This repository contains the
python source code to build my
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.
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
which implicitly rely on a few packages. This includes
pyyaml and most importantly
version 0.0.3 of
as well as
gint the interfaces for
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
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
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
CMake code contained
in here, just contact me and I am sure we
can work something out.