spglib

C library for finding and handling crystal symmetries

https://github.com/spglib/spglib

Science Score: 77.0%

This score indicates how likely this project is to be science-related based on various indicators:

✓
CITATION.cff file
Found CITATION.cff file
✓
codemeta.json file
Found codemeta.json file
✓
.zenodo.json file
Found .zenodo.json file
✓
DOI references
Found 8 DOI reference(s) in README
✓
Academic publication links
Links to: wiley.com
✓
Committers with academic emails
12 of 37 committers (32.4%) from academic institutions
○
Institutional organization owner
○
JOSS paper metadata
○
Scientific vocabulary similarity
Low similarity (9.6%) to scientific vocabulary

Keywords from Contributors

closember init services system systemd

Last synced: 6 months ago · JSON representation ·

Repository

C library for finding and handling crystal symmetries

Basic Info

Host: GitHub
Owner: spglib
License: bsd-3-clause
Language: C
Default Branch: develop
Homepage: https://spglib.readthedocs.io/en/latest/
Size: 15 MB

Statistics

Stars: 328
Watchers: 18
Forks: 116
Open Issues: 74
Releases: 9

Created over 12 years ago · Last pushed 6 months ago

Metadata Files

Readme Changelog Contributing License Citation

Spglib

License Status

C library for finding and handling crystal symmetries

Spglib

What does Spglib do?

