mortele

variational-monte-carlo-fys4411

Example class structure for use in FYS4411: Quantum mechanical systems at UiO.

FRUIT

Fortran unit test framework FRUIT. Mirror of sourceforge project, v3.4.3

HartreeFock

A complete Hartree-Fock framework employing Gaussian basis functions written from scratch in C++.

Master

LaTeX source code for my master thesis.

TFPotential

An artificial neural network framework written to allow training on multi dimensional potential energy surface data set, resulting from ab initio calculations at e.g. the Hartree-Fock level of theory.

VMC

Variational Monte Carlo solver for atoms and diatomic molecules written from scratch in C++. It is possible to use the output HF basis from github.com/mortele/Hartree-Fock as the Slater determinant and let the VMC scheme optimize only the Jastrow factor.

Adaptive-resolution-MD-hPF

Framework for simulating hybrid particle-field (hPF) dynamics with a part of the simulation box using all-atom molecular dynamics (MD).

atomify-lammps

Atomify - a live LAMMPS visualizer

evince

FRUITPy

Python interface for the FRUIT Fortran unit testing framework

FYS-KJM4480

Reports from mandatory projects from the course FYS-KJM4480: Quantum mechanics for many-particle systems

FYS-STK4155

Project work for the course FYS-STK4155: Applied data analysis and machine learning at the University of Oslo

hpf-membrane-profiles

Lipid bilayer profiles measured with MD and hPF from [de Nicola et. al, J. Chem. Theory Comput.2011, 7, 9, 2947-2962]

HyMD

Massively parallel hybrid particle-field molecular dynamics in Python.

Insane

INSert membrANE - A simple, versatile tool for building coarse-grained simulation systems

lammps

Public development project of the LAMMPS MD software package

MachineLearning

For better online viewing of the material

macos-virtualbox

Push-button installer of macOS Catalina, Mojave, and High Sierra guests in Virtualbox for Windows, Linux, and macOS

makedepf90

Generate make dependencies for Fortran code

Master-presentation

My master thesis defence presentation, written in doconce-assisted reveal.js.

master-thesis

Master thesis

molecular-dynamics-fys3150

MP-sort

Massively Parallel Histogram Sort

numgrid

Numerical integration grid for molecules.

OccamBayesian

Bayesian optimization applied to OCCAM hPF simulations.

OccamTools

Analysis and synthesis tools for OCCAM molecular dynamics/hybrid particle-field simulations

pmesh

Particle Mesh in Python

reveal.js

The HTML Presentation Framework

uxtbpy

An unofficial Python API for the Semiempirical Extended Tight-Binding Program Package (xTB).

VMC-1

Variational Monte Carlo