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2014-povodni_moz-expo

Files / cave descriptions for the Povodni Moz expo, 2015.

2015-04_mapi_forma_g09_raman

Raman / vibrational studies on MA and Forma with Gaussian, and a render with Gaussview

2015-mapi-vmd-md-renders

Files used to make renders for #HOPV15

2018-05-hopper-polaron-cooling

Data to be published with Tom Hopper's Ultrafast Intraband Spectroscopy of Hot-Carrier Cooling in Lead-Halide Perovskites

2021-physicsmachinelearningpracticum

3d-rashba-pockets

Rendering 3D-Rashba-Pockets with the help of Julia and VMD

advancedmaterialsbibtex

Advanced Materials BibTex files. Generated in 2010. No promises that these are useful!

advent-of-code

https://adventofcode.com/ - doing crosswords, but for programmers

amphisbaena

Slithering snake code from summer 2005 - http://pubs.acs.org/doi/abs/10.1021/nl0608386

approxeffectivemass

Effective mass from a (VASP?) bandstructure calculation via ApproxFun fitting to the bands, a WIP.

archer-bin

Bin files for launching jobs on the EPSRC ARCHER super computing facility

ario-caves-project

Repository for the data of the Ario Caves Project.

ase.jl

Julia Bindings for Atomic Simulation Environment

auto-oligomer

Bash scripts and methods to directly generate Donor-Acceptor combinations from concatenated smile strings via autogeneration of 3D coordinates (smi23d) and multiple rounds of quantum chemistry (Gaussian) at increasing levels of theory.

b-coefficient-approxfun

B-coefficient via ApproxFun.jl

balena-bin

Jarv's scripts for Balena, Bath's new HPC (2015)

belldiagonalqudits.jl

cdft-c2h4

Constrained Density Functional Theory (CDFT) calculations in NWCHEM on Ethylene (C2H4), as a probe to inner sphere reorganisation energies.

coarsegrainpcbm

Support files for CoarseGrainPCBM molecular dynamics & charge transport simulations, Imperial College London. #openscience

convertlatexfigstoeps

Need to convert all your figures in sensible subdirectories to flat file EPSs? This may assist!

cudanative.jl

Julia support for native CUDA programming

disordered-mapi-phonons

Disordered Methylammonium-Lead-Halide 1x1x1 Pseudocubic structures, codes and realisations

feynmankleinert.jl

Workbook to reimplement Feynman and Klenert's 1986 PRA "Effective classical partition function"

flux.jl

Relax! Flux is the ML library that doesn't make you tensor

fractallight

Unstable laser cavities and Fractal Light; code from my 2006 MSci project

freck

freck - a lightweight bash script to assist archive and logging of computational jobs

gnuplot-palettes

Color palettes for gnuplot

gnuplot-snippets

Snippets for rendering ~publication quality figures in GNUPLOT.

gnuplot.jl

Julia interface to gnuplot

gromacs

Public/backup repository of the GROMACS molecular simulation toolkit. Please do not mine the metadata blindly; we use https://gitlab.com/gromacs/gromacs for code review and issue tracking.