************************************************************************
REMARK: this ChangeLog is manually made, hence not all the changes are
	recorded (some go undocumented)
************************************************************************


Jul & Aug 2019 Anton Kokalj (tone.kokalj@ijs.si)
	* "Reload" button added to the main window (at the bottom toolbar)
	that reloads the structure from file; useful for structure
	building

	* adding algorithm for reduction of lattice-vectors, i.e.,
	(Wigner-Seitz cell and Brilluouin-zone were incorrect for non
	reduced lattice-vectors)

	* compatibility with Quantum ESPRESSO (QE) 6.x, in particular:
	- aware of the new ibrav lattice definitions of QE (e.g. negative
	  ibrav and ibrav=91);
	- display of conventional cell-mode for centered lattice display
	  from pw.x output
	- display of structures from neb.x input file
	- compatible with "ATOMIC_POSITIONS (crystal_sg)" specs, but it
	  needs pw.x on $PATH

	* compatibility with CRYSTAL17

	* xcrysden ported to Togl2.0; togl is now used as library; togl.c
	and togl.h removed from xcrysden; because the API of Togl2.0
	changed, the syntax of *.xcrysden changed for the togl part;
	adding the --os and --oldscript command line options for
	backward-compatibility (with these options old *.xcrysden scripts
	can be loaded); due to new Togl2.0 "Print To File" on come
	computers produces blank images; if this happens add
	"set printSetup(dumpWindow) 1" to ~/.xcrysden/custom-definitions file

	* Julien Lefevre resolved the interp->result problem and thus
	made xcrysden compatible with Tcl8.6 (many C files affected)

	* improving xcrysden script (if xcrysden script was linked, the
	linkqs were not always resolved correctly)

	* xcrysden now uses gl2ps-1.4.0

	* paraSize.c: adding new routine for determining the size of
	parallelopiped and fixing a bug in DetermineParapipedSized, where
	double vectors were wronly copied to float version

	* readstrf.c: irrespective of whether rendering primitive or
	convetional cell-mode the MVf.structsize is the same in both
	cases, so size of atoms is the same in both cases

	* togl options can be now specified in ~/.xcrysden/custom-definitions
	file as "set toglOpt(opt) value"

	* routines xcMakeProjection3D & xcMakeProjection2D were improved
	and better determine the structure-size

	* quoting variables in xcrysden script: while having a whitespace
	in pathname is a bad idea, this modification makes xcrysden at
	least partially usable (suggested by David Strubbe)

	* adding new "Save Current State" menu option and new "--print"
	command line option

	* "make install" now installs "examples in
	$(prefix)/share/doc/$(xcrysden)" and makes a link to
	$(prefix)/share/$(xcrysden)/examples

Mon Aug  7 2017 Anton Kokalj (tone.kokalj@ijs.si)
	* Viewer.tcl: togl's "-accum" set back to "true", because it is
	required for antialiasing (see the below change of Sat Apr 9
	2016).

Tue Jan  3 2017 Anton Kokalj (tone.kokalj@ijs.si)
	* Recently there were a couple of problems reported on the wien2k
	mailing list concerning fermi surface rendering with wien2k for
	large k-grids. Peter Blaha fixed the problem by introducing
	allocatable arrays, so that these problems should be gone (files:
	wen_readbakgen.f, wn_readbands.f, get_ei.f)

Tue Oct 18 2016 Anton Kokalj (tone.kokalj@ijs.si)
	* readstrf.c: (1) better printout of XSF parsing error to stderr (in
	some cases there was no error message and hence no hint of what
	went wrong); (2) improving ReadVoronoi() function: if the file
	contains a voronoi section, but with zero facets an error was
	returned; this is now allowed

Tue Jul 19 2016 Anton Kokalj (tone.kokalj@ijs.si)
	* go2crys.tcl: making a workaround to display more than 999 atom
	for CRYSTAL: xcrysden uses the crystal's EXTPRT keyword, but this
	prints the number of atoms in I3 fortran format, hence only up to
	999. (problem reported by M. K. Singh)

Sat May 21 2016 Anton Kokalj (tone.kokalj@ijs.si)
	* selection.tcl: a guard for acos(x) if x < -1.0 was missing

Sat Apr  9 2016	Anton Kokalj (tone.kokalj@ijs.si)
	* Viewer.tcl: togl's "-accum true" set to "false"

Fri Mar 25 2016  Anton Kokalj (tone.kokalj@ijs.si)
	* fixing ptable utility to work with tcl/tk8.6

Mon Mar  7 2016  Anton Kokalj (tone.kokalj@ijs.si)
	* adding support to load the structure from Orca
		(https://orcaforum.cec.mpg.de/) output files. New files:
		scripts/orca2xsf.sh. Modified files: parseComLinArg.tcl, menu.tcl,
		usage, xcrysden.1.

Mon Jul 27 2015  Anton Kokalj (tone.kokalj@ijs.si)
	* propertyPlane.tcl: the BLACK-BROWN-WHITE colorplane didn't work
		for 2D-only datagrids (reported by Matic Poberznik)

Thu Aug 14 2014  Anton Kokalj (tone.kokalj@ijs.si)
	* cygwin.tcl: The if { $xcrys(platform) == "cygwin" }
		conditional missed the custom implementation of exec command
		(problem spotted by Gavin Abo) *** needs checking ***

Wed Jun 25 2014 Anton Kokalj (tone.kokalj@ijs.si)
	* making xcrysden aware/compatible with the new CRYSTAL-14
		version (files affected: bwid.tcl, runC95.tcl, read25.tcl,
		propInit.tcl, menu.tcl, state.tcl, check_package.tcl,
		groupSel.tcl, openInput.tcl, propC95.tcl, gengeom.tcl,
		xcIsoSurf.c, readisodata.c)
	* adding a fix as proposed by Martin Kroeker to prevent
		the XError aborts (his XErrorFunction(*) error handler
		added to xcAppInit.c)
	* window grab may cause a crash (reported by Georg Eickerling, Masood
		Yousaf, Martin Kroeker); the grabs are "catched" now (many
		Tcl files affacted)
	* implementing Markus Waldeck's suggestion to honour the value of
		TMPDIR (or TMP) for the setting of XCRYSDEN_SCRATCH
	* pwi2xsf.sh: atomic-symbols are printed in capitalized form
	* fixing the crash due to pressing the <F3>/<F>4 shortcuts for
		non-periodic structures (file: menu.tcl)
	* visualization of pw.x output file: now it is possible to select
		only the type of coordinates that actually exist in the output
		file as to prevent the annoying misses/failures (files:
		pwPreset.tcl, pwo_coortype.awk)

