Prerequisites

You should have a working Python installation and ideally also git. The kdotpy package is installed using PIP, which takes care of downloading and installing the necessary Python libraries automatically.

Download and installation

You may choose any of the following methods:

Using PIP, from the Python Package Index (PyPI):
```
python3 -m pip install kdotpy
```

Using PIP, directly from our repository:

python3 -m pip install git+https://git@git.physik.uni-wuerzburg.de/kdotpy/kdotpy.git

Alternatively, you can download the source with git clone and install it from your local copy:

git clone https://git.physik.uni-wuerzburg.de/kdotpy/kdotpy.git
python3 -m pip install ./kdotpy

If you cannot use git, then you can download a .zip or .tar.gz file from the Gitlab repository. Download the preferred file format from the dropdown menu under the “Code” button. Unpack the files into an empty directory. Then use:
```
python3 -m pip install ./directoryname
```
to install kdotpy, replacing ./directoryname by the appropriate directory name where you unpacked the files.

Note:

It is recommended that you can install and use kdotpy in a virtual environment. Activate the virtual environment before you install kdotpy. See the Python docs about venv for more information.

Note:

For an editable install for active coding and debugging, add the -e option to pip install, like so:
python3 -m pip install -e ./kdotpy

Testing the installation

If the install was successful, then typing

kdotpy version

on the command line should return the version number. If it doesn’t, then something went wrong during the installation.

For testing the functionality of kdotpy, you can use

kdotpy test

for running the standardized tests. Note: The tests take a few minutes to complete. They will generate output in the subdirectory test relative to where you start kdotpy test.

Upgrading to a newer version

To upgrade using PIP from the Python Package Index (PyPI), you can use the --upgrade option with pip install:

 python3 -m pip install --upgrade kdotpy

The other installation methods given above can be used in a similar way.

General usage

kdotpy is designed as a standalone application. If you have followed the installation instructions above, you can simply run kdotpy from the command line, followed by the ‘sub-programme’ label and further arguments. You can do this from any folder.

The first argument is always the sub-programme. The calculation scripts are kdotpy 1d, kdotpy 2d, kdotpy bulk, kdotpy ll, and kdotpy bulk-ll. There are two re-plot scripts, kdotpy merge and kdotpy compare. Batch calculations can be done with kdotpy batch. The scripts kdotpy config, kdotpy help, and kdotpy doc give access to configuration and information. Finally, kdotpy test runs pre-defined tests for checking that kdotpy works correctly.

You can also use python3 -m kdotpy followed by the sub-programme and further arguments.

Examples

Example command line:

kdotpy 2d 8o noax msubst CdZnTe 4% mlayer HgCdTe 68% HgTe HgCdTe 68% llayer 10 7 10 zres 0.25 k -0.6 0.6 / 60 kphi 45 erange -80 0 split 0.01 obs orbitalrgb legend char out -7nm outdir data-qw localminmax

This and more examples can be found in the Tutorials section of the Wiki.

Hint: kdotpy test showcmd gives you a list of the command lines used for kdotpy test.