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Release notes

Development version

  • Default values of variables are changed.
  • Previous -i (input) argument is changed as -g (geometry). It is more logical, because it is used for geometry.
  • Previous -c (config) argument is changed as -i (input). It is more general, convenient and understandable.
  • gg.py can now work with just enough number of variables. Previously, it must see all variables.
  • kpts_density is added.
  • Units used in cube file are changed for Bader analysis.
  • There is no general config file anymore.
  • Small bugfixes.

Version 21.11.0

  • PDOS calculations.
  • PW mode can use GLLB-SC xc now.
  • optimize_cutoff.py and optimize_kpoints.py can use CIF, XYZ, etc… files as input file. No need to include the ASE object inside these scripts anymore.
  • The nbands parameter is changed in PW mode.
  • In GW calculations, calculation could not be done because of interpolation in drawing the figure when the data did not have a minimum of 3 points. Now there is a variable to use interpolation or not.
  • In GW calculations, gpawsolve.py can write quasiparticle energies to a file separately.
  • DFT+U calculation ability is added for PW and LCAO modes.
  • gg.py is better now. It is compatible with new arguments and removed variables. It can run in any directory and handling of GWkpoints and GWtruncation variables are correct now.
  • A new argument ‘-d’ is added. This argument makes script draw the DOS and band calculation results. In the past, it was a varible in the config file.
  • WantedCIFexport variable is removed.
  • A new argument ‘-r’ is added. This argument makes script pass the ground state calculations and continue with the next calculation.

Version 21.10.1

  • An important bug made it impossible to work with existing examples with gg.py. It is now resolved.

Version 21.10.0

  • 5 different examples are added to show simply different usage cases.
  • Initializing magnetic moment problem is solved.
  • Version argument is added.
  • GW parameters are also added to gg.py
  • Add some optical parameters to config files and gg.py.
  • Major change: gpawsolve.py and gg.py are now working as commands. Config files can be used as general input files, you can put ASE Atom object plus every parameter that gpawsolve.py accepts. If you want, you can provide a CIF file instead of using an atom object. You can run gpawsolve.py and gg.py from any folder.
  • Optical: Refractive index, extinction index, absorption, and reflectivity calculations.
  • gg.py is now opening ase gui when the user clicks the structure image.
  • New argument parsing scheme for better future usages.
  • Very basic PW-EXX mode with HSE06 and PBE06. (Only some ground-state calculations.)
  • Adding GW0 and G0W0-GW0 selector.
  • Adding GW approximation to gpawsolve.py (only bands).
  • Many other small corrections.

Version 21.9.0

  • Corrected quickoptimize.py behaviour.
  • Many code quality and folder structure improvements.
  • Comment additions to code.
  • Better README.md.
  • gg.py which is a GUI for gpaw-tools is added to project. It can do all gpawsolve.py’s features in a graphical way!
  • gpawsolve.py can be run solely as a command now (This is needed for a GUI project).
  • All three scriptsPW-Electronic.py, LCAO-Electronic.py and PW-Optical-SingleCoreOnly.py scripts becomes a single for-all-case script: gpawsolve.py.
  • PW-Electronic-changename.py script becomes PW-Electronic.py.
  • Spin-polarized results in PW-Electronic-changename.py script.
  • All-electron density calculations in PW-Electronic-changename.py.
  • CIF Export in PW-Electronic-changename.py script.
  • Better parallel computation.
  • Several XCs available for PW.
  • LCAO-Electronic.py script.
  • Strain minimization in PW only.
  • BFGS to LBFGS, Small many changes have been done.

Preversion

  • PW-Optical-SingleCoreOnly.py script for optical calculations.
  • PW-Electronic-changename.py script for electronic calculations.
  • First scripts for personal usage.