lyg-ucl

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/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