Tue Jun 10 2014 Anton Kokalj (tone.kokalj@ijs.si)
	* fixing some newly introduced bugs with the last update of
		pwi2xsf filter (file: pwi2xsf.f)

Mon Jun 02 2014 Anton Kokalj (tone.kokalj@ijs.si)
	* making the pwi2xsf filter aware of new QE syntax for
		CELL_PARAMETERS units and upgrading to new QE's ibrav definitions
		(files affected: pwLatgen.f pwi2xsf.f pwError.f)

Wed Jun 12 2013 Anton Kokalj (tone.kokalj@ijs.si)
	* fixing lighting-off EPS printing in scripting::printToFile
		(thanks to Fadjar Fathurrahman)

Thu Jan 24 2013 Anton Kokalj (tone.kokalj@ijs.si)
	* possible bug fix in (overflow) XC_TranslParamCmd; larger string
		was written than allocated (in xcAppInit.c)

Mon Mar 12 2012	  Anton Kokalj (tone.kokalj@ijs.si)
	* xcrysden: using temporary file (mktemp) for the argument of gdb
		(suggestion of Tobias Burnus)
	* stripping off the dependence of xcrysden on Meschach library
		(this is merely used for some testing purposes)

Sat Mar 10 2012	  Anton Kokalj (tone.kokalj@ijs.si)
	* using $(CURDIR) instead of $(PWD) in top Makefile (inspired by
		Michael Banck)
	* shank_util.c: print_complex_vector & print_complex_matrix debug
		routines compiled only if DEBUG is defined (it was reported to
		cause compilation problems)

Fri Mar 09 2012	  Anton Kokalj (tone.kokalj@ijs.si)
	* writing xcrsyden's utility programs man pages (ptable -- simple
		periodic table, unitconv -- simple energy and length units
		converter, pwo2.xsf, and pwi2xsf)
	* updating physical constants for unitconv
	* several scripts needed patching due to new "make install" type
		system-wide installation. Also ptable and unitconv now depends on
		plain tclsh and wish instead of xctclsh and xcrys.
	* change in packaging: xcrysden-**** directory is now used instead
		of XCrySDen-****
	* using newer gl2ps package (v.1.3.6), increasing the buffersize
		for  gl2psBeginPage + opening the file in binary mode for
		PDF
	* further improving "make install" target

Mon Feb 20 2012	  Anton Kokalj (tone.kokalj@ijs.si)
	* for crystal structure the cell borders are display by default
	* fixing nasty bug for displaying isosurfaces for CRYSTALxx
		package. For some weird reason maximum number of grid points along
		3rd direction was only 100
	* further fixing of movie-maker (problems with proper writing of
		image files to scrtach/pwd directories)
	* fixing some bugs associated with colorplane's thermometer fonts
	* implementing cd_debug routine to trace changing directories in
		debug mode
	* writing xcrysden man page
	* "make install" now install xcrysden system-wide in
		$prefix/bin/xcrysden, $prefix/lib/xcrysden/,
		$prefix/share/xcrysden/). In order to do so, two new few
		enviromental variables were made use of:
		XCRYSDEN_LIB_BINDIR, XCRYSDEN_XCRYS_DIR (these is totally
		transparent for user, which does not need to know about
		them).

Fri Feb 17 2012	  Anton Kokalj (tone.kokalj@ijs.si)
	* correcting spelling correction monocrome to monochrome (may
		break the old *.xcrysden scripts)

Tue Feb 14 2012	  Anton Kokalj (tone.kokalj@ijs.si)
	* adding --custom command line option, which load a
		custom-definitions like customization from specified file
	* adding --gXX_out and --gaussian_out command line options (same
		as --g98_out)
	* adding --cube and --gXX_cube command line options (same
		as --g98_cube)
	* sources of external needed libraries are now download by wget
		upon request during compilation (no more src and src-all division)
	* auxil.tcl: fixing bug in positiveInteger proc and implementing
		argba and allowedValue procs

Mon Feb 13 2012	  Anton Kokalj (tone.kokalj@ijs.si)
	* implementing the user $HOME/.xcrysden/custom-definitions
		configurability for Fermi surface viewer (suggested by Jonathan
		Denlinger)
	* use of xcConfigure.sh is deprecated, hence it was moved into
		scripts/ directory

Fri Feb 10 2012	  Anton Kokalj (tone.kokalj@ijs.si)
	* fixing string reading problems for gfortran > 4.5 compiled
		programs (using Fortran95 intrisincs instead)

Tue Jan 31 2012	  Anton Kokalj (tone.kokalj@ijs.si)
	* xcrysden now checks for stale files in $XCRYSDEN_SCRATCH and
		prompts the user for their deletion

Mon Jan 30 2012	  Anton Kokalj (tone.kokalj@ijs.si)
	* fixing movie-maker: some modes did not work properly; files
		affected xsfAnim.tcl, gifAnim.tcl, movieMaker.tcl, state.tcl

Wed Jan 25 2012	  Anton Kokalj (tone.kokalj@ijs.si)
	* tried to fix a long standing bug associated with
		LoadLights() routine {calling glLightfv() without a rendering
		context} reborted by Tobias Burnus and others.
	* disabling stereo for mac
	* changing default antialias offset parameter to 0.39
	* modifying a few emprirical parameters for H-bond determination
	* disabling crystel-cell mode display buttons for molecules

... ChangeLog discontinued/not-mainted for intermediate period ...

