west-code-development / WestLinks
WEST code
☆26Updated 2 months ago
Alternatives and similar repositories for West
Users that are interested in West are comparing it to the libraries listed below
Sorting:
- Crawford's Quantum Chemistry Exercises by Python approach☆32Updated 3 years ago
- Pythonic electronic structure theory.☆21Updated this week
- Correlation consistent Gaussian basis sets for solids☆23Updated 4 months ago
- Unfolding the band structure of a supercell obtained with VASP☆25Updated 2 years ago
- Symbolic manipulation of operator strings for quantum chemistry☆21Updated 2 years ago
- Notes on Electronic Structure Theory (CHEM532)☆25Updated 8 months ago
- pyscf-forge is a staging ground for code that may be suitable for pyscf-core☆41Updated last week
- SPMS table of pseudopotentials☆19Updated 2 years ago
- Lecture materials for: Ab initio methods in solid state physics.☆22Updated 10 months ago
- A self-adaptive spin-constraining scheme based on cDFT, operating as an extension to VASP☆32Updated 11 months ago
- ☆22Updated 2 years ago
- python workflow for GW-BSE calculation☆30Updated 2 years ago
- Natural Bond Orbital algorithm to handle systems characterized by periodic symmetry☆21Updated 3 years ago
- n2v: Density-to-potential Inversion Suite☆23Updated 3 years ago
- Basic programs for generating Slater-Koster files for the DFTB-method☆26Updated 8 months ago
- Python tools for Quantum ESPRESSO☆35Updated 2 weeks ago
- PRinceton Orbital-Free Electronic Structure Software☆30Updated 5 years ago
- ☆11Updated 8 months ago
- Compressive sensing lattice dynamics☆31Updated 8 months ago
- Set of codes to extract force constants from force-displacements data, calculate phonon dispersion (FOCEX) and thermal transport properti…☆18Updated 3 months ago
- ☆21Updated 10 months ago
- An Educational Hartree-Fock Code in Python: Transparent Implementation of Gaussian-Type Integrals, SCF Procedures, and Geometry Optimizat…☆35Updated last month
- software package for tight-binding DFT calculations on ground and excited states of molecules☆10Updated 5 years ago
- Utility to construct and operate on Hamiltonians from the Projections of DFT wave functions on Atomic Orbital bases (PAO)☆24Updated last year
- python code to calculate inelastic-neutron-scattering dynamic structure factor, S(Q,w), from molecular dynamics trajectories using parall…☆19Updated 2 months ago
- TDEP Tutorials☆32Updated 4 months ago
- Python modules for electron–phonon models☆36Updated last week
- A library for symmetry operations and linear interpolation within an irreducible part of the first Brillouin zone.☆17Updated last week
- Python scripts to postprocess Quantum Espresso calclations.☆19Updated 5 years ago
- Parallel C/Python package for numerical analysis of PAW DFT wavefunctions☆33Updated 3 years ago