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ChangeLog
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2022-08-09 Atsushi Togo <[email protected]>
* This ChangeLog is obsolete.
New releases are presented at https://spglib.github.io/spglib/releases.html.
Detailed changes are found in git-log.
2022-05-06 Atsushi Togo <[email protected]>
* Version 1.16.5
Bug fix of issue #157.
2022-05-05 Atsushi Togo <[email protected]>
* Version 1.16.4
Maintenance release including many minor fixes and improvements.
2021-12-8 Atsushi Togo <[email protected]>
* Version 1.16.3
Just to deploy source code to PyPI.
2021-08-10 Atsushi Togo <[email protected]>
* Version 1.16.2
Collection of fixes and improvements.
* PR #130 by odidev
Github workflow to build PyPI wheels.
* PR #124 by site-g
Fix wyckoff position database.
* PR #120 by site-g
Fix Delaunay reduction.
* PR #119 by dmt4
Improvements of fortran interface.
* PR #117 by Jonas-Finkler
Added standardize_cell to fortran interface.
2021-01-29 Atsushi Togo <[email protected]>
* Version 1.16.1
Bug fix of fortran wrapper.
2020-07-30 Atsushi Togo <[email protected]>
* Version 1.16
Minor update. Symmetry operations in spg_database.c for
Hall numbers 212, 213, 214 are re-ordered to start by identity
operation.
2020-04-28 Atsushi Togo <[email protected]>
* Version 1.15.1
Critical bug fix for collinear spin symmetry.
* src/spin.c (get_operations):
Collinear spin symmetry was wrongly handled. This was fixed at
commit bf954039.
2020-04-17 Atsushi Togo <[email protected]>
* Version 1.15
'crystallographic_orbits' was added to SpglibDataset by Lauri Himanen.
Rust interface was implemented by Seaton Ullberg.
2019-07-30 Atsushi Togo <[email protected]>
* Version 1.14.1
Version number increment just to release pypi package.
2019-07-30 Atsushi Togo <[email protected]>
* Version 1.14
Improvement against cyclic point change over applying
standardizaion repeatedly. More specifically, when we have an
input crystal structure, we standardize it by spglib then we may
get another structure. We apply the standardization again to this
standardized structure and we get another structure. Some people
may expect after several iteration, the input and output
structures become same. This version provides some improvement on
this. But unfortunately it could not be perfect, for example, this
can be not working for crystal structures having special metrics
given in the table of Euclidean normalizer section of ITA.
2019-07-02 Atsushi Togo <[email protected]>
* Version 1.13
* src/spacegroup.c (match_hall_symbol_db_ortho, match_hall_symbol_db_monocli):
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 a
exhaustive way.
* src/kpoint.c (check_mesh_symmetry):
Issue#79: Treatment of ir-kpoint search for special cases with three fold
rotation (e.g., hexagonal or primitive FCC).
2019-02-06 Atsushi Togo <[email protected]>
* Version 1.12.2
Minor release for memory leak fix (PR#71).
2019-01-30 Atsushi Togo <[email protected]>
* Version 1.12.1
* src/spglib.h:
Bug fix of PR #70. #include <stddef.h> is inserted. In principle,
this line is necessary to compile.
2019-01-29 Atsushi Togo <[email protected]>
* Version 1.12.0
After this minor version, addition of new features will be stopped
until version 2.0 will be released.
* src/sitesym_database.c (ssmdb_get_site_symmetry_symbol):
Experimental support of site symmetry symbols.
* src/pointgroup.c:
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.
* src/mathfunc.c (mat_Dmod1):
Similarly, MOD-Z operation (bring values x inside the rage of 0<=
x < 1) is now done considering the difference of machine
precision.
* src/kpoint.c (kpt_get_irreducible_reciprocal_mesh):
To enable dense k-point mesh sampling, integer types of variables
that represent grid point indices were changed from int to size_t.
But to support current functions with the same API, adapters were
written for these functions (having 'dense' in their function
names until v2.0 will be released) and currently they are working
in the same way as before. Finally the API change will be realized
at the v2.0
2018-12-07 Atsushi Togo <[email protected]>
* Version 1.11.2
* src/refinement.c (find_similar_bravais_lattice):
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. 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'. Although there
existed this bug, tests unfortunately passed. So a new test to
check Wyckoff positions consistency was added to find possible
bugs related to origin shift because this bug was found by getting
wrong Wyckoff positions reported by a user.
