Pinned Repositories
blockingmethod
This Fortran code calculates statistical uncertainty by using the blocking method. Ref: H. Flyvbjerg, J. Chem. Phys. 91, 461 (1989)
build-instructions
Contains build scripts and instructions for software on a variety of UK HPC resources
ElasT
ElasT: A toolkit for thermoelastic calculations
ElasT-example
gdis
A visualization program for the display, manipulation, and analysis of isolated molecules and periodic structures
hello-world
my github
mac-dev-setup
A beginner's guide to setting up a development environment on macOS
md2d
MD2D: a python module for accurate determination of diffusion coefficient from molecular dynamics
pyprocar
A Python library for electronic structure pre/post-processing
VASP_MD_XDAT
This code deals with MD trajectory from VASP. It calculates lattice parameters, RMSD, and coordination number and also generates .xyz output.
lyg-ucl's Repositories
lyg-ucl/md2d
MD2D: a python module for accurate determination of diffusion coefficient from molecular dynamics
lyg-ucl/VASP_MD_XDAT
This code deals with MD trajectory from VASP. It calculates lattice parameters, RMSD, and coordination number and also generates .xyz output.
lyg-ucl/ElasT
ElasT: A toolkit for thermoelastic calculations
lyg-ucl/blockingmethod
This Fortran code calculates statistical uncertainty by using the blocking method. Ref: H. Flyvbjerg, J. Chem. Phys. 91, 461 (1989)
lyg-ucl/build-instructions
Contains build scripts and instructions for software on a variety of UK HPC resources
lyg-ucl/ElasT-example
lyg-ucl/gdis
A visualization program for the display, manipulation, and analysis of isolated molecules and periodic structures
lyg-ucl/hello-world
my github
lyg-ucl/mac-dev-setup
A beginner's guide to setting up a development environment on macOS
lyg-ucl/pyprocar
A Python library for electronic structure pre/post-processing