2011-09-30  Atsushi Togo  <atz.togo@gmail.com>

	* site_symmetry.c (get_Wyckoff_notation):

	Bug fix of assignment of Wyckoff letters
	'sitesym_database.c' is compressed. Now only the first element of
	'coordinates' is used to aasign a Wyckoff letter.

2011-08-09  Atsushi Togo  <atz.togo@gmail.com>

	* symmetry.c (sym_get_pure_translation):

	Iterative reduction of symmetry tolerance to find pure
	translations is implemented as well as different parts.

2011-07-29  Atsushi Togo  <atz.togo@gmail.com>

	* kpoint.c, kpoint.h:

	symmetry_kpoint.c and symmetry_kpoint.h are renamed as kpoint.c
	and kpoint.h, respectively.

2011-07-06  Atsushi Togo  <atz.togo@gmail.com>

	* site_symmetry.c:

	A set of equivalent atoms is returned. It is accessible
	through spg_get_dataset. (spglib-1.0.7)

2011-07-05  Atsushi Togo  <atz.togo@gmail.com>

	* site_symmetry.c, sitesym_database.c, spglib-1.0.6:

	Newly added two source files (and also *.h). The part related to
	site symmetry in refinement.c is moved to site_symmetry.c. Wyckoff
	position determination is implemented in site_symmetry.c and the
	database is in sitesym_database.c. The pointers in the structure
	SpglibDataset are made free by calling spg_free_dataset. It was
	difficult to implement Wyckoff position determination without
	Yusuke Seko's formated crystallographic database. I appreciate his
	kind offer. (spglib-1.0.6)

	* primitive.c (prm_get_primitive):

	The function is modified to return mapping table from input cell
	to primitive cell as the first argument.

2011-06-18  Atsushi Togo  <atz.togo@gmail.com>

	* symmetry.c:

	OpenMP is included to search translations with each rotation.
	Compilation with gcc is achived by '-lgomp' and '-fopenmp'.

	* refinement.c:

	Performance tuning was made for 'get_refined_symmetry_operations'.

2011-06-18  Atsushi Togo  <atz.togo@gmail.com>

	* refinement.c:

	In 'ref_get_refined_symmetry_operations', it was forgotten to
	consider origin shift to obtain symmetry operations from
	database. This is fixed by modifying translations in
	'set_translation_with_origin_shift'.

2011-06-15  Atsushi Togo  <atz.togo@gmail.com>

	* spglib-1.0.4:

	The new version of spglib is released. To the next version,
	implementation of Wyckoff positions is planed.


2011-06-15  Atsushi Togo  <atz.togo@gmail.com>

	* pyspglib:

	pyspglib didn't work correctly. It was fixed.


2011-06-15  Atsushi Togo  <atz.togo@gmail.com>

	* spglib.c:

	A new function 'spg_get_dataset is implmented. This returns a
	'SpglibDataset' type structure that is defined in 'spglib.h'. This
	includes refined informations of crystal symmetry. For example,
	the symmetry operations are derived based on the operations in
	database and so they are different from those obtained from
	'spg_get_symmetry'. Wyckoff positions are to be impmemented.


2011-06-13  Atsushi Togo  <atz.togo@gmail.com>

	* spg_database.c:

	A static array of 'symmetry_operations' is compressed because it
	was very large. It contains symmetry operations of 530 hall
	symbols. Each space group operation requires a rotation 3x3 matrix
	and a translation vector, therefore 12 elements were implemented
	for that. Now it is compressed using ternary numerical system for
	rotation and duodecimal system for translation. This is achieved because
	each element of rotation matrix can have only one of {-1,0,1}, and
	the translation can have one of {0,2,3,4,6,8,9,10} divided by
	12. Therefore 3^9 * 12^3 = 34012224 different values can map space
	group operations. In principle, octal numerical system can be used
	for translation, but duodecimal system is used for the convenient.
	The fact that determinant of rotation matrix is -1 or 1 could be
	used as a constraint to reduce the number of mapping space. These
	may be implemented if more compression is required.

2011-06-10  Atsushi Togo  <atz.togo@gmail.com>

	* spglib.c:

	spg_show_symmetry was removed.

2011-05-17  Atsushi Togo  <atz.togo@gmail.com>

	* primitive.c, etc

	A tolerance to find primitive lattice vectors sometimes fails
	because found pure translations do not give possible lattice
	vectors in which the volume ratio of the input cell and primitive
	cell does not match to the number of pure translations. So
	iterative tolerance reduction is implemented. The reduced
	tolerance should be used to find spacegroup and refined cell
	because to hold consistency with symmetry operations to be found
	for primitive cell. The reduced tolerance is not used inside
	symmetry opration search. The tolerance used to find primitive
	cell is stored in a static variable 'tolerance' in primitive.c and
	this can be accessed via prm_get_tolerance().