Fri Jun 17 2011   Anton Kokalj (tone.kokalj@ijs.si)
	* pwo2xsf.sh, pwo2xsf_opt.awk: the pw.x optimized coordinates of
		the QE 4.x are now correctly extracted

Thu Mar 31 2011   Anton Kokalj (tone.kokalj@ijs.si)
	* xcBz.c: fixing a bug reported by P.Blaha (reported to him by
		somebody else) related to a problem when only two special
		k-points are selected.

Fri May 21 2010   Anton Kokalj (tone.kokalj@ijs.si)
	* multatom.f: for translation_assymetric_unit display the atoms
		are not shifted back to the unit-cell anymore (seggestion
		of HU Shu-jun)

	* isoContorl.tcl: default isoline color changed to black

Fri Jul 31 2009   Anton Kokalj (tone.kokalj@ijs.si)
	* xcInit.tcl: preventing a welcome window on macosx (bad
		interaction with the system)
	* auxil.tcl: an attempt to fix a font support for atomic labels on
		macosx

Thu Jul 30 2009   Anton Kokalj (tone.kokalj@ijs.si)
	* Viewer.tcl: adding a fine-tune translation-step entry on the
		toolbox (requested by Stefano Fabris)

Wed Jul 29 2009   Anton Kokalj (tone.kokalj@ijs.si)
	* scroll.tcl, auxil.tcl, Viewer.tcl, dispModes.tcl: implementing a
		mouse-wheel scrolling of xcrysden's main toolbox
	* cube2xsf.f: allowing for a free format in the cube file
		(suggested by Michael Rutter)
	* g98.tcl: changing the order of the Viewer and the "which MO
		question" windows calls

Tue Jul 28 2009   Anton Kokalj (tone.kokalj@ijs.si)
	* Viewer.tcl: the Maxi button on the toolbox has a sligtly
		different action: the whole window is maximized so as to
		be drawn without window border.

Mon Jul 27 2009   Anton Kokalj (tone.kokalj@ijs.si)
	* scripting.tcl, menu.tcl: adding scripting::save command
		(suggested by Rong Yu)
	* menu.tcl, modAtomAttrib.tcl: adding an update button to almost all "Modify" windows

Mon Jul 20 2009   Anton Kokalj (tone.kokalj@ijs.si)
	* cube2xsf.f: adaptation to accept the empty comment line in the
		cube-file

Thu Feb 05 2009   Anton Kokalj (tone.kokalj@ijs.si)
	* crySetProj.c: fixing a weird bug: it was not able to rotate
		Fermi Surface under some circumstances, because the
		wc->VPf.VPfactor was infinite (problem spotted by
		Pablo de la Mora)
	* xcrysden: adding an "unset MALLOC_CHECK_" due to problems
		encountered under openSUSE (thanks to Lorenzo Paulatto)

Fri Dec 11 2008   Anton Kokalj (tone.kokalj@ijs.si)
	* FS_Main.tcl: adding cygwin/windows mouse-wheel support for
		zooming the Fermi-Surface(s)

	* xcAppInit.c, Make.cygwin: adding the CYGWIN preprocessor
		flag (now WIN32 and CYGWIN are two different flags:
		-DCYGWIN -DWIN32 together are now used for cygwin build of
		xcrysden with cygwin tcl/tk (this is a unix/windows
		hybrid, tcl/tk=windows, but all others is unix), whereas
		only -DWIN32 will be used for pure windows builds (with
		the mingw support).

	* edit.tcl: fixing bug for default-editor: "Close" button didn't
		work.

Thu Dec 11 2008   Anton Kokalj (tone.kokalj@ijs.si)
	* scripting.tcl: "scripting::display as cell-mode" didn't work
		(spotted by Juergen Spitaler). Fixed.

	* forces were not saved into *.xcrysden script for periodic
		structures (reported by Juergen Spitaler): fixed. This
		implyed also into some changes to ReadXSF routine, which has
		been chnaged (i.e. improved).

	* getline.c: adding kind of "reserve" variant of getline()
		function: if the linker can't find a usable getline()
		function, i.e., when you get undefined reference to
		`getline', then add -DHAVE_NO_GETLINE flag to
		CFLAGS in Make.sys

	* saveState.tcl: replacing "exec date" with Tcl clock command.

Wed Dec 10 2008   Anton Kokalj (tone.kokalj@ijs.si)
	* porting to CYGWIN:
		- launch.sh: adding simple lanucher wrapper (used by
		cygwin version
		- cygwin.tcl: adding more hacks for cygwin: the main
		problem there is that Tcl/Tk is compiled as native window
		applciation, and handles paths as native windows, while
		cygwin (and many programs therein) handles paths in
		unix-way
		- xsfOpen.tcl: on cygwin the gunzip creates
		write-protected file (a call to chmod +w added)
		- Viewer.tcl: (1) disabling stereo mode for cygwin,
		and (2) an attempt to add <MouseWhell> binding for
		windows (i.e. mouse-wheel zooming)

	* pwi2xsf.sh, pwo2xsf.sh, pwo2xsf_old.sh, pwGenNC.sh, run_test.sh:
		making scripts consistent with the fact that
		XCRYSDEN_TOPDIR is optional (if not it is obtained from
		the "process")

	* togl.c: fixing bug (C++ comment converted into C comment; some
		compilers complained)

	* togl_ws.h: adding support for WIN32 OS

	* xsfAnim.tcl, isoContorl.tcl, stop.gif: adding "stop" button to animations
		(suggested by LIANG Yunfeng)

	* gifAnim.tcl, state.tcl, movieMaker.tcl: checking if xcMisc(gif_encoder) and
		xc(movie_encoder) (i.e. gif and mpef/avi encoders) exists; if not
		corresponding format is disabled.

Wed Dec 03 2008   Anton Kokalj (tone.kokalj@ijs.si)
	* selection.tcl: distances reported in Angstrom and Bohr units
		(suggested by P. Blaha). The format of measured distances
		and angles is configurable now and controlled by
		select(dist_precision) and select(angl_precision)
		variables in custom-definitions file (these two variables
		specify the number of decimal digits for distances and
		angles, respectively).

