MineralsCloud / QuantumESPRESSOBase.jl
Provides basic data structures and helpful functions for manipulating structures, generating input files, pre-running error checks, etc.
☆14Updated last month
Related projects ⓘ
Alternatives and complementary repositories for QuantumESPRESSOBase.jl
- A Julia package for fitting the equation of state of solids, and more☆13Updated 5 months ago
- Julia bindings to the libxc library for exchange-correlation functionals☆22Updated 5 months ago
- A Julia wrapper for the spglib C-API☆18Updated 6 months ago
- Libint2 interface to Julia☆13Updated 4 years ago
- Express: a high-level, extensible workflow framework for accelerating ab initio calculations for the materials science community☆25Updated 5 months ago
- Standard input/output package for AtomsBase-compatible structures☆18Updated 2 weeks ago
- A Julian toolkit for solid-state chemical theory.☆31Updated 4 months ago
- Contains methods and types for a variety interatomic potentials.☆27Updated 5 months ago
- A Julian abstract interface for atomistic calculators.☆14Updated 2 months ago
- working with crystal structures☆21Updated 4 months ago
- A mathematical look on density-functional theory and DFTK☆35Updated 3 years ago
- DFT control☆11Updated last year
- Julia Bindings for Atomic Simulation Environment☆34Updated 4 years ago
- Tools for geometric learning☆11Updated 2 months ago
- Tools for crystallographic symmetry analysis☆56Updated 3 weeks ago
- Registry for Molecular Simulation Packages☆11Updated last year
- Atomic Cluster Expansion for Modelling Invariant Atomic Properties☆20Updated last month
- Extended XYZ read/write support for Julia☆13Updated 2 months ago
- ☆34Updated this week
- Fast, hackable molecular integrals☆12Updated last year
- A repository for calculating Molecular Integrals, based on O-ohata method (1966) and Macmurchie-Davidson (1971)☆45Updated last year
- quantum dynamics simulation environment☆30Updated 2 weeks ago
- Material of the seminar "Julia for Materials Modelling"☆30Updated last year
- Learning how to code a package for solving simple Hartree-Fock electronic structure calculations.☆20Updated 4 years ago
- Brillouin zones and paths for dispersion calculations in Julia.☆49Updated 2 months ago
- ☆11Updated 5 months ago
- Exploring the computational power of fermionic quantum systems. Ab initio computation and basis set optimization for electronic structure…☆31Updated 5 months ago
- A Julian abstract interface for atomic structures.☆84Updated last week
- Library that handles atom structures as XYZ files and properties derived from it.☆15Updated 2 months ago
- Package to handle integrals over Gaussian-type atomic orbitals.☆28Updated 5 months ago