A crystal structure is given to a spglib function to obtain symmetry information. spg_get_dataset is the function that returns most fruitful space group information. This returns the result in the C-structure SpglibDataset. We don't know the length of symmetry operations to be returned, the memory spaces are allocated dynamically, which means we have to free them. by spg_free_dataset. To tolerate tiny distortion of crystal structure, it has to be specified when calling symmetry search function. The following pages show the details.

```C

include

include "spglib.h"

int main(void) { SpglibDataset *dataset; // Wurtzite structure (P63mc) double lattice[3][3] = { {3.111, -1.5555, 0}, {0, 2.6942050311733885, 0}, {0, 0, 4.988}}; double position[4][3] = { {1.0 / 3, 2.0 / 3, 0.0}, {2.0 / 3, 1.0 / 3, 0.5}, {1.0 / 3, 2.0 / 3, 0.6181}, {2.0 / 3, 1.0 / 3, 0.1181}, }; int types[4] = {1, 1, 2, 2}; int numatom = 4; double symprec = 1e-5;

// SplibDataset has to be freed after use.
dataset = spg_get_dataset(lattice, position, types, num_atom, symprec);

// Obtain data in SpglibDataset.
// The space group number 186 corresponds to the wurtzite-type (P6_3mc).
// See https://www.cryst.ehu.es/cgi-bin/cryst/programs/nph-table
assert(dataset->spacegroup_number == 186);

// Deallocate SpglibDataset, otherwise induce memory leak.
spg_free_dataset(dataset);

} ```

Requirements

C standard: As of version 2.1.0, Spglib explicitly enforces a minimum standard of C11

How to use Spglib

We currently only officially support conda and pip packaging of spglib, with plans to expand to FedoraProject in the near future. We are looking for additional contributors to package on other linux distributions. For the systems that are not yet officially supported please look at the instructions for manual compilation

The main interface for spglib is the C api, but we also officially support Fortran and Python interfaces. For a minimal example of how to use this library please check the provided examples

How install the python library

Spglib is available on PyPi, so it can be installed as:

console $ pip install spglib

Alternatively you can install the conda package that bundles the C and Fortran libraries

console $ conda install -c conda-forge spglib

This python library will default to the system installed Spglib library detected, specified via LD_LIBRARY_PATH on Linux or DYLD_LIBRARY_PATH on MacOS, otherwise defaulting to a bundled version.

For more details and how to build the python project from source, see the python documentation.

How to manually compile

The minimum configuration, build and install instructions are as follows:

console $ cmake . -B ./build $ cmake --build ./build $ cmake --install ./build

For more details on configuration options and how to link your project check the cmake documentation. A minimal example project using spglib is available at example.

How to run test

The C library tests are incorporated in the CMake projects and enabled by default. To execute these tests, run the following command with the appropriate path to the build directory

console $ ctest --test-dir ./build

Additionally, there are python tests that cover more use-cases. See the README in the python folder for more details

How to cite Spglib

If you use spglib in your research, please consider citing the following work:

Atsushi Togo, Kohei Shinohara and Isao Tanaka, Spglib: a software library for crystal symmetry search, Sci. Technol. Adv. Mater., Meth. 4, 2384822-2384836 (2024) (open access)

@article{spglib, author = {Atsushi Togo, Kohei Shinohara and Isao Tanaka}, title = {Spglib: a software library for crystal symmetry search}, journal = {Sci. Technol. Adv. Mater., Meth.}, volume = {4}, number = {1}, pages = {2384822--2384836}, year = {2024}, doi = {10.1080/27660400.2024.2384822}, url = {https://doi.org/10.1080/27660400.2024.2384822}, }

If you use functions to search for magnetic symmetry operations in spglib, please also consider citing the following work:

Kohei Shinohara, Atsushi Togo, and Isao Tanaka, Algorithms for magnetic symmetry operation search and identification of magnetic space group from magnetic crystal structure, Acta Cryst. A 79, 390-398 (2023) (open access)

@article{spglibv2, author = "Shinohara, Kohei and Togo, Atsushi and Tanaka, Isao", title = "{Algorithms for magnetic symmetry operation search and identification of magnetic space group from magnetic crystal structure}", journal = "Acta Cryst. A", year = "2023", volume = "79", number = "5", pages = "390--398", month = "Sep", doi = {10.1107/S2053273323005016}, url = {https://doi.org/10.1107/S2053273323005016}, }

Contributing

We welcome any contribution from the core development of the library to documentation improvements. See Contributing.md for more details.

Documentation

See https://spglib.readthedocs.io/ for further documentation. See the documentation for more information on how to contribute to the documentation.

Owner

Name: spglib
Login: spglib
Kind: organization

Repositories: 5
Profile: https://github.com/spglib

Citation (CITATION.cff)

cff-version: 1.2.0
message: >-
  If you use this software, please cite it using the
  metadata from this file.
repository-code: 'https://github.com/spglib/spglib'
preferred-citation:
  title: >-
    $\texttt{Spglib}$: a software library for crystal symmetry
    search
  authors:
    - given-names: Atsushi
      family-names: Togo
    - given-names: Isao
      family-names: Tanaka
  type: misc
  doi: 10.48550/arXiv.1808.01590
  year: 2018
  archivePrefix: arXiv
  primaryClass: cond-mat.mtrl-sci
references:
  - authors:
      - given-names: Kohei
        family-names: Shinohara
      - given-names: Atsushi
        family-names: Togo
      - given-names: Isao
        family-names: Tanaka
    type: article
    title: Algorithms for magnetic symmetry operation search and identification of magnetic space group from magnetic crystal structure
    journal: Acta Cryst. A
    year: 2023
    volume: 79
    number: 5
    pages: 390--398
    month: Sep
    doi: 10.1107/S2053273323005016
    url: https://doi.org/10.1107/S2053273323005016

GitHub Events

Total

Create event: 3