2018-11-12 Atsushi Togo <[email protected]>
* Version 1.11.1
* src/refinement.c (find_similar_bravais_lattice):
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'.
2018-11-09 Atsushi Togo <[email protected]>
* Version 1.11.0
* src/refinement.c (find_similar_bravais_lattice):
This looks for a
similar choice of standardized basis vectors to that of idealized
standardized basis vectors among those generated by proper
symmetry operations.
* src/refinement.c (measure_rigid_rotation):
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.
2018-08-01 Atsushi Togo <[email protected]>
* 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.
2018-01-13 Atsushi Togo <[email protected]>
* Version 1.10.3
* src/overlap.c:
New algorithm to search translation part of space group operation
is implemented 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.
2017-12-13 Atsushi Togo <[email protected]>
* Version 1.10.2
* src/Makefile.am:
Automake didn't work due to the lack of determination.{c,h}
lines. This was fixed.
2017-10-27 Atsushi Togo <[email protected]>
* Version 1.10.1
* src/spglib.c (get_dataset):
A large refactoring was made to replace the outer-most iteration
loop of symmetry search algorithm to a new file 'determination.c'.
* src/spglib.c (spg_get_schoenflies,spg_get_international):
These routines had accessed directly to a function close to
spacegroup.c. Now these are replaced by passing through
'get_dataset'.
2017-10-22 Atsushi Togo <[email protected]>
* 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
available on the spglib document.
2017-10-02 Atsushi Togo <[email protected]>
* Version 1.9.10
Many minor fixes and updates after many months from v1.9.9.
* src/symmetry.c (search_pure_translations):
Pure translation search is made faster using a property of
group, which is significantly effective for supercells with large
multiplicity.
2016-12-14 Atsushi Togo <[email protected]>
* Version 1.9.9
* src/kpoint.c:
'get_ir_reciprocal_mesh' was supported to work with mesh numbers
that are consistent with symmetry. Now this function somehow
supports when mesh numbers are symmetrically broken.
2016-12-09 Atsushi Togo <[email protected]>
* src/symmetry.c:
static variable of 'angle_tolerance', 'sym_set_angle_tolerance',
'sym_get_angle_tolerance' were removed toward letting it
thread-safe. Now 'angle_tolerance' is passed as an argument to
many functions in spglib.
2016-11-02 Atsushi Togo <[email protected]>
* Version 1.9.8
* src/cell.c (cel_is_overlap_with_same_type):
'cel_is_overlap_with_same_type' is implemented to check
overlapping of atoms along with checking atom type
agreement. Using this, atoms that have about the same position but
with different types can be separately handled.
2016-10-19 Atsushi Togo <[email protected]>
* Version 1.9.6
Collection of minor fixes.
* src/cell.c (cel_set_cell):
Reduced atomic positions of the input cell are initialized by
their moving in the range between -0.5 and 0.5. The cell shape is
kept unchanged but this may need to be considered to handle some
extreme case in the future.
2016-09-05 Atsushi Togo <[email protected]>
* Version 1.9.5
* src/spglib.h (SpglibError):
'spg_get_error_code' and 'spg_get_error_message' were made to
handle a few types of internal errors.
* src/spglib.c, src/cell.c (cel_any_overlap_with_same_type):
To check overlap of atoms, 'cel_any_overlap' and
'cel_any_overlap_with_same_type' were implemented. The former
doesn't check atomic type but the later does. Currently this check
is done before symmetry search and the later is used for
it. Therefore overlap of different types of atoms is allowed.
2016-05-06 Atsushi Togo <[email protected]>
* Version 1.9.4
* src/spglib.h (SpglibDataset):
The member of SpglibDataset, 'setting', is renamed to 'choice',
and 'pointgroup_number' is removed.
* src/cell.c (get_overlap_table):
Fix unexpected behavior. This might happen in a rare case with
large tolerance.
