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ChangeLog.old
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This is the old ChangeLog. The new one is automatically generated with
the git2cl tool ( http://josefsson.org/git2cl/ ).
2008-11-15 Janne Blomqvist <[email protected]>
* scripts/vasputil_chgarith: New script.
* scripts/vasputil_chgplaneplot: New script.
2008-10-19 Janne Blomqvist <[email protected]>
* lib/python/vasputil/*: Change directories to standard python
convention, vasputil/*
* bin/vasputil_*: Move to scripts/vasputil_*
* scripts/vasputil_*: use ASE Atoms class instead of
vasputil.supercell.Cell.
* vasputil/supercell.py: Remove Cell class.
2008-10-15 Janne Blomqvist <[email protected]>
* lib/python/vasputil/dos.py (read_doscar): Don't clobber numpy
import.
2008-09-28 Janne Blomqvist <[email protected]>
* lib/python/vasputil/supercell.py (write_poscar): Write basis vectors
transposed.
(interpolate_cells): New function.
* lib/python/vasputil/tests/test_supercell.py (load_cells): Refactored
utility function.
(InterpolateTestCase): New test case.
* bin/vasputil_interpolate: Use python/vasputil library.
2008-09-25 Janne Blomqvist <[email protected]>
* bin/vasputil_nearestneighbors: New file.
* lib/python/vasputil/geometry.py (vec_pbc): New function.
(norm_pbc): Likewise.
* lib/python/vasputil/tests/test_geometry.py (NormPbcTestCase): New
class.
* lib/python/vasputil/supercell.py: Use above functions.
(nearest_neighbors): New method.
* lib/python/vasputil/tests/test_supercell.py (test_nndist): New test.
(test_nndist_nn): New test.
2008-09-24 Janne Blomqvist <[email protected]>
* bin/vasputil_direct2cartesian: New file.
2008-09-23 Janne Blomqvist <[email protected]>
* bin/vasputil_poscar2xyz: New file.
* bin/vasputil_atomsmoved: Likewise.
* lib/python/vasputil/supercell.py (write_xyz): Bugfix.
(atoms_moved): New function.
(check_cells): Likewise.
* lib/python/vasputil/tests/test_supercell.py: New tests.
* lib/python/vasputil/tests/POSCAR2: New file with test data.
2008-09-22 Janne Blomqvist <[email protected]>
* bin/vasputil_atomsdistance: New file.
* bin/vasputil_*: Switch to optparse.
* lib/python/vasputil/supercell.py (atoms_distance): New method.
2008-09-09 Janne Blomqvist <[email protected]>
* lib/python/runtests.py: New file.
* lib/python/vasputil/tests/{__init__.py, test_dos.py,
test_geometry.py, test_supercell.py}: New files.
* lib/python/vasputil/tests/POSCAR: New file with test data.
2008-09-05 Janne Blomqvist <[email protected]>
* README: Convert to reStructured Text format.
* doc/README.html: Automatically generated from README.
* Makefile.am: Add target to generate README.html. Install doc to
standard doc dir. Rename vasputil.{html,css} to fortrandoc.{html,css}.
2008-09-03 Janne Blomqvist <[email protected]>
* lib/python/vasputil/geometry.py: New file.
* lib/python/vasputil/__init__.py: add geometry.
2008-08-28 Janne Blomqvist <[email protected]>
* lib/python/vasputil/dosplot.py: Rename to dos.py
* bin/vasputil_zlayers: New file.
* bin/dosplot_example: Use updated dos.py, rename to vasputil_dosplot.
* lib/m: Remove all MATLAB scripts.
2008-08-27 Janne Blomqvist <[email protected]>
* lib/python/vasputil/supercell.py: Change to use list of atomic
symbols.
(add): New method.
(sortAtoms): New method.
(getAtomSymbolCount): New method.
(write_poscar): Make format match VASP.
(write_xyz): Make format match OpenBabel.
2008-08-26 Janne Blomqvist <[email protected]>
* bin/vasputil_interpolate: New file.
* bin/interpolate4.in: Remove.
* bin/Makefile.am: Remove reference to interpolate4.in
* setup.py: Add bin/vasputil_interpolate to scripts.
2008-08-25 Janne Blomqvist <[email protected]>
* lib/python/vasputil/{__init__.py,dosplot.py,supercell.py}: New
files.
* bin/dosplot_example: New file.
* setup.py: New file.
* Makefile.am: Install python scripts via distutils.
* configure.ac: Call AM_PATH_PYTHON.
2008-08-20 Janne Blomqvist <[email protected]>
* src/supercell_modify.f90 (unnormalize): Fix unnormalization when
coordinate is < 0.5.
2008-08-07 Janne Blomqvist <[email protected]>
* config/acx_subst_fcflags.m4: More checking for ifort, use f2003 mode
for gfortran, allow gfortran to be called gfortran*.
* config/acx_fc_command_line.m4: New file, autoconf macro for checking
command line support. Copied from octopus (tddft.org).
* configure.ac: Run ACX_FC_COMMAND_LINE_ARGUMENTS macro, new contact
info.
* src/f2kcli.f90: Delete.
* src/vasputil.f90: Rename to vasputil.F90.
* src/vasputil.F90: Use results of acx_fc_command_line_arguments macro
to call correct procedures for getting command line arguments.
* src/Makefile.am: Remove f2kcli.f90, change to vasputil.F90.
* src/config.h.in: Regenerate.