Release event: 1
Issues event: 42
Watch event: 41
Delete event: 2
Issue comment event: 199
Push event: 118
Pull request review comment event: 30
Pull request review event: 57
Pull request event: 68
Fork event: 6

Last Year

Create event: 3
Release event: 1
Issues event: 42
Watch event: 41
Delete event: 2
Issue comment event: 199
Push event: 118
Pull request review comment event: 30
Pull request review event: 57
Pull request event: 68
Fork event: 6

Committers

Last synced: over 2 years ago

All Time

Total Commits: 1,352
Total Committers: 37
Avg Commits per committer: 36.541
Development Distribution Score (DDS): 0.358

Past Year

Commits: 256
Committers: 9
Avg Commits per committer: 28.444
Development Distribution Score (DDS): 0.441

Top Committers

Name	Email	Commits
Atsushi Togo	a**o@g**m	868
Cristian Le	c**e@m**e	143
lan496	k**8@g**m	130
Pawel T. Jochym	j**m@w**l	84
Pawel T. Jochym	p**m@i**l	22
Jingheng Fu	f**8@m**n	11
Cristian Le	g**t@l**v	11
Paweł T. Jochym	j****m	8
Michael Lamparski	d**e@g**m	8
Andrius Merkys	a**s@g**m	6
Seaton Ullberg	s**g@g**m	6
Bodo Martin	b**n@a**e	6
__sp__	o**p@e**u	6
Mikael Kuisma	k**i@g**m	5
Dimitar Pashov	d**v@g**m	4
Eisuke Kawashima	e****m	4
Julien Nabet	s**2@y**r	3
Lauri Himanen	l**n@g**m	3
Cristian Le	c**e@m**e	2
Colin Daniels	c**s@g**m	2
Cody	c**y@q**m	2
StefanBruens	s**s@r**e	2
steinmig	m**r@p**h	2
Denis Davydov	d**n@g**m	1
Alexandr Fonari	a**i@g**m	1
Tiziano Müller	t**r@c**h	1
Keith Refson	K**n@s**k	1
odidev	o**v@p**m	1
Henry Schreiner	H**I@g**m	1
Heiko Becker	h**a@e**g	1
and 7 more...

Committer Domains (Top 20 + Academic)

dmllr.de: 1 unibas.ch: 1 uni-bayreuth.de: 1 flux-login4.arc-ts.umich.edu: 1 exherbo.org: 1 puresoftware.com: 1 stfc.ac.uk: 1 chem.uzh.ch: 1 phys.chem.ethz.ch: 1 rwth-aachen.de: 1 quantifiedcode.com: 1 mpsd.mog.de: 1 eng.ucsd.edu: 1 aci.uni-heidelberg.de: 1 lecris.dev: 1 mails.tsinghua.edu.cn: 1 ifj.edu.pl: 1 wolf.ifj.edu.pl: 1 mpsd.mpg.de: 1

Issues and Pull Requests

Last synced: 6 months ago

All Time

Total issues: 183
Total pull requests: 259
Average time to close issues: 4 months
Average time to close pull requests: 21 days
Total issue authors: 56
Total pull request authors: 21
Average comments per issue: 4.21
Average comments per pull request: 4.27
Merged pull requests: 209
Bot issues: 1
Bot pull requests: 6

Past Year

Issues: 27
Pull requests: 69
Average time to close issues: 4 days
Average time to close pull requests: 4 days
Issue authors: 19
Pull request authors: 12
Average comments per issue: 2.07
Average comments per pull request: 2.42
Merged pull requests: 47
Bot issues: 0
Bot pull requests: 4

View more stats

Top Authors

Issue Authors

LecrisUT (49)
atztogo (28)
lan496 (25)
hongyi-zhao (6)
yurivict (5)
kbarros (4)
crystalfp (3)
merkys (3)
krefson (3)
YKQ98 (2)
toxa81 (2)
site-g (2)
dmt4 (2)
jaemolihm (1)
janosh (1)

Pull Request Authors

LecrisUT (186)
lan496 (56)
atztogo (36)
renovate[bot] (8)
e-kwsm (6)
site-g (6)
henryiii (3)
janosh (2)
mikaelkuisma1 (2)
ClausKlein (2)
Connor1y (2)
ktns (2)
krefson (2)
DanielYang59 (2)
lokik (2)

Top Labels

Issue Labels

bug (10) layer-group (6) enhancement (6) documentation (5) help wanted (4) question (3) deprecation (1)

Pull Request Labels

bug (24) enhancement (22) documentation (8) layer-group (6) breaking-changes (3) deprecation (2) help wanted (1)

Packages

Total packages: 2
Total downloads:
- pypi 247,997 last-month
Total docker downloads: 90,488

Total dependent packages: 122
(may contain duplicates)
Total dependent repositories: 216
(may contain duplicates)
Total versions: 155
Total maintainers: 3

pypi.org: spglib

This is the spglib module.

Documentation: https://spglib.readthedocs.io/
License: bsd-3-clause
Latest release: 2.6.0
published 12 months ago

Versions: 107
Dependent Packages: 83
Dependent Repositories: 206
Downloads: 247,997 Last month
Docker Downloads: 90,488

Rankings

Dependent packages count: 0.2%

Downloads: 0.9%

Dependent repos count: 1.1%

Docker downloads count: 1.2%

Average: 2.0%

Stargazers count: 4.4%

Forks count: 4.5%

Maintainers (3)

atztogo jochym lan496

Last synced: 6 months ago

conda-forge.org: spglib

Spglib is a library for finding and handling crystal symmetries.

Homepage: https://spglib.readthedocs.io
License: BSD-3-Clause
Latest release: 2.0.2
published over 3 years ago

Versions: 48
Dependent Packages: 39
Dependent Repositories: 10

Rankings

Dependent packages count: 1.8%

Dependent repos count: 11.1%

Average: 13.9%

Forks count: 18.0%

Stargazers count: 24.8%

Last synced: 6 months ago

Dependencies

pyproject.toml pypi

numpy *

.github/workflows/ci.yaml actions

re-actors/alls-green release/v1 composite

.github/workflows/release.yaml actions

actions/checkout v4 composite
actions/download-artifact v3 composite
pypa/gh-action-pypi-publish release/v1 composite
softprops/action-gh-release v1 composite

.github/workflows/step_build-wheel.yaml actions

actions/checkout v4 composite
actions/setup-python v4 composite
actions/upload-artifact v3 composite
docker/setup-qemu-action v2 composite
pypa/cibuildwheel v2.15.0 composite

.github/workflows/step_test.yaml actions

actions/checkout v4 composite
actions/setup-python v4 composite
codecov/codecov-action v3 composite
danielealbano/lcov-action v3 composite
ilammy/msvc-dev-cmd v1 composite
lukka/get-cmake latest composite
lukka/run-cmake v10.3 composite
pre-commit/action v3.0.0 composite
re-actors/alls-green release/v1 composite

spglib

Science Score: 77.0%

Keywords from Contributors

Repository

Basic Info

Statistics

Metadata Files

README.md

Spglib

What does Spglib do?

include

include "spglib.h"

Requirements

How to use Spglib

How install the python library

How to manually compile

How to run test

How to cite Spglib

Contributing

Documentation

Owner

Citation (CITATION.cff)

GitHub Events

Total

Last Year

Committers

All Time

Past Year

Top Committers

Committer Domains (Top 20 + Academic)

Issues and Pull Requests

All Time

Past Year

Top Authors

Issue Authors

Pull Request Authors

Top Labels

Issue Labels

Pull Request Labels

Packages

pypi.org: spglib

Rankings

Maintainers (3)

conda-forge.org: spglib

Rankings

Dependencies