2016-04-28 Atsushi Togo <[email protected]>
* src/spglib.c (spg_get_spacegroup_type):
Arithmetic crystal class number and symbol are returned. Python
interface 'get_spacegroup_type' was created.
* src/spglib.c (get_dataset):
* src/site_symmetry.c (ssm_get_exact_positions, set_exact_location):
Two iterative loops are implemented. The outer one is in
get_dataset, and the inner one is in ssm_get_exact_positions.
Each site-symmetry is checked in set_exact_location. In the inner loop,
symmetry tolerance is controlled until all site-symmetries become
reasonable. If the inner loop finally fails, the symmetry
tolerance in the outer loop is reduced and the symmetry search
starts from the beginning.
2016-04-17 Atsushi Togo <[email protected]>
* Version 1.9.2
* src/symmetry.c (get_lattice_symmetry):
The treatment after the condition, order of point symmetry
becomes larger than 48, is found was bad and it induced
segfault. It is fixed and a better treatment for angle_tolerance
is implemented as an iterative method.
* src/spglib.c (spg_delaunay_reduce):
spg_delaunay_reduce is made as an interface to the Delaunay
reduction.
* src/spacegroup.c (search_spacegroup):
A check if excess symmetry operations are found for a primitive
cell is inserted by watching its point group. This made the
algorithm of database matching safer.
2016-04-11 Atsushi Togo <[email protected]>
* src/delaunay.c:
lattice.{c,h} are renamed to delaunay.{c.h},
respectively. Function names in them, *get_smallest_lattice, are
changed to *delaunay_reduce.
2016-04-06 Atsushi Togo <[email protected]>
* Version 1.9.1
This is a minor update. Only a small notable change is in the
python wrapper, where for crystal structure, now a tuple format
can be sued.
2015-12-20 Atsushi Togo <[email protected]>
* Version 1.9.0
Pyspglib was considered as a special extension of spglib, but now
it starts to be a part of spglib as a usual extension. Therefore
the package name is changed to spglib, and this python wrapper
will be maintained to work at every update of c-spglib.
Scripts for pypi and conda package environments are prepared in
python wrapper by a lot of help from Paweł T. Jochym.
In previous versions, tests were in the test directory and space
group numbers were checked for many POSCARs by using combination
of ruby-spglib and shell script. Now a similar test is written in
a form of python unit test in the 'python' directory. Previous
'test' directory is renamed to 'ruby' and the POSCARs were moved
under the 'python/test' directory.
2015-12-13 Atsushi Togo <[email protected]>
* Version 1.8.3
* src/version.h:
Made functions to return spglib version number,
'spg_get_major_version()', 'spg_get_minor_version()',
'spg_get_micro_version()' in 'spglib.c'. This version number is
stored in 'version.h'.
2015-08-19 Atsushi Togo <[email protected]>
* Version 1.8.2.2
* src/spglib.c (is_rhombohedral):
Regardless of rhombohedral or hexagonal setting, a primitive
rhombohedral is found when using finding primitive cell functions.
2015-08-03 Atsushi Togo <[email protected]>
* Version 1.8.2.1
* src/spacegroup.c (spa_transform_to_primitive):
Bug fix of transformation matrix with centering. The side to be
multiplied was wrong.
* Version 1.8.2
* k-points and tetrahedron method
k-point grid definitions are separated to 'kgrid.c'.
'kgrid.{c,h}' and 'tetrahedron_method.{c,h}' are moved to a new
git repository of kspclib (https://github.com/atztogo/kspclib).
Tetrahedron method related spglib-APIs are removed.
* Choice of triclinic basis vector directions is implemented and
the definition is written in the document.
2015-07-09 Atsushi Togo <[email protected]>
* Version 1.8.1
In SpglibDataset, definitions of transformation matrix and origin
shift are changed, member names of '*brv_*' are changed to
'*std_*', and the members, pointgroup_number and
pointgroup_symbol, are added.
New function 'spg_standardize_cell' is implemented. This can also
give 'standardized primitive cell' with 'to_primitive =
1'.
Due to change of internal implementation, the order of symmetry
operations obtained can be different from the recently released
versions, but the set is the same.
2015-06-25 Atsushi Togo <[email protected]>
* Version 1.8
Relatively large code refactoring was made. Especially
'primitive.c' was changed a lot.