	* introduction of system(c95_crystal) variable for CRYSTAL
		specification in custom-definitions file: it replaces
		obsolete system(c95_integrals) and system(c95_scf)
		variables.

	* xcConfigure_definitions.sh: the backup of custom-definitions
		file is now stored to unique filename to omit overwrites;
		adding an example of select(dist_precision) and
		select(angl_precision) specification; replacing
		system(c95_integrals) and system(c95_scf) with
		system(c95_crystal).

	* readXYZ.f: crystal fort.33 may contain several snapshots of the
		structure, now the last one is read (or else several
		AdvGeom features will not work)

Mon Dec 01 2008   Anton Kokalj (tone.kokalj@ijs.si)
	* xcIsoSurf.c, xcIsoDataGrid.c, isosurf.h, struct.h: from the
		beginning of xcrysden, the illummination of isosurfaces
		was the "upside-down", and the bug couldn't be properly
		fixed, unitl now: The reason was remarkably simple and due
		to orientation of the isosurface spanning
		vectors (left/right). Now the orientation is checked, and
		the isosurface normals reverted if necessary.

	* MarchCubes.c: fixing SIGSEGV bug in xcSurfSmoothing:
		vertex_status hasn't been allocated.

	* parseComLinArg.tcl, genWidgets: don't display xcrysden structure
		viewer when in Fermi Surface mode

	* toglZoom.tcl, toolbox.tcl: adding toglZoom:discreteZoom proc so
		that Fermi-Surface zooming is done click-by-click

Fri Nov 28 2008   Anton Kokalj (tone.kokalj@ijs.si)
	* movieEncoders.tcl: fixing small bug related to file conversion
		for mencoder.

	* wigner.f, convexhull.f: xcrysden crashed for the example
		al2o3.struct: presumambly the cause was the use of stupid
		"implicit real*8" statement. Explicitly defining the
		variables + implicit none fixed the problem.

	* Grapher.tcl: for tcl8.5/tk8.5 the bgraphs have just grown out of
		screen size: in PlaceGrapher proc a "tkwait visibility
		$f.can" inserted to force the display of the graph widget
		before the <Configure> event takes place.

	* propertyPlane.tcl: now the colorplane and contours checkbuttons
		are "on" (i.e. checked) by default (suggested by P. Blaha)

	* wnDetComOpt.tcl: the Wien2K complex-case was not recognized
		properly: fixed (thanks to P. Blaha)

	* wnRunWIEN.tcl: first attempt to support parallel execution of
		lapw1 and lapw2 (suggested by P. Blaha)

	* wnFSInit.tcl, wnFS.tcl: updating FS generation procedure to be compatible
		with WIEN2k_08 according to P. Blaha guidelines (changed
		question of kgen program seems to be the source of
		problems). Adding possibility to execute lapw1/lapw2 in
		parallel.

	* isoControl.tcl: in the case of 2D data-grid, an error occured if
		user pressed "Close" button on Control-window: fixed

Tue Nov 25 2008   Anton Kokalj (tone.kokalj@ijs.si)
	* movieMaker.tcl, gifAnim.tcl, menu.tcl, xsfAnim.tcl,
	realTimeMovie.c, xcAppInit.c, xcTogl.c, xcDisplayFunc.c,
	xcDisplayFunc2.c, xcSelect.x, struct.h, xcfunc.h:
		implementing a Movie Maker with three supported modes:
		+ "real-time capture" mode: a display of the Togl window
			(.mesa) is captured every specified time interval
		+ "every redisplay" mode: whenever Togl winodw is
			redisplayed a picture is captured
		+ "manual" mode: user continuously presses a
			"camere-photo" button on the Togl display window
			for creating movie frames

	* isoControl.tcl: adding a scale-widget for specifying a
		time-delay for colorplane/contour animation

	* togl.c, Viewer.tcl, stereo.tcl: stereo-mode recognition is
		hopefully fixed

	* dumpWindow.tcl: adding new proc for dumping the window; the
		printWidget proc is now obsolete. The dumpWindow proc uses
		ImageMagicks import utility for window dump, and if
		image-magick is not present it tries with xwd.

	* xcConfigure.sh, xcConfigure_definitions.sh, xcConfigure_updateProfile.sh:
		simplified xcConfigure.sh script, since xcrysden
		automatically checks for packages now. Only crystal
		packages is queried by the install script.

	* system/Make.*: updating Make.sys files (the default is to use
		the system liubraries now)

	* scriptingMakeMovie.tcl: scripting::makeMovie::init's options
		-firstframe -lastframe didn't work: fixed

	* pwLatgen.f: "ibrav" lattices synchronized with QE definitions,
		in particular, a nd b vectors for ibrav=5,7,10 have been
		interchanged.

Fri Nov 21 2008   Anton Kokalj (tone.kokalj@ijs.si)
	* selection.tcl, advGeom2.tcl, auxil.tcl, loadvalues.c, struct.h:
		enhancing the "measure" procedure (distances, angles, ...):
		coordinates of selected atoms can be displayed
		in various units (angs, bohr, crystal-primitive,
		crystal-convetional, alat).

	* xcAtomAdd.c, xcDisplayFunc.c: cell-adding mode for ATOMINSE
		advGeom option was not working - fixed

	* edit.tcl, auxil.tcl, check_package.tcl, xcInit.tcl: making
		xcEditFile procedure safer: xcrysden chacks for terminal
		now (xterm is not anymore present anywere). If there is no
		terminal found, than defaultEditor will be used for editor

	* atomlab.f, atoms.inc, advGeom2.tcl: crystal advGeom options
		ATOMREMO, ATOMSUBS, and ATOMDISP were not working properly,
		because atomic-label was wrongly determined: fixed

Wed Nov 19 2008   Anton Kokalj (tone.kokalj@ijs.si)
	* movieEncoders.tcl, gifAnim.tcl, mpegParam.tcl, xsfAnim.tcl:
		improving the movie making: several encoders are
		supported now:
		For animated GIF: convert, gifsicle, whirlgif
		For AVI/MPEG movies: mencoder, ppmtompeg

	* xcInit.tcl, find_package.tcl: automatic search for external
		packages that xcrysden uses

Mon Aug 25 2008   Anton Kokalj (tone.kokalj@ijs.si)
	* xsf2xsf.c: fixing bug: the reduction of dimension to 1 (polymer)
		was not working

Wed May 21 2008   Anton Kokalj (tone.kokalj@ijs.si)
	* fixing bug: molecules (dim==0) have not been loaded from crystal
		unit-9 (affected proc CellMode)

Mon May 19 2008   Anton Kokalj (tone.kokalj@ijs.si)
	* colors and transparency of isosurfaces have not been saved into
		*.xcrysden script. Now this feature is implemented.

