= vasputils changelog

== Master (for 0.1.6)

== Version 0.1.5 [2016-05-11] released
* Add VasprunXml::calculation_basis
* Add VasprunXml::elements
* Add VasprunXml::calculation_cells

== Version 0.1.4 [2016-05-09] released
* Refactoring of unused variables
* Add VasprunXml::calculation_energies

== Version 0.1.3 [2016-04-20] released
* Add 'incar generate --overwrite'
* Bugfix 'vaspdir qsub'
* Bugfix 'vaspdir show --dirs-with-matches'
* Use vasputils.gemspec instead of Gemfile

== Version 0.1.2 [2016-03-11] released
* bugfix for 'vasprunxml pdos --sum' 

== Version 0.1.1 [2016-03-11] released
* Add command
    * bin/vasprunxml
    * bin/incar
    * bin/kpoints
* poscar substitute -a option
* Remove bin/resetvaspdir.     Use 'bin/vaspdir reset'
* Remove bin/runvaspdir.       Use 'bin/vaspdir exec'
* Remove bin/showvaspdir.      Use 'bin/vaspdir show'
* Remove bin/resetvaspgeomopt. Use 'bin/vaspgeomopt reset'
* Remove bin/runvaspgeomopt.   Use 'bin/vaspgeomopt exec'
* Remove bin/showvaspgeomopt.  Use 'bin/vaspgeomopt show'
* Remove bin/vaspspcond
* Remove bin/qsubvasp
* Change INCAR interface, inherited from Hash
* Remove bin/geomoptposcar.    Use 'bin/poscar snapgeomopt'
* Remove bin/symposcar

== Version 0.1.0 not released
* Small revision of output of 'showvaspdir' to show zero at the tail of toten.
* LAST_UPDATE in 'showvaspdir -a' is changed to be "time ago".
* Small revision of output of 'symposcar' to include 'operation_id'

* Add bin/vaspdir with subcommands;
    - 'vaspdir show' shows inspect VaspDir, instead of showvaspdir.
    - 'vaspdir run'  runs vasp calculation, instead of runvaspdir.
    - 'vaspdir reset' reset to inital state of VaspDir, instead of resetvaspdir.
* bin/vaspgeomopt is made, instead of showvaspdir, etc.

* Poscar, Kpoints, Incar, Potcar modules converted to class.
* Change interface of poscar.parse and poscar.load_file to return poscar class instance.
* Add poscar.to_cell
* Add poscar.load_cell
* Add bin/poscar
* Add bin/potcar
* Add vaspspcond including subcommand 'vary', instead of varycondition.
* Add VaspUtils::VasprunXml
* Add bin/geomoptposcar
* Add subcommand `povray' to bin/poscar
* Add element order to Poscar.dump

== Version 0.0.12 [2014-08-30] released
* Update bin/symposcar .
* Add options to bin/checkvasp and modified output format.
* Rename VaspGeomOpt to VaspGeometryOptimizer
* Add VaspGeometryOptimizer::reset_init
* Add VaspGeometryOptimizer::reset_next
* Add VaspGeometryOptimizer::reset_reincarnation
* Add bin/resetvaspgeompot
* Remove bin/nextvasp. Use bin/resetvaspgeomopt -n.
* Rename bin/setvaspdir to bin/resetvaspdir
* Remove optiions from bin/resetvaspdir
* Change prefix for subdir of VaspGeomOpt from "try" to "geomopt"
* Change indent width from 2 to 4.
* Add bin/varycondition and related libraries.
* Raise InitializeError when VaspGeometryOptimizer.new is failed.
* Divide bin/checkvasp to bin/showvaspdir and bin/showvaspgeomopt.
* Divide bin/runvasp to bin/runvaspdir and bin/runvaspgeomopt.
* Add some options to bin/showvaspdir
* Update dependency on other gems.

== Version 0.0.11
* Modify bin/qsubvasp
* Add VaspUtils::generate_kmeshes
* Add example/dot.vasputils
* Add Setting class
* Add Potcar::Concatenater
* Add Incar.dump
* Modify vasputils/poscar.rb to adjust vasp 5.2 style
* Renamed and modified bin/rmvaspout to bin/redovasp
* Add bin/nextvasp

== Version 0.0.10
* Delete Outcar.volume
* Delete Outcar.irreducible_kpoints
* Accelerate Outcar, using UNIX commands: grep, tail, and head
* Modify bin/symposcar
* Add bin/rmvaspout
* Change name space for classes

== Version 0.0.9
* Add VaspDir.poscar
* Add bin/checkvasp
* Delete bin/lsvasp, bin/lsvaspdir, bin/lsvaspseries

== Version 0.0.8
* Modified bin/qsubvasp, add -g option

== Version 0.0.7
* Modified bin/qsubvasp

== Version 0.0.6
* bin/qsubvasp is added
* lib/vaspdir is modified to raise ExecuteError when vasp failed

== Version 0.0.5
* Modifiy error process in VaspDir.calculate
* Add qsubvasp

== Version 0.0.4
* Modified to use Comana
* bin/runvasp is added
* VaspDir is modified
* VaspGeomOpt is added

== Version 0.0.3