Write license statement (New BSD) in the source codes.
* src/spglib.c:
A new function 'spg_find_standardized_primitive' is
implemented. This function allows to create a primitive cell from
the obtained standardized conventional unit cell with
transformation using pre-determined choice of centring basis
vectors.
2015-06-15 Atsushi Togo <[email protected]>
* Version 1.7.4
Wyckoff position database for rhombohedral cell was
wrong. Probably this bug was hidden by the previous default choice
of basis vectors but from version 1.7.3 it became revealed.
2015-06-14 Atsushi Togo <[email protected]>
* src/sitesym_database.c
Bug in database of hP of rhombohedral was fixed. This bug was
affected after version 1.7.3. 'make_Wyckoff_db.py' is fixed and
then the database in 'sitesym_database.c' is recreated by
make_Wyckoff_db.py.
2015-04-06 Atsushi Togo <[email protected]>
* Version 1.7.3
2015-04-05 Atsushi Togo <[email protected]>
* src/triplet_kpoint.{c,h}:
Code to handle triplets of kpoints was separated from
kpoint.c. Detail of functions was revisited and modified, e.g.,
taking modulo of grid address is now included in
get_grid_point_double_mesh in most cases. This is probably safe
change, but may induce some tricky bug, which has to be
remembered. kpt_get_grid_point should be moved to spglib.c with
calling kpt_get_grid_point_double_mesh someday soon. It is noted
here for not forgetting that get_third_q_of_triplets_at_q in
triplet_kpoint.c might be written better around the point using
mat_modulo_i3. In triplet_kpoint.c, mat_modulo_i3 is used only
here, so eliminating this can move mat_modulo_i3 to kpoint.c as a
local function as before.
2015-04-03 Atsushi Togo <[email protected]>
* src/spacegroup.c (match_hall_symbol_db_ortho):
Change the convention of lengths of basis vector preference to:
a < b < c for hall number 290 and a < c < b for 291 or
a < b < c for hall number 291 and a < c < b for 290,
to preserve a < b convention found in Parthe et al, Journal of
Alloys and Compounds, 197 (1993) 291-301.
2015-03-31 Atsushi Togo <[email protected]>
* src/spacegroup.c (match_hall_symbol_db_ortho):
Fix choice of lengths of basis vectors in orthorhombic Pbca. There
are two choices for Pbca. The basis vectors can be chosen so as to
a < b < c or b < a < c, which correspond to these two choices,
respectively. The correspondence can be flipped, i.e., in a case,
a < b < c for hall number 290 and b < a < c for 291, but in some
other case, a < b < c for hall number 291 and b < a < c for 290.
2015-03-20 Atsushi Togo <[email protected]>
* src/hall_symbol.c (find_hall_symbol):
A critical bug was found in version 1.7.2, where origin shift was
given for the primitive cell but not for the Bravais lattice. This
was fixed. The version 1.7.2 was removed from the download site
and temporary 1.7.3-pre is put on the download site.
2015-03-08 Atsushi Togo <[email protected]>
* Version 1.7.2
* src/niggli.*:
Routine of Niggli cell reduction is imported from
https://github.com/atztogo/niggli.
2015-02-24 Atsushi Togo <[email protected]>
* src/spacegroup.c (get_symmetry_settings):
Monoclinic lattice vectors are chosen as |a| < |c| with b as the
unique axis. This is achieved by get_Delaunay_reduction_2D.
* src/lattice.c (get_Delaunay_reduction_2D):
2D Delaunay reduction is implemented based on that of 3D.
* src/lattice.c (lat_smallest_lattice_vector_2D):
Create an interface to access 2D Delaunay reduction.
2015-02-11 Atsushi Togo <[email protected]>
* Version 1.7.1
There are minor changes to make functions robust and code clean.
* src/spglib.c
spg(at)_get_symmetry_with_collinear_spin is changed to return
equivalent atoms.
spg_get_international and spg_get_schoenflies call iterative
routine to determine space group type.
* src/primitive.h:
Primitive structure is defined. This is expected to make routines
related to primitive cell comprehensive. Memory for a pointer of
the Primitive variable may be allocated using prm_alloc_primitive
and freed by prm_free_primitive.
