MineralsCloud/QuantumESPRESSOBase.jl

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QuantumESPRESSOBase Documentation Build Status Others QuantumESPRESSOBase.jl declares basic data types and methods for manipulating crystal structures, generating input files for Quantum ESPRESSO, error checking before running, etc. It is written purely in the language Julia. Please cite this package as: Q. Zhang, C. Gu, J. Zhuang et al., express: extensible, high-level workflows for swifter ab initio materials modeling, Computer Physics Communications, 108515, doi: https://doi.org/10.1016/j.cpc.2022.108515. The...