/tools/iodata
iodata
theochem/iodata
summary
IOData is a Python library that facilitates the input and output of quantum chemistry file formats, enabling users to generate input files for various computational chemistry applications. It serves as a valuable tool for researchers working in molecular simulations and related fields.
description
Python library for reading, writing, and converting computational chemistry file formats and generating input files.
topics
quantum-chemistryquantum-chemistry-programsquantum-chemistry-packagescomputational-chemistrycomputational-biologycomputational-physicsfile-format-converterdata-parsingjson-schematheoretical-chemistrymolecular-mechanicsmolecular-dynamicsmolecular-simulationinput-outputfile-formatsfile-format-librarymolecular-dynamics-simulationfile-conversionfile-convertermolecular-electronic-structure
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