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.
In theory building should be as simple as
git clone --recursive https://github.com/mfherbst/dissertation
cd dissertation
make pdfThe 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.
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
makePlease 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.