Skip to content
Merged
Show file tree
Hide file tree
Changes from all commits
Commits
File filter

Filter by extension

Filter by extension


Conversations
Failed to load comments.
Loading
Jump to
Jump to file
Failed to load files.
Loading
Diff view
Diff view
12 changes: 6 additions & 6 deletions README.md
Original file line number Diff line number Diff line change
@@ -1,10 +1,10 @@
# SeeK-path

Test status for default branch: [![Test status](https://github.com/giovannipizzi/seekpath/actions/workflows/ci.yml/badge.svg)](https://github.com/giovannipizzi/seekpath/actions/workflows/ci.yml)
Test status for default branch: [![Test status](https://github.com/materialscloud-org/seekpath/actions/workflows/ci.yml/badge.svg)](https://github.com/materialscloud-org/seekpath/actions/workflows/ci.yml)
Copy link

Copilot AI Jan 30, 2026

Choose a reason for hiding this comment

The reason will be displayed to describe this comment to others. Learn more.

The GitHub URLs in the CI badge use http instead of https. For consistency and security, both URLs should use https protocol.

Copilot uses AI. Check for mistakes.

`SeeK-path` is a python module to obtain band paths in the Brillouin zone of crystal structures.

The definition of k-point labels follows crystallographic convention, as defined and discussed in the [HPKOT paper](http://dx.doi.org/10.1016/j.commatsci.2016.10.015). Moreover, the Bravais lattice is detected properly using the spacegroup symmetry. Also, the suggested band path provided in the [HPKOT paper](http://dx.doi.org/10.1016/j.commatsci.2016.10.015) is returned. Systems without time-reversal and inversion-symmetry are also properly taken into account.
The definition of k-point labels follows crystallographic convention, as defined and discussed in the [HPKOT paper](https://dx.doi.org/10.1016/j.commatsci.2016.10.015). Moreover, the Bravais lattice is detected properly using the spacegroup symmetry. Also, the suggested band path provided in the [HPKOT paper](https://dx.doi.org/10.1016/j.commatsci.2016.10.015) is returned. Systems without time-reversal and inversion-symmetry are also properly taken into account.

## Contents

Expand All @@ -18,12 +18,12 @@ The definition of k-point labels follows crystallographic convention, as defined

If you use this tool, please cite the following work:

- Y. Hinuma, G. Pizzi, Y. Kumagai, F. Oba, I. Tanaka, *Band structure diagram paths based on crystallography*, Comp. Mat. Sci. 128, 140 (2017) ([JOURNAL LINK](http://dx.doi.org/10.1016/j.commatsci.2016.10.015), [arXiv link](https://arxiv.org/abs/1602.06402)).
- You should also cite [spglib](http://atztogo.github.io/spglib/) that is an essential library used in the implementation: A. Togo, I. Tanaka, "Spglib: a software library for crystal symmetry search", arXiv:1808.01590 (2018) ([spglib arXiv link](https://arxiv.org/abs/1808.01590)).
- Y. Hinuma, G. Pizzi, Y. Kumagai, F. Oba, I. Tanaka, *Band structure diagram paths based on crystallography*, Comp. Mat. Sci. 128, 140 (2017) ([JOURNAL LINK](https://dx.doi.org/10.1016/j.commatsci.2016.10.015), [arXiv link](https://arxiv.org/abs/1602.06402)).
- You should also cite [spglib](https://atztogo.github.io/spglib/) that is an essential library used in the implementation: A. Togo, I. Tanaka, "Spglib: a software library for crystal symmetry search", arXiv:1808.01590 (2018) ([spglib arXiv link](https://arxiv.org/abs/1808.01590)).

## How to install and how to use

Please check the SeeK-path [user guide on ReadTheDocs](http://seekpath.readthedocs.io).
Please check the SeeK-path [user guide on ReadTheDocs](https://seekpath.readthedocs.io).

## Acknowledgements
The `SeeK-path` package was mainly developed by [Giovanni Pizzi](https://github.com/giovannipizzi) and is now maintained by [Timo Reents](https://github.com/t-reents).
Expand All @@ -38,7 +38,7 @@ The code is open-source (licensed with a MIT license, see LICENSE.txt).

## Online service/tool

In the [tools-seekpath](http://www.github.com/materialscloud-org/tools-seekpath/) repository we also provide the code to deploy an online service for the visualization of the band paths and primitive cells of the crystal structures. A live version is hosted on the [Materials Cloud](http://www.materialscloud.org/tools/seekpath/) web portal.
In the [tools-seekpath](https://www.github.com/materialscloud-org/tools-seekpath/) repository we also provide the code to deploy an online service for the visualization of the band paths and primitive cells of the crystal structures. A live version is hosted on the [Materials Cloud](https://www.materialscloud.org/tools/seekpath/) web portal.

