Provides basic data structures and helpful functions for manipulating structures, generating input files, pre-running error checks, etc.
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Updated
May 18, 2024 - Julia
Provides basic data structures and helpful functions for manipulating structures, generating input files, pre-running error checks, etc.
A Julia package that provides operations of a database with pseudopotential datasets
A plugin of Express.jl for handling the ab initio software Quantum ESPRESSO
Parses the input/output files of Quantum ESPRESSO to extract data
The command-line interface of Express.jl
This package could handle the interaction with Quantum ESPRESSO software
Format Quantum ESPRESSO input files
Express: a high-level, extensible workflow framework for accelerating ab initio calculations for the materials science community
A Julia wrapper of Quantum ESPRESSO commands with configurations
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