Third release, many new features and bugfixes

This is the third release of gpaw-tools. Many new features were added and many bug fixes were done. We are kindly asking you to help us with your issues and pull requests. We have only one rule, try to keep it simple for broad-spectrum users.

By the way, we have a new website where you can find better installation and usage notes. We are actively updating the site.

Thank you for trying and helping to `gpaw-tools to make it better.

Release notes:

• PDOS calculations.
• PW mode can use GLLB-SC xc now.
• optimize_cutoff.py and optimize_kpoints.py can use CIF, XYZ, etc... files as an input file. No need to include the ASE object inside these scripts anymore.
• The nbands parameter is changed in PW mode.
• In GW calculations, the 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 the handling of GWkpoints and GWtruncation variables are correct now.
• A new argument '-d' is added. This argument makes the script draw the DOS and band calculation results. In the past, it was a variable in the config file.
• WantedCIFexport variable is removed.
• A new argument '-r' is added. This argument makes the script pass the ground state calculations and continue with the next calculation.
• Many other small corrections.

A patch to second release

This is a minor release caused by an important bug seen on gg.py version 21.10.0.

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This is the second release for the gpaw-tools. Many new features were added and many bug fixes were done. We are kindly asking you to help us with your issues and pull requests. We have only one rule, try to keep it simple for broad-spectrum users.

Thank you for trying and helping to `gpaw-tools to make it better.

Release notes:

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

Second release, new features and bugfixes

This is the second release for the gpaw-tools. Many new features were added and many bug fixes were done. We are kindly asking you to help us with your issues and pull requests. We have only one rule, try to keep it simple for broad-spectrum users.

Thank you for trying and helping to `gpaw-tools to make it better.

Release notes:

• 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.

First Release

This is the very first and humble release for the gpaw-tools. There will be many feature requests and many issues, we know. We are kindly asking you to help us with your issues and pull requests. We have only one rule, try to keep it simple for broad-spectrum users.

Thank you for trying and helping to gpaw-tools to make it better.
S. B. Lisesivdin and B. Sarikavak-Lisesivdin

September 2021

• Corrected quickoptimize.py behavior
• Many code quality and folder structure improvements.
• Comment additions to code.
• Better README.md

August 2021

• 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 scripts PW-Electronic.py, LCAO-Electronic.py and PW-Optical-SingleCoreOnly.py scripts become 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.

July 2021

• PW-Optical-SingleCoreOnly.py script for optical calculations.
• PW-Electronic-changename.py script for electronic calculations.

March 2020

• First scripts for personal usage.