Tue Apr 22 2008   Anton Kokalj (tone.kokalj@ijs.si)
	* pwi2xsf.f: the COSAB/COSAC/COSBC where wrongly assigned to
		celldm(4-6) due to typo (spotted by Fan Yang).

Tue Mar 25 2008   Anton Kokalj (tone.kokalj@ijs.si)
	* saveState.tcl: force's attributes were stored, but not requested
		to load upon executing the script.

Tue Feb  5 2008   Anton Kokalj (tone.kokalj@ijs.si)
	* xcrysden: the XCRYSDEN_TOPDIR and XCRYSDEN_SCRATCH environmental
		variables are not required anymore, but optional. If not
		set, the former is obtained from the "process" and the
		latter is set to /tmp (suggested by P. Giannozzi).

Fri Nov 30 2007   Anton Kokalj (tone.kokalj@ijs.si)
	* xcrysden uses Togl-1.7 now. Files adopted: togl*.*
	* xcrysden uses gl2ps-1.3.2 now. Files adopted: gl2ps.c, gl2ps.c

Wed Nov 14 2007   Anton Kokalj (tone.kokalj@ijs.si)
	* pwo2xsf_anim.awk, pwo2xsf_opt.awk: adopting to changed pw.x
		(v4.0) output

Wed Jan 24 2007   Anton Kokalj (tone.kokalj@ijs.si)
	* cube2xsf.f: replaced free format write with the '(3e20.12)' to
		avoid D fortran exponent (suggested by M.J. Rutter).

Fri Dec 08 2006   Anton Kokalj (tone.kokalj@ijs.si)
	* xcForces.c: fixing severe bug (spotted by Yingli Niu) concerning
		the length of displayed forces: the length was accounted
		for twice, so instead of linear scaling the display of
		forces had quadratic scaling.
	* multatom.f: funny roundoff problem (found by W. YU). Some atoms
		were cropped out of the cell that shouldn't be. A small
		number (1d-10) is now added to before croping, and after
		this number is subtracted.

Mon Nov 09 2006   Anton Kokalj (tone.kokalj@ijs.si)
	* Viewer.tcl, bz.tcl, FS_Main.tcl, FS_Multi.tcl: adding
		mouse-wheel support (I finally got a mouse with wheel).

Mon Oct 02 2006   Anton Kokalj (tone.kokalj@ijs.si)
	* atoms.h: correcting radii of noble gases

Tue Sep 26 2006   Anton Kokalj (tone.kokalj@ijs.si)
	* pwo2xsf.sh, pwo2xsf_opt.awk, pwo2xsf_anim.awk, pwo2xsf_neb.awk:
		adding "-r" flag (for reducing the dimension) to
		pwo2xsf.sh script.
	* xsf2xsf.c: fixing bug related to "MOLECULE" keyword

Mon Sep 25 2006   Anton Kokalj (tone.kokalj@ijs.si)
	* readstrf.c, detnsplit.c: fixing a memory-hole bug, that happaned
		when many atoms were deleted due to their overlap
		(problem spotted by Dario Alfe)

Mon Sep 04 2006   Anton Kokalj (tone.kokalj@ijs.si)
	* readisodata.c, xcIsoSurf.c: adapting to crystal06

Fri Sep 01 2006   Anton Kokalj (tone.kokalj@ijs.si)
	* check_package.tcl, xcInit.tcl: adding support for Crystal06
	* bwid.tcl, propInit.tcl, read25.tcl: support for Crystal06
	* propC95.tcl: support for Crystal06 and IS1/IS2/IS3 shrinking factors

Thu Aug 31 2006   Anton Kokalj (tone.kokalj@ijs.si)
	* ginp.awk: adapting to Crystal06 (adding OPTGEOM support)

Tue Aug 22 2006   Anton Kokalj (tone.kokalj@ijs.si)
	* xsf2xsf.c: bug-fix: when reducing the dimension the group number
		(DIM-GROUP) should be set to one (reported by Raghani Pushpa).

Wed Aug 16 2006   Anton Kokalj (tone.kokalj@ijs.si)
	* saveState.tcl: fixing bug for display radii which were not
		reloaded properly.

Fri Aug 11 2006   Anton Kokalj (tone.kokalj@ijs.si)
	* pwo2xsf_neb.awk: fixing a bug in "Forces acting on atoms" rule.

Fri Jul 28 2006   Anton Kokalj (tone.kokalj@ijs.si)
	* pwi2xsf.sh: fixing a bug: if the fortran namelist has been
		terminated as " /" (i.e. with multiple spaces) that was
		not properly recognized (reported by Gabriele Sclauzero).

Mon May 08 2006   Anton Kokalj (tone.kokalj@ijs.si)
	* pwo2xsf_anim.awk, pwo2xsf_opt.awk, pwo2xsf_new.awk: bug fix:
		these scripts were stalled if the output file ended with
		Forces acting on atoms (Ry/au): line.

Sat Apr 08 2006  Anton Kokalj (tone.kokalj@ijs.si)
	* menu.tcl: proc CellMode (for species MOLECULE the display was
		not updated: when using the CLUSTER crysta option).