	Old 'prm_get_primitive' was removed and new one is that of
	'prm_get_primitive_with_pure_trans' renamed. So now pure
	translations are always required to call to obtain primitive cell.

	When calling 'prm_get_primitive' and if the input cell is already
	primitive, primitive->size=0 was returned in the previous
	implementation, but in the new implementation, primitive cell that
	has smallest lattice vectors is returned.


2011-04-21  Atsushi Togo  <atz.togo@gmail.com>

	* refinement.c (refine_cell):

	When an input structure is a primitive cell but the lattice is not
	smallest, 'refine_cell' didn't work correctly. This is fixed by
	using new function of 'prm_get_cell_with_smallest_lattice' in
	primitive.c. This function was originally in spacegroup.c as
	'get_cell_with_smallest_lattice'. Following this, spacegroup.c,
	primitive.c, and primitive.h were modified. 

2011-03-18  Atsushi Togo  <atz.togo@gmail.com>

	* spglib-1.0.3.1:

	A critical bug in the structure refinment in refinement.c was
	removed. A tolerance parameter in hall_symbol.c came back to
	is_hall_symbol.

2011-03-15  Atsushi Togo  <atz.togo@gmail.com>

	* spglib-1.0.3:

	Crystal structure refinement by spg_refine_cell is
	implemented. Code around tolerance is tunded up, hopefully
	becoming more robust with large tolerance.

	* refinement.c:

	bravais.{c,h} are renamed to refinement.{c,h}.

2011-03-14  Atsushi Togo  <atz.togo@gmail.com>

	* debug.h (SPGWARNING):

	Debug option of SPGWARNING has been defined. This may be used for
	beta-tests.

	* bravais.c, spacegrouop.c, hall_symbol.c, lattice.c, primitive.c:

	Tolerance parameter has been reconsidered to make finding
	spacegroup robust with a loose tolerance value. Tolerance is used
	for Cartesian distance, norm squared, or volume. It wold be
	avoided for ratio, reduced position or distance.

	* bravais.c:

	Exact locations of atoms are obtained by get_exact_location in
	bravais.c.

	* sapcegroup.c:

	Iterative search for hall symbol is implemented in
	get_hall_number. The tolerance is sequentially reduced until
	finding a hall symbol. With the reduced tolerance, symmetry
	operations are researched by sym_reduce_operation. The cost of the
	reduction of symmetry operations is expeted much smaller than that
	of the increase of symmetry operations with increasing tolerance.

	* hall_symbol.c:

	All tolerance parameters were kicked out.

	* lattice.c:

	get_base_center is modified to remove the tolerance paremeter. The
	centring check is now based on
	integers. lat_smallest_lattice_vector returns 1 or 0 to show if
	the lattice has non-zero volume or not.

	* primitive.c:

	Primitive lattice is made of pure translations. Previously the
	primitive lattice vectors are constructed from pure
	translations. Currently, it is set such that the primitive lattice
	parameters multiplied with 'intergers' become the original
	latttice parameters.

	* mathfunc.c (mat_is_int_matrix):

	A macro of INT_PREC (currently set 0.1 ) is used for checking a
	value is integer or not in mat_is_int_matrix.

2011-02-18  Atsushi Togo  <atz.togo@gmail.com>

	* spglib-1.0.2:

	Bug fix in finding lattice point symmetry (symmetry.c).
	spg_get_bravais is added and spg_get_international_with_bravais 
	was removed.

2010-12-26  Atsushi Togo  <atz.togo@gmail.com>

	* spglib-1.0.1:

	By the help of Pawel T. Jochym, the setup.py in the ASE-interface,
	pysgpblib, has been updated for matching the latest spglib.

2010-11-08  Atsushi Togo  <atz.togo@gmail.com>

	* spglib-1.0.0:

	A lot of source code was re-written for this one month. This
	release contains the algorithms of symmetry opertation finding and
	space-group type determination which are different from the
	versions before spglib 0.7.4.

2010-11-08  Atsushi Togo  <atz.togo@gmail.com>

	Algorithm to search basis vectors is changed to that of
	[Grosse-Kunstleve, Acta Cryst. A55, 383-395 (1999)], which is
	implemented in lattice.c. bravais.{c,h}, bravais_virtual.{c,h} are
	removed.  spacegroup_type.{c,h} are moved to spacegroup.{c,h}.

2010-11-05  Atsushi Togo  <atz.togo@gmail.com>

	* lattice.c:

	lattice.c and lattice.h are added. Delaunay reduction is moved
	there from bravais.c.