The following is a screenshot of the selection window:

Expand Down
2 changes: 1 addition & 1 deletion docs/Makefile
Original file line number Diff line number Diff line change
Expand Up @@ -9,7 +9,7 @@ BUILDDIR = build

# User-friendly check for sphinx-build
ifeq ($(shell which $(SPHINXBUILD) >/dev/null 2>&1; echo $$?), 1)
$(error The '$(SPHINXBUILD)' command was not found. Make sure you have Sphinx installed, then set the SPHINXBUILD environment variable to point to the full path of the '$(SPHINXBUILD)' executable. Alternatively you can add the directory with the executable to your PATH. If you don't have Sphinx installed, grab it from http://sphinx-doc.org/)
$(error The '$(SPHINXBUILD)' command was not found. Make sure you have Sphinx installed, then set the SPHINXBUILD environment variable to point to the full path of the '$(SPHINXBUILD)' executable. Alternatively you can add the directory with the executable to your PATH. If you don't have Sphinx installed, grab it from https://sphinx-doc.org/)
endif

# Internal variables.
Expand Down
2 changes: 1 addition & 1 deletion docs/source/conf.py
Original file line number Diff line number Diff line change
Expand Up @@ -185,7 +185,7 @@
# If true, an OpenSearch description file will be output, and all pages will
# contain a <link> tag referring to it. The value of this option must be the
# base URL from which the finished HTML is served.
html_use_opensearch = 'http://seekpath.readthedocs.io'
html_use_opensearch = 'https://seekpath.readthedocs.io'

# This is the file name suffix for HTML files (e.g. ".xhtml").
# html_file_suffix = None
Expand Down
2 changes: 1 addition & 1 deletion docs/source/index.rst
Original file line number Diff line number Diff line change
Expand Up @@ -2,7 +2,7 @@
`SeeK-path`
###########

.. _GitHub: http://github.com/giovannipizzi/seekpath
.. _GitHub: https://github.com/materialscloud-org/seekpath


.. toctree::
Expand Down
12 changes: 6 additions & 6 deletions docs/source/maindoc.rst
Original file line number Diff line number Diff line change
Expand Up @@ -120,14 +120,14 @@ AiiDA integration
If you use AiiDA, you might be interested to use the wrappers that are provided in AiiDA.

The documentation of the methods can be found at
http://aiida-core.readthedocs.io/en/latest/datatypes/kpoints.html
https://aiida-core.readthedocs.io/en/latest/datatypes/kpoints.html


.. _HPKOT paper: http://dx.doi.org/10.1016/j.commatsci.2016.10.015
.. _JOURNAL LINK: http://dx.doi.org/10.1016/j.commatsci.2016.10.015
.. _HPKOT paper: https://dx.doi.org/10.1016/j.commatsci.2016.10.015
.. _JOURNAL LINK: https://dx.doi.org/10.1016/j.commatsci.2016.10.015
.. _arXiv link: https://arxiv.org/abs/1602.06402
.. _spglib: http://atztogo.github.io/spglib/
.. _Materials Cloud: http://www.materialscloud.org/tools/seekpath/
.. _spglib: https://atztogo.github.io/spglib/
.. _Materials Cloud: https://www.materialscloud.org/tools/seekpath/
.. _docker hub: https://hub.docker.com/r/giovannipizzi/seekpath/
.. _AiiDA: http://www.aiida.net
.. _AiiDA: https://www.aiida.net
.. _spglib arXiv link: https://arxiv.org/abs/1808.01590
4 changes: 2 additions & 2 deletions pyproject.toml
Original file line number Diff line number Diff line change
Expand Up @@ -35,8 +35,8 @@ dependencies = [
license = {text = "The MIT license"}

[project.urls]
Homepage = "http://github.com/giovannipizzi/seekpath"
Downloads = "https://github.com/giovannipizzi/seekpath/archive/v2.2.0.tar.gz"
Homepage = "https://github.com/materialscloud-org/seekpath"
Downloads = "https://github.com/materialscloud-org/seekpath/archive/v2.2.0.tar.gz"

[project.optional-dependencies]
bz = [
Expand Down
2 changes: 1 addition & 1 deletion seekpath/hpkot/__init__.py
Original file line number Diff line number Diff line change
Expand Up @@ -10,7 +10,7 @@
.. note:: the list of point coordinates and example POSCAR files in
the band_path_data subfolder have been provided by Yoyo Hinuma,
Kyoto University, Japan. The POSCARs have been retrieved from
the Materials Project (http://materialsproject.org).
the Materials Project (https://materialsproject.org).
"""


Expand Down