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DJMol : An open‐source modeling platform for computational chemistry and materials science with a Python interpreter
Author(s) -
G. Prasanna Krishnamohan,
Sunil Rahul,
Gupta Kapil,
Lee SeungCheol
Publication year - 2021
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.26740
Subject(s) - python (programming language) , computer science , interpreter , java , programming language , suite , modular design , software , operating system , source code , computational science , software engineering , history , archaeology
We present a modular and extendable software suite, DJMol, for performing molecular simulations and it is demonstrated with DFTB+, Siesta, Atomic Simulation Environment, and OpenMD codes. It supports many of the standard features of an integrated development environment and consists of a structure builder and viewer, which could be connected with these electronic structure codes along with a set of data analyzers. This program comprises Java and Python modules and its libraries to carry out a different set of modeling tasks in materials science and chemistry. By adopting a Python interpreter into the software, a range of scriptable Python codes, such as Pymatgen can be incorporated into this programmable modeling platform. DJMol, through its common application programming interface (API), supports multiple modeling codes in the backend and several post‐processing tools. It benefits an experienced user by increasing efficiency, while a nonexpert user by easy to use API.