w2tree

w2tree is a library and command-line tool for accessing and processing w2dynamics data from multiple files in a directory tree. This tree is assumed to have the following properties:

• It must contain n[#.#]/u#.#/beta#.# somewhere in its path, with #.# denoting an integer or decimal and things in brackets being optional. The numbers correspond to the value of the total density (n), the on-site Coulomb interaction (u) and the inverse temperature (beta) respectively.
• The two lowest-level directories must be <type>/##, where <type> is the type of w2dynamics measurement that was done and ## is a running, 2-digit integer with leading zeros that identifies different runs of the same type.

Example paths:

• /first/path/n1.1/u7.5/beta20/dmft/04/
• /second/path/n/u8/beta15/mu4/nn/01/
• /third/path/n1/u2/beta10/raman/02/

If your directory tree diverges from this layout, some functions might throw errors or give wrong results. Please check out the code documentation for details. It can be found here for the latest release and here for the master branch.

Contents

• Prerequisites
• Installation
• Usage
• Building documentation
• License

Prerequisites

Mandatory:

• Python >= 3.7
• NumPy
• Matplotlib
• Click
• w2file
• w2diag

w2file and w2diag are not available via conda or in the Python Package Index. Check their respective README files for how to install them.

Optional for building the documentation:

• Tomli
• Sphinx
• sphinx-click
• sphinx_rtd_theme >= 1.0
• importlib-metadata for Python < 3.8

Installation

The w2tree package is not listed in the Python Package Index but in the GitLab Package Registry. Therefore, you need to use the -i/--index-url flag when installing it with pip:

python -m pip install w2tree -i "https://gitlab.tuwien.ac.at/api/v4/projects/1383/packages/pypi/simple"

The index URL is also provided by the badge "PyPI package registry" at the top of the repository's landing page. Just right-click it and then choose "Copy Link" (or whatever the context menu of you favorite browser calls it).

For development, you can install w2tree from sources. After cloning the repository, cd into the top-level directory and run

python -m pip install -e .

With the -e/--editable flag you don't need to reinstall the package every time you edit the Python code – only when changing the project metadata.

Usage

Part of the w2tree package is a command-line tool of the same name. Executing

w2tree --help

prints a short description and the available subcommands. These subcommands can also be called with the --help flag to get more information as well as usage examples.

The library part is found in the module w2tree.utility. It provides helpful functions related to, e.g., finding directories or data files in the tree. A few examples are listed below. For more information, please check out the API documentation for the utility module.

import w2file
import w2tree.utility


directory = "~/simulation_data/hubbard_model/square_lattice/n1.1/u12/beta10"
print(w2tree.utility.is_in_w2tree(directory))
# Prints "True"

print(w2tree.utility.list_latest_data_directories_in_w2tree_if(
    lambda x: True, root_directory=directory))

# The best file is the one in the highest numbered subdirectory with the
# latest timestamp
p2_file = w2tree.utility.find_best_w2_file("p2", directory)

raman_file = w2tree.utility.find_related_file(p2_file.path, "raman")

n, mu, U, beta = w2tree.utility.get_dmft_parameters(raman_file)

Unfortunately the utility module also contains helper functions for the command-line interface (CLI). This will hopefully be disentangled in a future version.

Building documentation

To build the code documentation you need to clone the repository and install the optional dependencies mentioned in Prerequisites. You can do that by installing the package with the docs extra:

python -m pip install -e .[docs]

Then you just cd into the docs directory and execute

make html

The start page of the documentation is docs/build/html/index.html.

License

This project is licensed under the MIT License.