* src/spacegroup.c:
spa_get_spacegroup was replaced by iterative routine and now
returns a Primitive structure.
2014-11-19 Atsushi Togo <[email protected]>
* Version 1.7
Space group operations for non-standard setting can be determined
using spg_get_dataset_with_hall_number. To achieve this, many
lines are added and changed. Due to the big change of the code,
there may be bugs, and maybe it's safer to wait for a while to use
this version for mission critical systems.
Two important changes are:
* src/spglib.c (spg_get_dataset_with_hall_number)
In space group type determination, Hall symbol serial number can
be specified.
* src/spglib.h (SpglibDataset)
Crystallographic setting information is stored in
'setting'. Symmetrized and standardized crsytal structure is stored
in 'n_brv_atoms', 'brv_lattice', 'brv_types', and 'brv_positions',
which are the same information obtained using 'spg_refine_cell',
except that non-standard setting can be specified in
'spg_get_dataset_with_hall_number'.
2014-10-16 Atsushi Togo <[email protected]>
* Version 1.6.4
* src/refinement.c (refine_cell):
An iterative approach is implemented for refine_cell.
2014-09-12 Atsushi Togo <[email protected]>
* Version 1.6.3
* src/primitive.c:
Atom type is checked in finding a primitive cell. This enables to
handle different types of atoms that locate at the same position.
for the case of an automatically generated crystal structure data
from a fractional occupancy, etc.
* Version 1.6.2
Minor bug fixes.
* src/spglib.c (spg_get_symmetry_from_database):
An API to access space group operations database is implemented.
2014-08-04 Atsushi Togo <[email protected]>
* Version 1.6.1:
* src/{refinement.*,primitive.*,spglib.c}
Fix symmetry finding bug for supercell that has lower point group
than the primitive cell.
* src/spglib.*
New functions of spg_get_spacegroup_type and
spg_get_grid_point. The former offers direct access to space
group type database using hall symbol number. The later performs
converting grid address to grid point index on the reciprocal
mesh.
* pyspglib update.
2014-02-17 Atsushi Togo <[email protected]>
* Version 1.6.0:
* src/spglib.c (spg_get_spacegroup_type):
A function is made for accessing space-group-type database.
2014-01-07 Atsushi Togo <[email protected]>
* src/tetrahedron_method.*:
Tetrahedron method is implemented. Example is found in the example
directory.
2013-09-10 Atsushi Togo <[email protected]>
* Version 1.5.2:
* kpoint.c (kpt_relocate_BZ_grid_address):
New function kpt_relocate_BZ_grid_address is implemented in
kpoint.c. k-points on the mesh of the reciprocal primitive lattice
are relocated to fit in the Brillouin zone. To treat
translationally equivalent k-points, the memory space of
bz_grid_address[prod(mesh + 1)][3] is required. bz_map[prod(mesh
* 2 - 1)] is used to map k-points on the expanded k-space where
the shape is same as the reciprocal primitive lattice but the size
along each lattice vector is multiplied by mesh * 2 - 1. BZ zone
is included in this expanded k-space, so the bz_map can hold the
location of relocated k-points. Irreducible k-points are stored
from 0 to index of prod(mesh) - 1 in bz_grid_address in the same
order of grid_address, and the translationally equivalent k-points
are stored after that. Fast indexing of the location of relocated
k-points can be executed using bz_map with similar way to usual
grid_address scheme.
* kpoint.c (kpt_get_BZ_triplets_at_q):
New function kpt_get_BZ_triplets_at_q is implemented using
relocate_BZ_grid_address. This generates a set of triplets that
cleanly fit in BZ.
2013-09-10 Atsushi Togo <[email protected]>
* kpoint.c:
Remove get_triplets_reciprocal_mesh and
extract_triplets_reciprocal_mesh_at_q. Add
get_grid_triplets_at_q. This function treats q-points on boundary
correctly.
* spglib.c (spg_get_symmetry):
Previously symmetry operations were obtained by sym_get_operation.
Now it is changed so that they are extracted from spglib_dataset.
2013-04-16 Atsushi Togo <[email protected]>
* symmetry.c (get_operation):
In some case, get_space_group_operation returns more than 48
symmetry operations for a primitive cell. To avoid this, an
iterative approach, which is just reducing tolerance gradually to
achieve number of symmetry operations <= 48, is implemented.
