Dissertation

This repository contains the LaTeX and python source code to build my PhD thesis titled Development of a modular quantum-chemistry framework for the investigation of novel basis functions. For more details about my PhD thesis see this article on my blog.

Either you build the pdf for yourself or alternatively you directly download the pdf document. For citing my work please use the DOI 10.11588/heidok.00024519 or this bibtex file.

Building the thesis for yourself

In theory building should be as simple as

git clone --recursive https://github.com/mfherbst/dissertation
cd dissertation
make pdf

The build process automatically executes some python scripts, which implicitly rely on a few packages. This includes matplotlib, numpy, scipy, pyyaml and most importantly version 0.0.3 of molsturm as well as gint. From gint the interfaces for sturmint and libint should be enabled. Before trying to build this PhD thesis you should make sure, that the aforementioned programs are properly set up in your path ... or you try what is explained in the next section.

Building the thesis without molsturm

The Travis continuous integration system, which this repo employs does not actually install molsturm to build the pdf documents. Much rather it relies on some statically generated data to get around this dependency. If you want to do the same, this is roughly what you need to do

# Checkout repos
git clone --recursive https://github.com/mfherbst/dissertation
git clone --recursive https://github.com/mfherbst/dissertation-build-overlay

# Install dependencies (using pip)
pip install pyyaml matplotlib numpy scipy

# Setup build directory
mkdir dissertation/build
cd dissertation/build
cmake ..
. ../../dissertation-build-overlay/setup.sh

# Run the build
make

Licence

Please note, that this code as of now is not published as free software. The author (Michael F. Herbst) intentionally retains full copyright on this repository, since there are a few legal aspects to be clarified first. If you wish to use some of the LaTeX, python or CMake code contained in here, just contact me and I am sure we can work something out.