Mon Mar 27 2006 Anton Kokalj (tone.kokalj@ijs.si)
	* openInput.tcl, go2crys.tcl, runC95.tcl, advGeom.tcl: added the
		possibility to load crystal inputs with "EXTERNAL" keyword
		(requested by mksingh@cat.ernet.in)
	* glLight.tcl: the glLight:load proc supplemented (adding a call
		to glLight:update).
	* parseComLinArg.tcl: fixing bug: glLights:load -> glLight:load
		(spotted by Oleksandr Voznyy)

Wed Feb  8 2006 Anton Kokalj (tone.kokalj@ijs.si)
	* xcAppInit.c: "Save Structure and Save" did not work, because Xcrysden
		hanged in XC_RotationMatrixCmd() (for tcl-custom-command:
		xc_rotationmatrix get). Bug fixed.
	* xcSelect.c: sometimes the selection of atoms was difficult
		(buggy, as nearest atoms were selected instead). Bug fixed
		in function xcSelectSqn.c

Fri Oct  7 2005 Anton Kokalj (tone.kokalj@ijs.si)
	* pwo2xsf.sh, pwo2xsf_old.sh, pwi2xsf.sh, g98toxsf.sh,
		gzmat2xsf.sh: adding a few lines of the beginning of each
		script file to set the locales to "C". This ensures that
		awk will use "." character and not te "," character as the
		decimal delimiter.

Thu Oct  6 2005 Anton Kokalj (tone.kokalj@ijs.si)
	* xsf2xsf.c, readstr.c: adding the carriage return "\r" as the
		newline character. Problem reported by Nuno A. G. Bandeira

Tue Jul 19 2005 Anton Kokalj (tone.kokalj@ijs.si)
	* g98.tcl: correcting small typo: $system(TOPDIR)/bin -->
		$system(BINDIR) (reported by M.J. Rutter).

Thu Jun  9 2005 Anton Kokalj (tone.kokalj@ijs.si)
	* savestruct.f: fixed a bug in XSF to WIEN2k struct file
		conversion program. In calculating the frmt(i), the i has
		been replaced with nat(i).

Tue Jun  7 2005 Anton Kokalj (tone.kokalj@ijs.si) (tagged: 1.4.1)
	* readstr.c: severe bug in XSF reader, function ReadCoor()
		(observed by M.J. Rutter). The bug was made when fixing
		some other bug from May 30 2005. The line following the
		end of PRIMCOORD (or CONVCOORD) section was not read.
	* xcConfigure.sh, xcConfigure_updateProfile.sh: there were some
		problems in the installation under CYGWIN (reported by:
		Guillaume HERLEM). The stderr redirection ">&" was changed
		to "> output 2>&1".

Mon May 30 2005 Anton Kokalj (tone.kokalj@ijs.si) (tagged: 1.4)
	* readstr.c: the ReadCoor() had a bug in reading XSF's *COORD when
		forces when present, hence the xc_writeXSF didn't work
		properly in this case.
	* improving installation procedure (also fixing a few bugs
		therein) (files: xcConfigure.sh, xcConfigure_*.sh)

Fri May 27 2005 Anton Kokalj (tone.kokalj@ijs.si)
	* one more bug spotted by Pablo de la Mora: the vectorial EPS
		print didn't work for the Fermi surfaces (bu fix in file:
		gl2psPrintTogl.c).
	* bz.tcl: the unrecognized k-points in k-path selection are now
		labeled as K.digit.
	* comments were added to the XSF file format. Comment lines start
		with the "#" character and can be located only in between
		the sections, but within a given section. (Files:
		xsf2xsf.c, readstrf.c, xcReadXSF.c)

Thu May 26 2005 Anton Kokalj (tone.kokalj@ijs.si) (v1.3.4)
	* fixed severe bug: for some lattices the gengeom program hanged
		(spotted by Chee Kwan GAN). The parallelepipedDiagonal
		function was added in p2c.f file.

Wed May 25 2005 Anton Kokalj (tone.kokalj@ijs.si) (v1.3.3)
	* enhancing the anaglyph mode; adding also solid-3D modes for
		anaglyph display (Files: xcAppInit.c, xcDisplayFunc.c,
		Viewer.Tcl).

Mon May 23 2005 Anton Kokalj (tone.kokalj@ijs.si) (v1.3.2)
	* adding the "xc_stereo" command (xcAppInit.c) for querying if
		hardware supports the stereo. Querying this via the
		"catch [togl .t -stereo true]" seems unstable.
	* adding a call to Set_sInfoArray(interp) into the XC_ReadXSFCmd
		routine (used for xcrysden --wien_struct) as this option
		never opens the crystal structure
	* bz.tcl, wnKPath.tcl: the Emin/Emax patch of Peter Blaha

Thu May 12 2005 Anton Kokalj (tone.kokalj@ijs.si) (v1.3.1)
	* adding examples/Scripting/plot_all_MO.sh to show how to plot all
		molecular orbitals automatically
	* FS_Main.tcl (Fermi surface viewer): accelerator keys didn't work
		(noticed by Jens Kunstmann). Depth-cuing turned-off by
		default. Default depth-cuing *_ORT_END_F set to 0.5.
	* kLabels.tcl: Automatic labeling of selected k-points (K-path
		selection). Thanks for Peter Blaha for the idea and for
		his k-point labeling lookup table. The most important
		points for 7 types of Bravais lattices are currently
		recognized.
	* replacing the string WIEN97 with WIEN2k
	* replacing the string CRYSTAL95/98 with CRYSTAL-95/98/03
	* changing a bit the File menu layout (adding the PWscf
		... cascade)
	* default diplayed cell for crystal structures set to Conventional
	* updating to GL2PS v1.2.4: finaly the vectorial EPS printing of
		Lighting-On mode is good enough. Such printing still takes
		long time, but the resulting quality of EPS is excellent
	* two bugs in visualziation of Fermi surface (observed by Pablo
		de la Mora) were solved:
		- the origin and size of the parallelepipedal grid that
		encapsulated the BZ was wrongly determined: the result was
		that usually one additional gridpoint (per direction) was
		included in the BZ or alternatively a small part of the FS
		of the second BZ was located in the first BZ.
		- fixing the bug of interpolation when the BZ cropping was off.