* symmetry.c:
In the symmetry operation search, rot[] and trans[] were used. Now
they are replaced by Symmetry *symmetry in symmetry.c.
2013-04-14 Atsushi Togo <[email protected]>
* Fortran interface given by Dimitar Pashov:
The new fortran interface is given by Dimitar Pashov, which is
much safer than the previous one. The new fortran interface, its
example, and makefile are found in the example directory as
spglib_f08.f90, example_f08.f90 and Makefile_f08.
* spglib.h, spglib.c, kpoint.h, kpoint,c:
Symprec parameter was removed from spg_get_stabilized_reciprocal_mesh.
2013-01-28 Atsushi Togo <[email protected]>
* spglib.c, spglib_f.c:
Pointed out by Michael Rutter that the length of characters of
space-group type symbol (International table) was wrong in
spglib_f.c. That of Schoenflies symbol was also found wrong. The
former and latter were fixed as from 21 to 11 and from 10 to 7,
respectively.
2012-10-10 Atsushi Togo <[email protected]>
* Version 1.3
Rethink algorithms to search symmetry operations for speed-up and
stability. Many small modifications are applied. Some parts of the
codes that look unnecessary were removed but this change might
make the code unstable.
* symmetry.c (get_translation):
Improve OpenMP efficiency. Number of atoms to enable OpenMP
concurrency is set as 1000 (NUM_ATOMS_CRITERION_FOR_OPENMP).
2012-10-09 Atsushi Togo <[email protected]>
* symmetry.c (sym_get_pure_translation, get_translation):
In 'sym_get_pure_translation', iterative approach to search
pure_translation was employed. But 'sym_get_pure_translation' was
only used from two functions in primitive.c. In these two
functions, tolerance is iteratively reduced when the search
fails. Because there is no need to do iteration twice, the
iteration part in 'sym_get_pure_translation' was removed.
* primitive.{c,h}:
'get_primitive_with_pure_translation' was replaced by
'get_primitive_and_pure_translation'. The former was only used
from 'get_operation' in symmetry.c and the iterative approach was
implemented in 'get_operation'. The iterative part was moved into
'get_primitive_and_pure_translation'.
The Primitive structure was defined in primitive.h. This just
packs Cell * primitive_cell and VecDBL * pure_trans. The Primitive
structure is only used in 'get_operation' in symmetry.c and
'(prm_)get_primitive_and_pure_translation' in primitive.c.
2012-10-08 Atsushi Togo <[email protected]>
* spacegroup.c (get_hall_number_local_iteration):
REDUCE_RATE to reduce number of symmetry operations is changed
from 0.2 to 0.95. Symmetry operations depend on tolerance
delicately.
* Remove many lines of debug_print:
Now to follow the flow is more important than to see the
detailed behavior of implementation.
2012-10-03 Atsushi Togo <[email protected]>
* Version 1.2.5
* primitive.c:
Separate out get_primitive_with_mapping_table from
prm_get_primitive_with_mapping_table. Rename
prm_get_primitive_with_all to
get_primitive_with_pure_translation.
In get_primitive_with_pure_translation, it was
if (pure_trans->size > 0)
but not it was fixed to
if (pure_trans->size > 1)
not to search primitive cell when pure_trans->size == 1.
2012-10-01 Atsushi Togo <[email protected]>
* Version 1.2.4
* kpoint.c (get_ir_reciprocal_mesh):
In spglib, k-point grid is indexed as, for example,
0 1 2 3 4 5 6 -5 -4 -3 -2 -1
for 12 points mesh. Now the different index style such as
0 1 2 3 4 5 -6 -5 -4 -3 -2 -1
is activated by CFLAGS='-DGRID_BOUNDARY_AS_NEGATIVE' before
running configure script at the compilation time.
* symmetry.c (get_operation):
In the iterative reduction of tolerance of primitive cell search,
pure_trans was searched by a fixed tolerance rather than the
reduced one. This is fixed to use the reduced tolerance at each
iteration.