2010-11-02  Atsushi Togo  <atz.togo@gmail.com>

	* spglib 1.0-beta:

	New release under the modified BSD license.

	* pointgroup.c: 

	Sometimes symmetry operations that don't match point-group type
	can be found. In the current implementation, some of non-necessary
	operations are abandoned. For this, get_cast_symmetry,
	check_pointgroup_condition, ptg_get_symmetry_pointgroup are added.
	However still this implementation is not perfect. Maybe another
	strategy is required.

2010-10-27  Atsushi Togo  <atz.togo@gmail.com>

	* primitive.c:

	trim_cell is divided into trim_cell, set_primitive_positions,
	get_positions_primitive, get_overlap_table. is_overlap is
	modified to check Cartesian distance, and moved to cel_is_overlap
	in cell.c.

	* symmetry.c (get_translation):

	Atomic position overlap check part is modified to use
	cel_is_overlap.

	* cell.c:

	cel_frac_to_cart and cel_cart_to_frac are removed.


2010-10-25  Atsushi Togo  <atz.togo@gmail.com>

	* bravais_arc.* is renamed to bravais_virtual.*

	The function is_holohedry is removed.

	* bravais.c:

	brv_set_relative_lattice is added. brv_get_brv_lattice_in_loop is
	modified for handling RHOMB case flexibly. get_metric was removed
	and moved to mathfunc.c as mat_get_metric.

	* pointgroup.c:

	The first argument of ptg_get_holohedry is removed, which was used
	just for debugging.

	* symmetry.c:

	get_space_group_operation is separated from
	get_operation. sym_get_operation_direct, set_axes and
	get_lattice_symmetry are newly added. sym_get_operation_direct is
	the function for finding symmetry operations without relying on
	Bravais lattice. The lattice symmetry is exhaustively searched
	through the matrices whose elements are -1, 0, or 1.

	* mathfunc.c:

	mat_get_metric and mat_check_identity_matrix_d3 are added.


2010-10-22  Atsushi Togo  <atz.togo@gmail.com>

	* bravais.c:

	The names of local functions starting with brv_... is changed to
	get_brv_.... Add functions get_brv_cubic_primitive,
	get_brv_tetra_primitive, get_brv_ortho_primitive to find more
	variety of lattice transformation matrices.

2010-10-22  Atsushi Togo  <atz.togo@gmail.com>

	The space group type finder is replaced completely. spacegroup.*,
	spacegroup_data.*, spacegroup_database.* are
	removed. spacegroup_type.*, spg_database.*, and hall_symbol.* are
	added. The helper tools to create hall symbol related database are
	in database directories.

2010-10-09  Atsushi Togo  <atz.togo@gmail.com>

	spglib-0.7.4 is released.

	cel_new_cell is renamed to cel_alloc_cell, and cel_alloc_cell
	returns a poiter of the Cell structure. cel_delete_cell is renamed
	to cel_free_cell.

	sym_new_symmetry is renamed to sym_alloc_symmetry, and
	sym_alloc_symmetry returns a poiter of the Symmetry
	structure. sym_delete_symmetry is renamed to sym_free_symmetry.

	The other functions returns Cell and Symmetry structures are
	modified to return those pointers.

2010-10-05  Atsushi Togo  <atz.togo@gmail.com>

	* symmetry.c (get_index_with_least_atoms):

	To search translation, it is efficient if an atom in least atoms
	with an atomic type is used for the search origine. This function
	looks for it. This is expected to accelerate especially when the
	cell is huge and the lattice has high symmetry, but the number of
	atoms of some atomic type is few.

2010-10-04  Atsushi Togo  <atz.togo@gmail.com>

	* primitive.c (prm_get_primitive_with_pure_trans):

	Create new function 'prm_get_primitive_with_pure_trans' to avoid
	searching same pure translations many times, which leads some
	speed up.

2010-09-26  Atsushi Togo  <atz.togo@gmail.com>

	'const' of multidimensional arrays are removed. Just to notify it
	should be 'const', 'SPGCONST' replaces those 'const', however it
	is defined as nothing in mathfunc.h. This is done because of
	avoiding lots of waring in C-compiler of 'gcc: incompatible
	pointer type'.

	* spglib_f.c:

	spglib_f.c is updated and some examples are found in example.f90.

2010-04-12  Atsushi Togo  <atz.togo@gmail.com>

	* symmetry.c, mathfunc.c:

	To make the translations clean, sym_get_fractional_translation in
	symmetry.c and mat_Dmod1 in mathfunc.c are
	added. sym_get_fractional_translation is supposed to look for the
	translation that is most closest to one of 0, 1/6,
	1/4, 1/3, 1/2, 2/3, 3/4, and 5/6. The first implementation
	contained a bug and Jorg Meyer solved this.