Wed May 11 2005 Anton Kokalj (tone.kokalj@ijs.si)
	* xcSelect.c: fixing a memory allocation bug (char *atomdata)
	* xcSelect.c, xcDisplayFunc.c: clean-up of selection lists (no
		more used)
	* str2xcr.f, savestruct.f, nn.f: compatibility changes for WIEN2k
		(contributed by Peter Blaha)

Tue May 10 2005 Anton Kokalj (tone.kokalj@ijs.si)
	* adding anaglyph display mode (contributed by
		Eric VERFAILLIE <ericverfaillie@yahoo.fr>)
	* adding stereo	display mode (contributed by
		Gerardo Ballabio <g.ballabio@cineca.it>)
	* Making a CVS commit of long-time changes. Many files affected.

Mon Jan 17 2005 Anton Kokalj (tone.kokalj@ijs.si)
	* pwi2xsf.f: fixing the bug for converting the coordinates in
	crystal units of PWscf input file to XSF format.

Mon Sep 13 2004 Anton Kokalj (tone.kokalj@ijs.si)
	* xcInit.tcl, Viewer.tcl: "wm iconify ." and "wm deiconify ."
		calls are caught now, as they can fail sometimes

Mon Sep 09 2004 Anton Kokalj (tone.kokalj@ijs.si)
	* fs.c: cleanup (removing some debugging stderr/stdout printout)

Sat Sep 04 2004 Anton Kokalj (tone.kokalj@ijs.si)
	* error in BXSF parser (spotted by Newton Ooi). "BEGIN_BANDGRID_3D"
		keyword was not recognised.

Wed Jul 28 2004 Anton Kokalj (tone.kokalj@ijs.si)  (tagged: Beta-1.2.0)
	* fixing a bug in "scripting::displayWindow resize". Both width
		and height can be set correctly now (bug reported by
		Alexander Hannemann).
	* adding new configuration options for forces (arrows): arrows
		thickness, color, ...
	* due to the change of the "X" dummy atom behaviour (see below) it
		was trivial to implement visualization of vector-field,
		displaying vectors as arrow. One should use the following
		XSF syntax: "X x y z vx vy vz", where "X" designates dummy
		atom, x/y/z is the position, and vx/vy/vz vector
		components. Files adapted: forces.c loadValues.c,
		xcForces.c, xcAppInit.c, menu.tcl, forces.tcl
	* the behaviour of dummy atom "X" (atomic-number 0) was changed:
		now it cannot have bonds (suggestion of Eric
		VERFAILLIE). Also its color and display radius can be
		set.Files affected: readstrf.c, auxil.tcl,
		modAtomAtrib.tcl
	* adding configuration options for Coordinate system display
		(custom color can be set now). Files affected: xcLabels.c,
		xcDisplayFunc.c, xcAppInit.c, loadValues.c, menu.tcl

Tue Jul 27 2004 Anton Kokalj (tone.kokalj@ijs.si)
	* implementation of display of Fermi Surfaces of all selected
		bands in one place, i.e., a display called "Merged Bands". New
		files: cryDispFuncMultiFS.c, FS_Multi.tcl.
	* fixing a bug for Fermi surface display: for odd k-meshes Fermi
		surfaces have been shited for one mesh-point. Files
		adapted: fs.c, crySurf.c, lcasif.c. Thanks to Pablo de la
		Mora for his useful examples.

Fri Jul 23 2004 Anton Kokalj (tone.kokalj@ijs.si)
	* ginp.awk: adding support for CRYSTAL03's OPTCOORD keyword
		(problem reported by Mauro Causa)

Fri Jul 23 2004 Anton Kokalj (tone.kokalj@ijs.si)
	* xsfAnim.tcl: bug in the variable-cell XSF parser (reported by
		Himanshu)

Tue Jul 13 2004	 Anton Kokalj (tone.kokalj@ijs.si)
	* readstr.c: fixing routine parsePDBAtomRecord for atom-namess
		starting with letter 'A' (bug reported by Ole Wieckhorst)

Tue Jun 29 2004	 Anton Kokalj (tone.kokalj@ijs.si)
	* scripting.tcl: correcting a typo for printing the EPS or PS file
		(bug reported by Rudolph Magyar)

Fri Jun 04 2004  Anton Kokalj (tone.kokalj@ijs.si)
	* FS_Main.tcl: the size of the toplevel display window for
		Fermi-surface was almost zero. Trying to fixing the
		problem. Not yet completely done.

Thu May 06 2004  Anton Kokalj (tone.kokalj@ijs.si)
	* atoms.h: correcting the Si covalent radius to 1.11 Angstroms

Sat Apr 10 2004  Anton Kokalj (tone.kokalj@ijs.si)
	* adding image-buttons for selecting unit of repetition on the
		bottom toolbar of the Viewer
	* writeXSF.c: fixing bug in _writeMolecule() function. Adding
		(mx,my,mz) vector to atomic coordinates

Fri Apr 09 2004  Anton Kokalj (tone.kokalj@ijs.si)
	* popupMenu.tcl: fixed bug in popupMenu:popup due to wrong call to
		mainMenu proc (help-menubutton argument was missing) (bug
		reported by Verfaillie Eric)

Fri Apr 02 2004  Anton Kokalj (tone.kokalj@ijs.si)
	* addind make.include file where the TCL_VER2 and
		TCL_VER3 are defined for convinience
	* replacing the Tcl/Tk 8.3.3 sources with Tcl/Tk 8.4.6 sources (on
		MACOSX Tcl/Tk 8.3.3 makes some problems)
	* COMPILE_LIBRARY Makefile variable split to COMPILE_TCLTK and
		COMPILE_MESA

Thu Apr 01 2004  Anton Kokalj (tone.kokalj@ijs.si)
	* xcAppInit.c: defining xcrys(plaform) Tcl variable (allowed
		values: unix|cygwin|macosx)
	* xcInit.tcl: on macosx the "." window is not iconified/deiconified
	* gl2ps.h: chancning "#include <malloc.h>" to "#include <stdlib.h>"

