and efficient
interface for connecting various computational chemistry and materials
science codes in multiscale simulation workflows, such as QM/MM, QM/ML,
QM/QM. ASI specifies functions, data types and calling conventions for
export and import of density matrices, overlap and Hamiltonian matrices,
electrostatic potentials, atomic coordinates, charges, total energy and
forces.

[Full ASI API documentation](https://pvst.gitlab.io/asi).

## ASI API specification

The ASI API is specified as a C header file
[asi.h](https://pvst.gitlab.io/asi/asi_8h.html). Codes using ASI API
must provide a linkable library with definitions of functions matching
[asi.h](https://pvst.gitlab.io/asi/asi_8h.html). Depending on particular
usage of the implementations, some functions can be omitted or
implemented as stubs, if they are not going to used. To use the Python
ASI wrapper it is necessary to have all functions from
[asi.h]{.title-ref} defined, but of course stub definitions can be used.

[Doxygen-generated ASI API
specification](https://pvst.gitlab.io/asi/asi_8h.html).

## Implementations

-   [DFTB+](https://dftbplus.org/): [in separate
    branch](https://github.com/PavelStishenko/dftbplus/tree/ASI_v1.3).
    Milestone release: `24.2`. ASI API is provided by a separate library
    that should be linked with the DFTB+ library.
-   [FHI-aims](https://fhi-aims.org/): in the main branch.

## Supported platforms

### FHI-aims

The ASI API implementation in FHI-aims is routinely tested on Linux
machines with the following compilers and libraries:

-   Linux, GNU 7.5.0, Intel MKL 2021.4, and Intel MPICH 3.2.1.
-   Linux, Intel compilers, Intel MKL 2021.4, and Intel MPICH 3.2.1.
-   Debian Stable, GNU 9.3, OpenBLAS 0.3, and OpenMPI 4.1

### DFTB+

Although the DFTB+ works on both Linux and MacOS machines, the ASI API
implementation is not tested for MacOS and build scripts are Linux-only.

The well-tested configurations are:

-   Debian Stable with GCC 9.3 and OpenMPI 4.1
-   Fedora 34 with GCC 11.3 and OpenMPI 4.1
-   Debian Testing with GCC 12.2 and OpenMPI 4.1

## Python wrapper

ASI-enabled codes can be used in Python scripts via the `asi4py` wrapper
of the ASI API.

To install asi4py use `pip`

    pip install asi4py

See [asi4py reference in
documentation](https://pvst.gitlab.io/asi/reference.html).

# Usage example

See tests and their
[descriptions](https://pvst.gitlab.io/asi/testing.html#tests-descriptions)
in the documentation for various usage scenarios.

## A simple asi4py example

``` python
::include{file=tests/python/example.py}
```

JOSS Publication

Atomic Simulation Interface (ASI): application programming interface for electronic structure codes

Published

May 17, 2023

DOI

10.21105/joss.05186

Volume 8, Issue 85, Page 5186

Authors

Pavel V. Stishenko
Cardiff Catalysis Institute, School of Chemistry, Cardiff University, Cardiff, United Kingdom

Thomas W. Keal
Scientific Computing Department, STFC Daresbury Laboratory, Keckwick Lane, Daresbury, Warrington WA4 4AD, United Kingdom

Scott M. Woodley
Department of Chemistry, Kathleen Lonsdale Materials Chemistry, University College London, London, United Kingdom

Volker Blum
Thomas Lord Department of Mechanical Engineering and Materials Science, Duke University, Durham, North Carolina 27708, United States

Benjamin Hourahine
SUPA, Department of Physics, University of Strathclyde, John Anderson Building, 107 Rottenrow, Glasgow G4 0NG, United Kingdom

Reinhard J. Maurer
Department of Chemistry, University of Warwick, Coventry, CV4 7AL, United Kingdom, Department of Physics, University of Warwick, Coventry, CV4 7AL, United Kingdom

Andrew J. Logsdail
Cardiff Catalysis Institute, School of Chemistry, Cardiff University, Cardiff, United Kingdom

Editor

Rachel Kurchin

Tags

Python DFT

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