2012-08-13 Atsushi Togo <[email protected]>
* Version 1.2.3
* symmetry.c (is_identity_metric):
To check identity of metric tensors, too small angle induces
numerical size error, so if the dtheta is calculated smaller than
1e-6, automatically set the angles be identical.
* spacegroup.c (get_hall_number_local_iteration):
Implementation of iterative reduction of symmetry tolerance to
search symmetry operation to get Hall symbol is separated as the
function get_hall_number_local_iteration and the tolerance
reduction rate of REDUCE_RATE is changed from 0.2 from 0.95.
2012-07-17 Atsushi Togo <[email protected]>
* Version 1.2.2
* lattice.c (get_centering):
Transformation A-centring monoclinic lattice to C-centring
monoclinic lattice preserving b-axis is not well handled and now
the matrix 'monocli_a2c' is used for it.
2012-07-14 Atsushi Togo <[email protected]>
* Version 1.2.1
* pointgroup.c (laue_one_axis):
Transformation matrix is expected to be always positive, but it
was not correctly implemented.
2012-05-28 Atsushi Togo <[email protected]>
* refinement.c (reduce_symmetry_in_frame):
Fix memory leak by freeing lattice_trans.
2012-04-26 Atsushi Togo <[email protected]>
The numbering of the hall symbol is included in the 'struct
SpglibDataset'. This starts from 1 to 530.
2012-04-25 Atsushi Togo <[email protected]>
* spglib.c, spglib.h:
To find symmetry with angle tolerance, for spg_* functions,
respective spgat_* functions are prepared. In the spgat_*
functions, the last variable is the angle tolerance (in degrees).
* symmetry.c:
The way to find lattice symmetry is changed. Now a new static
variable, 'angle_tolerance', can be used for the tolerance of
angle. Therefore the non-diagonal elements of metric tensor are
directly compared with this angle. 'angle_tolerance' can be
accessed via 'sym_set_angle_tolerance' inside spglib. However the
default behavior does not use the angle tolerance. In the default
behavior, averaged_lattice_vector_length * sin(delta_theta) is
compared with usual 'symprec'. The default behavior is invoked
when 'angle_tolerance' has negative value. These are implemented
in 'is_identity_metric' in symmetry.c.
2012-04-12 Atsushi Togo <[email protected]>
* lattice.c (get_centering):
Correction matrix for I-centring monoclinic was implemented.
2012-03-03 Atsushi Togo <[email protected]>
* primitive.c:
The functions of 'prm_get_current_tolerance',
'set_current_tolerance' and the value of static double
current_tolerance were introduced in 'primitive.c'. These are used
to return reduced tolerance value that is iteratively determined
in 'prm_get_primitive_with_mapping_table'.
The iterative technique is used in several parts to obtain
possible primitive cell parameters by reducing symmetry
tolerance. Only in 'get_overlap_table' in 'primitive.c', the
iterative technique is used with reducing and increasing the
tolerance, i.e., in the other parts, only reducing.
2012-03-02 Atsushi Togo <[email protected]>
* Version 1.1.2
* refinement.c, primitive.c, symmetry.c:
Modifications at many small parts of the code for improve
robustness with large symmetry tolerance values.
2012-02-28 Atsushi Togo <[email protected]>
* primitive.c (get_overlap_table):
Simplify the algorithm for search overlapping table. The new
algorithm is as follows: Symmetry tolerance monotonically
decreases by REDUCE_RATE = 0.95 when the search is failed. When
number of overlapping atoms is found smaller than the ratio of
number of atoms between original and primitive cells, the symmetry
tolerance is doubled. For this algorithm, 'check_overlap_table'
function was implemented.
2012-02-09 Atsushi Togo <[email protected]>
* spin.{c,h}:
'spin.{c,h}' are added. Colliear spins on atoms are employed as
additional constraints to search symmetry. The API is
'spg_get_symmetry_with_collinear_spin'. (reduce_symmetry_in_frame):
Bug fix to get refined symmetry operations. When the original cell
is not primitive and the lattice symmetry is lower than that
primitive lattice, the symmetry of primitive has to be
reduced to those belongs to the lower symmetry. But this was not
correctly done.
2011-10-05 Atsushi Togo <[email protected]>
* spglib.c (spg_get_pointgroup):