An object-oriented scripting interface to a legacy electronic structure code

By S. R. Bahn, K. Jacobsen. Comput. Sci. Eng., 2002

1,256 citations recorded by the source corpus.

The authors have created an object-oriented scripting interface to a mature density functional theory code. The interface gives users a high-level, flexible handle on the code without rewriting the underlying number-crunching code. The authors also discuss the design issues and advantages of homogeneous interfaces.

Subfields: Electrical and Electronic Engineering, Materials Chemistry, Physical and Theoretical Chemistry

View Paper: https://www.semanticscholar.org/paper/18c9bb7a92692131046ed99ab2e14960f742da19

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In Electrical and Electronic Engineering

In Materials Chemistry

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Citations in the corpus

Atomate: A high-level interface to generate, execute, and analyze computational materials science workflows (2017, methodology): “Such efforts include commercial offerings such as Medea [9], Materials Studio [10], and GoVasp (now part of Medea) and academic codes such as AiiDA [11], MAST [12], qmpy/OQMD [13], ASE [14], AFLOW [15], the Harvard Clean Energy Project [16], iochem-bd [17], Quixote [18], and our own previous efforts”
Reproducibility in density functional theory calculations of solids (2016, background): “ASE scripts (46) for several of the codes are available online (48).”
The atomic simulation environment-a Python library for working with atoms. (2017, methodology): “Inspired by these ideas, the first version of ASE [6] was developed around the turn of the century to wrap the DACAPO DFT code [7] at the Center of Atomic-scale Materials Physics at the Technical University of Denmark.”
Nonlinear gradient denoising: Finding accurate extrema from inaccurate functional derivatives (2015, methodology): “≈ − Our code was implemented in Python built on the NumPy [31] and SciPy [32] packages together with the Atomistic Simulation Environment (ASE) [33] and Scikit-learn [34].”
Solving the scalability issue in quantum-based refinement: Q|R#1. (2017, methodology): “Q|R also interfaces to the ASE package (Bahn & Jacobsen, 2002) that contains wrappers to many modern quantum-chemical packages.”