Mon Mar 29 2004  Carlo Sbraccia (sbraccia@sissa.it)
	* pwo2xsf_opt.awk, pwo2xsf_anim.awk: parsing fix for
		spin-polarized calculation

Mon Mar 29 2004  Anton Kokalj (tone.kokalj@ijs.si)
	* porting xcrysden's CRYSTAL interface for CRYSTAL03. Several
		files were adapted: xcInitLib.tcl, xcInit.tcl,
		check_package.tcl, gengeom.tcl, propInit.tcl, bwid.tcl,
		advGeom2.tcl, advGeom.tcl, runC95.tcl, read25.tcl,
		dos.tcl, propC95.tcl, isoControl.tcl, isoRender.tcl,
		grid.tcl, xcIsoSurf.c, readisodata.c, struct.h.  *
		xcrysden: adding -m option for valgrind, i.e., memory
		checking utility * readisodata.c: fixing a memory leak in
		routine ReadBlock0
	(initialization of plvertex)
	* usage: updating usage description

Mon Mar 22 2004 Anton Kokalj (tone.kokalj@ijs.si)
	* pwi2xsf.f: improving pwi2xsf filter: (i) for case ibrav==0 &&
		celldm(1)==0, and (ii) coorect parsing of "{bohr}"-kind of strings
	* adding files Make.macosx-aqua, Make.macosx-x11,
		Make.macosx-x11.README for compilation on MACOSX (provided by Mike
		Ford, University of Technology, Sydney)

Wed Mar 17 2004 Anton Kokalj (tone.kokalj@ijs.si)
	* pwKPath.f: writing small program for generating the PWscf formatted k-list
	* kPath.tcl: adapting file  for the PWscf k-list format
	* romoving xcMaybeDestroyLists function (was no more needed)

Fri Mar 05 2004 Anton Kokalj (tone.kokalj@ijs.si)
	* deleting xcMaybeDelete3DLists function (was no more needed)
	* C/Makefile: fixing compile target for xsf2xsf (removing TCL_LIB)
	* menu.tcl: fixing small typos related to cygwin changes (shell
		filters for openExtStruct)

Thu Mar 04 2004 Anton Kokalj (tone.kokalj@ijs.si)
	* xcrysden finally works reasonable under WIN32/CYGWIN. This
		requires a wrapper pwd.sh that substitutes a Tcl "pwd" command, among other things ...
	* atomLabels.tcl: disabling "Font" button for windows, as
		font-browser does not work there
	* fixing akward behavior reported by Enrique Batista upon
		reopening an isosurface control window

Wed Mar 03 2004 Anton Kokalj (tone.kokalj@ijs.si)
	* bwid.tcl: fix for reading the band-widths (emply lines are skipped now)
	* cleaning the Tcl "exec" code, executing scripts as "exec sh script" (needed for CYGWIN)
	* writeXSF.c, function _writeMolecule(): fixing for-loop over atoms
	* Makefile: fixing small typo, target: _sys2
	* addOption:parse: fixing small bug for .title window (happens
		when supplying an unknown option)
	* Tcl: renaming: xcCatchExec -> xcCatchExecReturn, and adding a	few new routines

Mon Mar 01 2004 Anton Kokalj (tone.kokalj@ijs.si)
	* new welcome window
	* maximum number of bands for Fermi surface increased from 50 to
		5000 (struct.h: DATAGRID_MAXSUBINDEX)
	* ReadBandGrid(): fixing initialization of grid->maxvalue[ib]
	* adding Help-->about menu entry

Sat Feb 27 2004 Anton Kokalj (tone.kokalj@ijs.si)
	* Fermi-surface: increasing the maximum number of bands from 50 to
		5000 (see DATAGRID_MAXSUBINDEX in struct.h)
	* ReadBandGrid(): grid->maxvalue[ib] was wrongly determined
	* BXSF: band-selection for --bxsf option
	* Fermi-surface: display of band-widths in text-widget
	* FS_Main.tcl: added check for zero-selected bands
	* adding files: bandwidths.tcl and bandselect.tcl
	* improving README file

Fri Feb 26 2004 Anton Kokalj (tone.kokalj@ijs.si)
	* xcSelect.c: fix of viewport in selection mode (no more cropping)
	* saveState.tcl: fix for saving a scalar-field

Thu Feb 25 2004 Anton Kokalj (tone.kokalj@ijs.si)
	* pwo2xsf_old.sh: fixing small bug for -a option for PWscf-output version 1.2
	* auxil.tcl: adding putsFlush routine (puts+flush)

Wed Feb 25 2004 Anton Kokalj (tone.kokalj@ijs.si)
	* porting XCRYSDEN to WIN32 under cygwin
	* CYGWIN: several files were patched
	* CYGWIN: some new files were added: C/*.cygwin, system/Make.cygwin
	* CYGWIN: a xcrys.dll is build instead of xcrys, the library loaded from xcInit.tcl
	* CYGWIN: auxil.tcl/proc WriteFile: $fID -translation {auto lf}
	* CYGWIN: auxil.tcl/proc xcTkFontName2XLFD: don't query XLFD fontName
	* CYGWIN: Viewer.tcl&ptable.tcl: widths of some buttons adjusted
	* scriptingFilter.tcl: I/O filters for PWscf: no more itypNatList reuired for version > 1.2
	* tests moving tests from sys_utils/tests/ to tests/
	* adding tests for PWscf
	* auxil.tcl: adding a few evalIn* procs

Fri Feb 20 2004 Anton Kokalj (tone.kokalj@ijs.si)
	* convexhull.f: adding normalization for normal(*)
	* auxil.f: adding normalize_vec routine

Thu Feb 19 2004 Anton Kokalj (tone.kokalj@ijs.si)
	* forces.c, xcForces.c: visualization of zero-length forces fixed
	* xcviewport.c: fixing "zooming" bug: sometimes the structure has disappeared when zoomed too much
	* ChangeLog: the beginning of the ChangeLog

ChangeLog ends here
