https://github.com/spglib/spinspg
Python package for detecting spin space group on top of spglib
Science Score: 26.0%
This score indicates how likely this project is to be science-related based on various indicators:
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○CITATION.cff file
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✓codemeta.json file
Found codemeta.json file -
○.zenodo.json file
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✓DOI references
Found 3 DOI reference(s) in README -
○Academic publication links
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○Academic email domains
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○Institutional organization owner
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○JOSS paper metadata
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○Scientific vocabulary similarity
Low similarity (11.7%) to scientific vocabulary
Keywords
Repository
Python package for detecting spin space group on top of spglib
Basic Info
- Host: GitHub
- Owner: spglib
- License: bsd-3-clause
- Language: Python
- Default Branch: develop
- Homepage: https://spinspg.readthedocs.io/en/latest/
- Size: 104 KB
Statistics
- Stars: 15
- Watchers: 2
- Forks: 2
- Open Issues: 0
- Releases: 0
Topics
Metadata Files
README.md
spinspg
spinspg is a Python package for detecting spin space group on top of spglib
- Document(latest): https://spinspg.readthedocs.io/en/latest/
- GitHub: https://github.com/spglib/spinspg
- PyPI: https://pypi.org/project/spinspg/
Features
- Find spin symmetry operations from spin arrangements
Usage
{func}spinspg.get_spin_symmetry returns spin symmetry operations of a given spin arrangement, analogous to Spglib's {ref}spglib:py_get_magnetic_symmetry for magnetic symmetry operations.
For comprehensive output details, refer to API documents.
```python import numpy as np from spinspg import getspinsymmetry
Antiferromagnetic rutile structure
a = 4.87 c = 3.31 x4f = 0.695169 lattice = np.diag([a, a, c]) positions = np.array([ # Fractional coordinates [0, 0, 0], # Mn(2a) [0.5, 0.5, 0.5], # Mn(2a) [x4f, x4f, 0], # F(4f) [-x4f, -x4f, 0], # F(4f) [-x4f + 0.5, x4f + 0.5, 0.5], # F(4f) [x4f + 0.5, -x_4f + 0.5, 0.5], # F(4f) ]) numbers = np.array([0, 0, 1, 1, 1, 1]) magmoms = np.array([ # In Cartesian coordinates [0, 0, 2.5], [0, 0, -2.5], [0, 0, 0], [0, 0, 0], [0, 0, 0], [0, 0, 0], ])
Find spin symmetry operations
sog, rotations, translations, spinrotations = getspin_symmetry(lattice, positions, numbers, magmoms)
print(f"Spin-only group: {sog}") # COLLINEAR(axis=[0. 0. 1.])
Some operations have nontrivial spin rotations
idx = 2 print(f"Rotation ({idx})\n{rotations[idx]}") print(f"Translation ({idx})\n{translations[idx]}") print(f"Spin rotation ({idx})\n{spin_rotations[idx]}") # -> diag([1, 1, -1]) ```
Installation
shell
pip install spinspg
How to cite spinspg
If you use spinspg in your research, please cite both Spglib and the subsequent paper:
``` @article{spinspg, author = "Shinohara, Kohei and Togo, Atsushi and Watanabe, Hikaru and Nomoto, Takuya and Tanaka, Isao and Arita, Ryotaro", title = "{Algorithm for spin symmetry operation search}", journal = "Acta Cryst. A", year = "2024", volume = "80", number = "1", pages = "94--103", month = "Jan", doi = {10.1107/S2053273323009257}, url = {https://doi.org/10.1107/S2053273323009257}, }
```
Change log
See the change log for recent changes.
License
spinspg is released under a BSD 3-clause license.
Owner
- Name: spglib
- Login: spglib
- Kind: organization
- Repositories: 5
- Profile: https://github.com/spglib
GitHub Events
Total
- Create event: 7
- Release event: 1
- Issues event: 2
- Watch event: 6
- Delete event: 1
- Issue comment event: 2
- Push event: 8
- Pull request review event: 5
- Pull request event: 7
- Fork event: 1
Last Year
- Create event: 7
- Release event: 1
- Issues event: 2
- Watch event: 6
- Delete event: 1
- Issue comment event: 2
- Push event: 8
- Pull request review event: 5
- Pull request event: 7
- Fork event: 1
Packages
- Total packages: 1
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Total downloads:
- pypi 105 last-month
- Total dependent packages: 0
- Total dependent repositories: 0
- Total versions: 3
- Total maintainers: 1
pypi.org: spinspg
Python package for detecting spin space group on top of spglib
- Documentation: https://spinspg.readthedocs.io/
- License: BSD 3-Clause License Copyright (c) 2022, Kohei Shinohara Redistribution and use in source and binary forms, with or without modification, are permitted provided that the following conditions are met: 1. Redistributions of source code must retain the above copyright notice, this list of conditions and the following disclaimer. 2. Redistributions in binary form must reproduce the above copyright notice, this list of conditions and the following disclaimer in the documentation and/or other materials provided with the distribution. 3. Neither the name of the copyright holder nor the names of its contributors may be used to endorse or promote products derived from this software without specific prior written permission. THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
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Latest release: 0.1.6
published 11 months ago