File spglib.changes of Package spglib
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Thu Apr 25 09:42:36 UTC 2024 - Atri Bhattacharya <badshah400@gmail.com>
- Update to version 2.4.0:
* New features:
- feat: Refactor CMake project (gh#spglib/spglib#397).
- feat: Switch to importlib.resources (gh#spglib/spglib#308).
- feat: Mark C functions as deprecated (gh#spglib/spglib#435).
- feat: Explicitly mark exported API (gh#spglib/spglib#437).
* Bug fix: Python installation when running outside skbuild
(gh#spglib/spglib#335).
- Build fortran bindings and split put separate shared lib and
devel packages for fortran.
- BuildRequires: pkgconfig(gmock) required for tests.
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Sat Jan 6 12:53:47 UTC 2024 - Stefan Brüns <stefan.bruens@rwth-aachen.de>
- update to 2.2.0:
* Breaking Changes:
+ refactor(database): standardize Hall symbols
* New Features:
+ Increase max attempts for reduced cells
* Bug fixes:
fix: Fortran pkg-config file
* Documentation
+ Improve release documentation
- update to 2.1.0:
* Breaking Changes:
+ Fortran spg get symmetry with site tensors
* New Features:
+ Add setup.cfg for python interface
+ Add layer group python interface
+ Improve cmake build
+ Move to pyproject.toml build
+ Add fortran tests and clean cmake
+ Add fortran interface test
+ Readthedocs
+ Change SPGCONST to const
+ Initial refactor for layer group implementation
+ tests: Refactor testing framework
* Bug fixes:
+ Fix a bug in layer groups
+ fix(layergroup): fix unique axis of monocli system
+ Validate type of MSG
+ Ensure thread-safety
+ Various fixes
* Documentation:
+ Update examples in C and Fortran
+ Clean up and documentation fix
- Enable unit tests
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Sat Dec 3 20:52:00 UTC 2022 - Dirk Müller <dmueller@suse.com>
- update to 2.0.2:
* Fix segmentation fault in spgms_get_symmetry_with_site_tensors with high symprec
* Fix possible segmentation fault in get_magnetic_dataset with high symprec
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Sun Sep 11 19:23:56 UTC 2022 - Stefan Brüns <stefan.bruens@rwth-aachen.de>
- Update to version 2.0.1:
See https://spglib.github.io/spglib/releases.html
- Drop upstreamed 0001-Install-spglib-pkgconfig-into-LIBDIR.patch
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Sun Aug 7 20:03:21 UTC 2022 - Dirk Müller <dmueller@suse.com>
- update to 1.16.5:
* Maintenance release including many minor fixes and improvements
* Bug fix of issue #157
- add 0001-Install-spglib-pkgconfig-into-LIBDIR.patch to fix
pkgconfig installation location
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Mon Dec 20 22:54:42 UTC 2021 - Dirk Müller <dmueller@suse.com>
- update to 1.16.3:
* Collection of fixes and improvements.
* Fix wyckoff position database.
* Fix Delaunay reduction.
* Improvements of fortran interface.
* Added standardize_cell to fortran interface.
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Sat Jul 17 09:13:48 UTC 2021 - Dirk Müller <dmueller@suse.com>
- update to 1.16.1:
* Bug fix of fortran wrapper.
* Minor update. Symmetry operations in spg_database.c for
Hall numbers 212, 213, 214 are re-ordered to start by identity
operation.
- drop 0001-Fix-CMakeLists.txt.patch (upstream)
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Fri Feb 28 22:47:09 UTC 2020 - andy great <andythe_great@pm.me>
- Fix "env-script-interpreter" rpmlint warning
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Fri Feb 28 21:55:07 UTC 2020 - andy great <andythe_great@pm.me>
- Clean spec file.
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Thu Feb 13 03:56:08 UTC 2020 - Stefan Brüns <stefan.bruens@rwth-aachen.de>
- Build and package python3 bindings.
- Switch to cmake build, autoconf will be removed in the
next version.
* Add 0001-Fix-CMakeLists.txt.patch
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Thu Feb 13 02:36:20 UTC 2020 - Stefan Brüns <stefan.bruens@rwth-aachen.de>
- Update to version 1.14.1
* Version number increment just to release pypi package.
- Update to version 1.14
* Improvement against cyclic point change over applying
standardizaion repeatedly.
- Update to version 1.13
* Fix Issue#57 of SeekPath: Standardizations of choices of a,b,c
axes for Cmma (67), Ccca(68), Ibca(73), Imma(74) were fixed.
For monoclinic systems, lengths of non-unique axes are now
checked by an exhaustive way.
* Issue#79: Treatment of ir-kpoint search for special cases with
three fold rotation (e.g., hexagonal or primitive FCC).
- Update to version 1.12.2
* Minor release for memory leak fix (PR#71).
- Update to version 1.12.1
* Bug fix of PR #70. #include <stddef.h> is inserted. In
principle, this line is necessary to compile.
- Update to version 1.12.2
* After this minor version, addition of new features will be
stopped until version 2.0 will be released.
* Experimental support of site symmetry symbols.
* Comparisons of basis vector lengths are more carefully done
for letting them work for different computer architectures to
treat very small numerical different that is close to the
machine precision.
* Similarly, MOD-Z operation (bring values x inside the rage of
0<= x < 1) is now done considering the difference of machine
precision.
* To enable dense k-point mesh sampling, integer types of
variables that represent grid point indices were changed from
int to size_t.
- Update to version 1.11.2
* Bug fix. Again, origin shift was still not correctly computed
when the standardized basis vectors are rotated in this method
to find most similar choice of basis vectors to the idealized
ones.
- Update to version 1.11.1
* Bug fix. Origin shift was not correctly computed when the
standardized basis vectors are rotated in this method to find
most similar choice of basis vectors to the idealized ones.
This bug affected to 'origin_shift' and 'std_positions' in
spglib dataset and the functions 'spg_standardize_cell',
'spg_find_primitive', and 'spg_refine_cell'.
- Update to version 1.11.0
* This looks for a similar choice of starndardized basis vectors
to that of idealized starndardized basis vectors among those
generated by proper symmetry operations.
* This computes a rigid rotation matrix introduced
in the idealization step. The rotation is made to agree a-axes
and a-b planes between systems before and after idealization.
- Update to version 1.10.4
* Collection of minor fixes.
A text on spglib algorithm is prepared for this version. This
text will be available soon at arXiv. To be consistent between
text and code, the code refactoring was made.
- Update to version 1.10.3
* New algorithm to search translation part of space group
operation is implmented by Michael Lamparski to improving the
search speed especially for large unit cell systems. For this,
new files 'overlap.*' are added and so the version number is
incremented.
- Update to version 1.10.2
* Automake didn't work due to the lack of determination.{c,h}
lines. This was fixed.
- Update to version 1.10.1
* A large refactoring was made to replace the outer-most
iteration loop of symmetry search algorithm to a new file
'determination.c'.
* These routines had accessed directly to a function close to
spacegroup.c. Now these are replaced by passing through
'get_dataset'.
- Update to version 1.10.0
* 'mapping_to_primitive' and 'std_mapping_to_primitive' in the
spglib dataset are put available on the spglib
document. 'spg_get_hall_number_from_symmetry' function
('get_hall_number_from_symmetry' method for python) is also
- Update to version 1.9.10
* Pure translation search is made faster using a property of
group, which is significantly effective for supercells with
large multiplicity.
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Wed Dec 21 09:53:23 UTC 2016 - tittiatcoke@gmail.com
- Initial package based on 1.9.9
