Summary of releases
Contents
Summary of releases#
v2.1.0 (10 Sep. 2023)#
This minor release includes a lot of improvements in build system and CI.
Documentation and examples#
[#242] - Update examples in C and Fortran
[#245] - Readthedocs
[#246] - Clean up and documentation fix
[#253] - Update documentation link
[#263] - Redirect GitHub pages to Read the Docs
[#265] - Clarify non-collinear magmoms in Python interface
[#283] - Document behavior for type-II magnetic crystal structure
[#322] - Add citation info
Fixes (layer group)#
Fixes (magnetic space group)#
[#267] - Validate type of MSG
C codebase Refactoring#
Fortran interface#
Build system improvement#
[#210] - Improve cmake build
[#215] - Fix pre-commit
[#233] - Cmake refactoring
[#260] - Fix #191 again
[#266] - Add rpm spec file
[#270] - Fix codecov package dependency
[#272] - Fedora packaging maintainence
[#274] - [Temp] Disable intel toolchain
[#279] - Various cmake cleanups
[#300] - tests: Refactor testing framework
[#302] - Silence C warning “arrays with different qualifiers”
[#304] - Set C standard to C11
[#309] - Add pytests to ctest
Python packaging improvement#
CI and releasing#
[#241] - Improvre pre-commit and github action
[#250] - Use tag format for PyPi action
[#254] - Include an autoreleaser
[#275] - Change PyPI publishing to
Trusted publishing
[#280] - fix: Hotfix Fedora CI
[#285] - ci: Use container with pre-installed toolchains
[#286] - Add windows and macos CI
[#287] - Refactor Github CI
[#294] - ci: Silence codecov until all coverage tests are uploaded
[#306] - ci: Add concurrency to GH actions
[#307] - ci: Switch to native pip instead of conda
[#315] - Various fixes
[#319] - Fix python 3.12 CI
[#320] - Fix target branch for packit
[#321] - Fix: build wheel workflow
Misc#
[#207] - Add benchmark for
get_symmetry_dataset
V2.0.2 (6 Nov. 2022)#
V2.0.1 (31 Aug. 2022)#
Fix magnetic tolerance for judging type-II MSG (#187)
Release v2.0 and future plan#
This release contains functions to search magnetic space group types which are
provided as experimental features. The behaviours of these magnetic related
functions (*_magnetic_*
) with respect to the tolerance parameter (symprec
or
mag_symprec) may be changed in the future.
We are planning to separate irreducible k-points search from spglib. At spglib version 4.0, those functions will be removed if we succeed to provide an alternative package (hopefully with better functionalities) until then.
C functions and structures#
SpglibSpacegroupType
structure#
Add
hall_number
member at version 2.0Used as return value of
spg_get_spacegroup_type
andspg_get_spacegroup_type_from_symmetry
spg_get_spacegroup_type_from_symmetry
#
New at version 2.0
Replacement of
spg_get_hall_number_from_symmetry
spg_get_symmetry_with_site_tensors
#
Experimental: new at version 2.0
spg_get_magnetic_dataset
#
Experimental: new at version 2.0
spg_get_magnetic_symmetry_from_database
#
Experimental: new at version 2.0
spg_free_magnetic_dataset
#
Experimental: new at version 2.0
spg_get_magnetic_spacegroup_type_from_symmetry
#
Experimental: new at version 2.0
spg_get_hall_number_from_symmetry
#
Deprecated at version 2.0
Will be removed at version 3.0
spgat_get_symmetry_with_collinear_spin
#
Deprecated at version 2.0
Will be removed at version 3.0
Will be replaced by
spgms_get_symmetry_with_collinear_spin
spg_get_ir_reciprocal_mesh
#
Plan to make it deprecated at version 3.0
spg_get_stabilized_reciprocal_mesh
#
Plan to make it deprecated at version 3.0
Python interface#
get_symmetry
#
get_symmetry with
is_magnetic=True
is deprecated at version 2.0. Useget_magnetic_symmetry
for magnetic symmetry search.As of version 2.0, the behavior of
get_symmetry
with zero magmoms (corresponding to type-II MSG) is changed. When all magmoms are zero, the newerget_symmetry
returns the same spatial symmetry withtime_reversal=True
andtime-reversal=False
. This doubles the size of symmetry operations compared to the previous version.
get_spacegroup_type
#
hall_number
member is added at version 2.0.
get_spacegroup_type_from_symmetry
#
New at version 2.0
Replacement of get_hall_number_from_symmetry
get_magnetic_symmetry
#
Experimental: new at version 2.0
get_magnetic_symmetry_dataset
#
Experimental: new at version 2.0
get_magnetic_spacegroup_type
#
Experimental: new at version 2.0
get_magnetic_symmetry_from_database
#
Experimental: new at version 2.0
get_hall_number_from_symmetry
#
Deprecated at version 2.0
Will be removed at version 3.0
Will be replaced by
get_spacegroup_type_from_symmetry
get_ir_reciprocal_mesh
#
Plan to make it deprecated at version 3.0