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qha
A Python package for calculating thermodynamic properties under quasi-harmonic approximation, using data from ab-initio calculationsExpress.jl
Express: a high-level, extensible workflow framework for accelerating ab initio calculations for the materials science communitycij
Semiemperical quasiharmonic thermal elasticityQuantumESPRESSOBase.jl
Provides basic data structures and helpful functions for manipulating structures, generating input files, pre-running error checks, etc.EquationsOfStateOfSolids.jl
A Julia package for fitting the equation of state of solids, and morephq
phq: a Fortran code to compute phonon quasiparticle properties and dispersionsqe-demystify
Demystify the undocumented Quantum ESPRESSO input/outputpgm
Calculate thermodynamic properties of matter using phonon gas model (PGM)elastic-stability-conditions
A Python package that can verify the necessary and sufficient elastic stability conditions in various crystal systemsphdg
Thermo phase diagrams with ease.EasyJobs.jl
Create any job from Julia functionsSimpleWorkflows.jl
A simple workflow engine powered by JuliaEPAW
A code for evolutionary optimization of PAW datasets especially for high-pressure applicationsCrystallographyBase.jl
This package contains some basic functionalities of Crystallography.jlMillerIndices.jl
A notation system in crystallography for lattice planes in crystal (Bravais) latticesCrystallography.jl
Provides some crystallography operationsWorkshopFall2022
This repository contains the setup files/resources for the workshop held by our group in Columbia Global Center, Nairobi, and Technical University of Kenya in 2022.QuantumESPRESSOCommands.jl
A Julia wrapper of Quantum ESPRESSO commands with configurationsLinearElasticity.jl
Calculate linear elasticity for some crystalsPseudopotentials.jl
A Julia package that provides operations of a database with pseudopotential datasetsPyQHA.jl
A Julia-Python interface of https://github.com/MineralsCloud/qhaEquationOfStateRecipes.jl
Plotting recipes for equations of stateEquationsOfState.jl
A Julia package for fitting the equations of stateUnifiedPseudopotentialFormat.jl
.github
jlguide
ExpressBase.jl
This package defines some basic types and functions used by the Express.jl package.ExpressCommands.jl
The command-line interface of Express.jlQuantumESPRESSO.jl
This package could handle the interaction with Quantum ESPRESSO softwareQuantumESPRESSOParser.jl
Parses the input/output files of Quantum ESPRESSO to extract dataQuantumESPRESSOFormatter.jl
Format Quantum ESPRESSO input filesCrystallographyCore.jl
This package contains some core functionalities of Crystallography.jlgeothermpy
A Python package that can calculate the isentropic geotherm from thermodynamic propertiesLove Open Source and this site? Check out how you can help us