Pinned Repositories
atomate2
atomate2 is a library of computational materials science workflows
computing-on-m1
A concise description of getting scientific codes up and running on apple/arm64 machines (with Rosetta 2 and homebrew).
cube
Read a Gaussian cube file and perform an one-dimensional average along the given direction
fnv
Finite size correction of a charged supercell
jexchange
jexchange calculates exchange interactions among magnetic sites within the Heisenberg model.
masseff
Effective mass calculator
mpea_stability
Phase stability prediction for multicomponent alloys
mpea_stability_flask
Source code for MPEA stability
tc-rpa
Curie temperature within RPA
waterfalls
A poor man's automated VASP job scheduler using only bash
wch3n's Repositories
wch3n/mpea_stability
Phase stability prediction for multicomponent alloys
wch3n/computing-on-m1
A concise description of getting scientific codes up and running on apple/arm64 machines (with Rosetta 2 and homebrew).
wch3n/fnv
Finite size correction of a charged supercell
wch3n/jexchange
jexchange calculates exchange interactions among magnetic sites within the Heisenberg model.
wch3n/masseff
Effective mass calculator
wch3n/mpea_stability_flask
Source code for MPEA stability
wch3n/atomate2
atomate2 is a library of computational materials science workflows
wch3n/cube
Read a Gaussian cube file and perform an one-dimensional average along the given direction
wch3n/tc-rpa
Curie temperature within RPA
wch3n/waterfalls
A poor man's automated VASP job scheduler using only bash
wch3n/cv
CV
wch3n/oer-db-tools
oer-db-tools
wch3n/pseudo_dojo
Python framework for generating and validating pseudo potentials
wch3n/q-e
Fork of Quantum ESPRESSO with the CAM hybrid functional support (https://doi.org/10.1103/PhysRevMaterials.2.073803).
wch3n/wch3n.github.io