2010-03-25  Atsushi Togo  <atz.togo@gmail.com>

	* bravais_art.c:

	Space group of the virtual structures in the test directory
	failed. Fixed points are as follows:
	P-Cubic, P-Tetra, P-Ortho to Base center monoclinic, which was
	collect in the old code, and I-Cubic to F-Orthorhombic.
	Cubic to Rhombohedral. To obtain correct principal axes,
	'is_rhombo' was implemented.

2010-03-22  Atsushi Togo  <atz.togo@gmail.com>

	* spglib.h, spglib.c:

	spg_get_bravais_lattice is removed.

	spg_get_conventional_symmetry is implemented. This is used to get
	symmetry operations for the conventional unit cell. The
	conventional unit cell is searched from the primitive cell found
	from the input cell, i.e., even if the input cell is not
	primitive, the primitive cell is automatically searched and the
	conventional cell is determined. The Bravais lattice of the
	conventinal cell is returned as bravais_lattice. This
	bravais_lattice is found including the internal atomic
	positions. Therefore artificial cell is expected to be handled
	correctly.

2010-02-11  Atsushi Togo  <atz.togo@gmail.com>

	* primitive.c:

	There was a problem that primitive cell is not well found in naive
	cases (inconsistency between tolerances in finding pure
	translations and in finding overlapping atoms). David Lonie
	implemented an iterative way to adjust symmetry finder tolerance
	on the fly.

2009-07-15  Atsushi Togo  <atz.togo@gmail.com>

	* bravais.c:

	Bug to find bravais lattice in FCC and rhombohedral, when the cell
	is a supercell. This is probably ad-hoc fix.

2009-05-19  Atsushi Togo  <atz.togo@gmail.com>

	* symmetry_kpoint.c:

	Time reversal symmetry is included.

	* bravais.c (brv_smallest_lattice_vector):

	Delaunay reduction is implemented instead of ABINIT
	implementation.

2009-03-09  Atsushi Togo  <atz.togo@gmail.com>

	* symmetry.c:

	Critical bug for finding symmetry for primitive cell which is
	reduced from convensional cell.

2009-03-05  Atsushi Togo  <atz.togo@gmail.com>

	* symmetry_kpoint.c:

	Functions to look for the irreducible points in reciprocal space
	are implemented.

2009-02-25  Atsushi Togo  <atz.togo@gmail.com>

	* bravais_art.c:

	Hexagonal to Orthorhombic symmetry lowering case is implemented.

	* python module:

	Python module is implemented. To use them, numpy is
	required. Interface for ASE is implemented.

2008-08-22  Atsushi Togo  <atz.togo@gmail.com>

	* bravais_art.c:

	This file is used for the cases that the lattice has higher
	symmetry than the symmetry given by atomic positions. This does
	not affect to the symmetry operations that is firstly obtained by
	assuming the bravais lattice having high symmetry. Thus this file
	works only for changing its bravais lattice. The information about
	bravais lattice is used for only determing space group. Even if
	the code in this file fails, or let's say, space group
	determination fails), we can not say the symmetry operations are
	wrong.

2008-07-11  Atsushi Togo  <atz.togo@gmail.com>

	* Most of the code

	The procedure for searching a Bravais lattice from a primitive
	cell is rewritten. The algorithm is also totally changed.

	* test directory

	For the test of space group search, 'test' directory is
	created. Many POSCAR's are prepared in this directory. For running
	tests, a small ruby code is written and put into this directory.

2008-05-28  Atsushi Togo  <atz.togo@gmail.com>

	* spacegroup_data.c (get_spacegroup_data_special_case):

	Bug fix for space group determinations for special cases (Pcc2,
	Pbam, Pccn).

2008-05-25  Atsushi Togo  <atz.togo@gmail.com>

	* *.c, *.h :
	
	Many codes are re-built. Many functions are changed to
	"static". The first three characters of public functions are
	re-named using those file names.

	* bravais.c :

	Monoclinic is possibly improved. Monoclinic is difficult. It may
	contain further bugs...

2008-05-01  Atsushi Togo  <atz.togo@gmail.com>

	* spacegroup.c (get_proper_rotation_class_6axis):

	exit(1) is inserted.

	* bravais.c/h:

	"lattice_symmetry" is removed from the "Bravais" structure.

	* spglib.h: 

	Misspelled function prototypes of spg_get_symmetry and
	spg_check_symmetry are corrected.

2008-04-23  Atsushi Togo  <atz.togo@gmail.com>

	* Many patches by Xavier Andrade

	For fixing many warning in many codes and gcc-4.3 related problem
	in bravais.c.