* src/Makefile.in: Regenerate.
* bin/Makefile.in: Regenerate.
* aclocal.m4: Regenerate.
* Makefile.in: Regenerate.
* configure: Regenerate.
* src/depend.mk: Regenerate.
* src/{*.f90,*.F90}: Change licence to GPLv3
* COPYING: Change to GPLv3.
2008-02-27 Janne Blomqvist <[email protected]>
* src/supercell_generator.f90 (init_queue): Make queue indexing 0:qsize-1
instead of default in order for modulo to work correctly.
2007-10-10 Janne Blomqvist <[email protected]>
* src/supercell_generator.f90 (hash): Remove pure attribute as a
workaround for gfortran bug #32881.
2007-07-21 Janne Blomqvist <[email protected]>
* src/poscar_io.f90 (write_POSCAR): Format string fix.
* src/vasputil.f90: Split overly long line into two.
* lib/m/rotate.m: Rename to rotate_molecule.m.
* lib/m/translate.m: Renamce to translate_molecule.m.
* lib/m/rotatez.m: Remove.
* NEWS: Update to version 4.0.1.
* README: Likewise.
* configure.ac: Likewise.
* Makefile.am: Use new names for m-scripts, fix paths to make it possible
to use another build dir.
2006-12-07 Janne Blomqvist <[email protected]>
* poscar_io.f90 (write_POSCAR): Increase output precision.
* Makefile.am: Fix doc target.
2006-12-05 Janne Blomqvist <[email protected]>
* vasputil.f90: New utility, dumpatomsase.
* sc_file_convert.f90 (dumpatomsase): New subroutine.
2006-03-29 Janne Blomqvist <[email protected]>
* supercell_generator.f90 (generate_supercell): Bugfix in
generating final coordinates.
2006-03-29 Janne Blomqvist <[email protected]>
* poscar_io.f90: New file.
* sc_file_convert.f90: Likewise.
* supercell_generator.f90: Likewise.
* supercell_modify.f90: Likewise.
* supercell_measure.f90: Likewise.
* supercell_utils.f90: Likewise.
* supercell_io.f90: Removed.
* supercell_core.f90: Some procedures moved to new files.
* supercell_modify.f90 (centercell): New procedure.
* vasputil.f90: Add centercell utility.
2005-12-21 Janne Blomqvist <[email protected]>
* supercell_core.f90 (scgenerator): Replicate primitive cells
instead of only basis vectors.
(is_inside_cell): Use a scratch cell instead of modifying the
input argument.
* supercell_io.f90 (write_POSCAR): Don't write symbol of every
atom in debug mode.
* vasputil.f90: Correct bug for scgenerator with 2 arguments.
2005-12-14 Janne Blomqvist <[email protected]>
* vasputil.f90: New utility, runtest.
2005-10-26 Janne Blomqvist <[email protected]>
* vasputil.f90: New utility, importcoords.
* comp-ifort9.mk: New file.
* lib/m/printcoords.m: New file.
* lib/m/rotatez.m: New file.
* Makefile: Updated to include new files.
2005-10-18 Janne Blomqvist <[email protected]>
* vasputil.f90: New utility: dumpcoords.
2005-09-20 Janne Blomqvist <[email protected]>
* supercell_io.f90 (write_POSCAR): Bugfix in symbols.
* vasputil.f90: Bugfix in reading atoms for unnormalize.
2005-09-19 Janne Blomqvist <[email protected]>
* vasputil.f90: Remove symlink stuff, rename some utilities.
* Makefile: Likewise.
2005-09-16 Janne Blomqvist <[email protected]>
* supercell_core.f90 (qsort): Fix bug in quicksort.
2005-09-08 Janne Blomqvist <[email protected]>
* vasputil.f90: Correct typo in lockatoms help text.
2005-08-17 Janne Blomqvist <[email protected]>
* vasputil.f90: Add new utility, direct2cartesian.
* supercell_io.f90 (direct2cartesian_poscar): New subroutine.
2005-07-19 Janne Blomqvist <[email protected]>
* supercell_io.f90 (atomsDistance): Fix bug due to aliasing.
2005-07-18 Janne Blomqvist <[email protected]>
* vasputil.f90: Add new utility, xyz2poscar.
* supercell_io.f90 (xyz2poscar, read_xyz): New subroutines.
* supercell_core.f90 (sort_cell): New subroutine.
2005-05-04 Janne Blomqvist <[email protected]>
* supercell_io.f90 (write_POSCAR): Increased precision (now
F18.14).
* supercell_io.f90 (atomsDistance): Bugfix.
2005-04-18 Janne Blomqvist <[email protected]>
* vasputil.f90 (_MAIN): New utility included: lockatoms.
* supercell_io.f90 (lock_atoms): New subroutine.
2005-04-13 Janne Blomqvist <[email protected]>
* supercell_io.f90 (read_POSCAR): Minor improvement to species
recognition.
* supercell_core.f90 (scgenerator/hash): slightly better hash
function for the supercell generator.
2005-04-13 Janne Blomqvist <[email protected]>
* supercell_io.f90 (read_POSCAR): Improved species recognition and
input methods when reading POSCAR.
2005-04-12 Janne Blomqvist <[email protected]>
* supercell_core (scgenerator): Added a supercell
generator. (removeAtoms): Workaround for bug in Portland pgf90
5.2-4 compiler.
* vasputil.f90 (_MAIN): Code to call the supercell generator.