Third release of 2022, many new features and fixes

[sblisesivdin]

This is the third release of gpaw-tools in 2022. The most important feature which is added in this release is the successful implementation of HSE06 calculations. Users can continue with the new example called "Si-with-HSE". In this release, we added 4 new keywords: Fix_symmetry, Ground_convergence, Band_convergence and Occupation. Also, there are many small fixes and features are added.

We are also 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

• Successful HSE03, HSE06 calculations for ground state, DOS and band structure.
• New example for HSE06 calculations: Si-with-HSE.
• Colorize errors, warnings, and information output with ANSI codes.
• Proper error handling for restart mode "file not found" error.
• No need to import ASE object inside optimization scripts. Optimizations are working with CIF files only.
• New keyword Fix_symmetry added to gpawsolve.py, gg.py for preserving the spacegroup symmetry during optimization.
• Small changes in the gg.py
• gpawsolve.py now prints previous and final spacegroup information and usable special points information for band structure calculations.
• -v argument now shows version information of gpaw-tools, and used GPAW, and ASE. It gives more choice for possible tarball and zipball packages. Also, it does not give an error in case of no internet connection available.
• 3 new keywords Ground_convergence, Band_convergence and Occupation are added to gpawsolve.py, gg.py and examples.
• Fix do_all_examples.sh Bash script.
• Optimization scripts do not need ASE object insertion. They can run with using CIF file as an argument.
• RawPDOS, which gives PDOS over orbitals, is added.
• For band calculations, the result file in JSON format is added. This file can be opened with ase band-structure command.

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