Pyprocar

Bugs
- Removed logging statements in the Structure class due to issues with handling fractional coordinates being None.

New Features
- None identified

Documentation updates
- Updated _version.py and CHANGELOG.md for new release.

Maintenance
- Merged branch 'main' of github.com:romerogroup/pyprocar into main.

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Bugs
- Improved error handling and logging in parser and vasp modules. Update file path construction to use os.path.join for better compatibility. Improve exception handling to log specific errors when parsing VASP files.

New Features
- Enhance logging format in log_utils.py by including the function name in log messages for improved traceability during debugging.
- Update FermiSurface3DConfig and FermiSurface3D class by adjusting texture size and enhancing logging for better debugging.
- Enhance ElectronicBandStructure class by improving logging for reciprocal lattice and adding a new method for calculating the reciprocal space gradient of a scalar field using Fourier methods.
- Add baseline drawing functionality to DOSPlot and configuration options for baseline parameters in DensityOfStatesConfig.
- Add logging support in parser and vasp modules for improved debugging and traceability.
- Enhance FermiSurface3DConfig and FermiVisualizer by introducing new configuration options for displaying the Brillouin zone and axes.
- Enhance Bandstructure2DConfig and BandStructure2DVisualizer by adding new configuration options for clipping the Brillouin zone and saving animations.

Documentation
- Update version.
- Update README.md.
- Update _version.py and CHANGELOG.md due to new release.

Maintenance
- Refactor various classes and methods for improved logging, code clarity, maintainability, organization, and consistency.
- Standardize parameter formatting and enhance logging messages.
- Introduce verbosity control and cache management for data parsing in multiple modules.
- Refactor logging implementation across multiple modules to use a centralized logger instance.
- Merge branches and pull requests for better integration.

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Bugs
- Fix Fermi surface contour path extraction method

New Features
- None identified

Documentation updates
- Minor formatting improvements in docstrings and code structure
- Updated example scripts and notebooks
- Update _version.py and CHANGELOG.md due to new release

Maintenance
- Adjusted default colormap in fermi_surface_2d.yml
- Refactor data directory paths in examples to use os.path.join for improved readability and consistency. Updated multiple scripts to ensure compatibility with the new path structure.
- Minor code style adjustments in the Structure class
- Merge branch 'main' of github.com:romerogroup/pyprocar into main

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Bugs
- Fixed bug with `EBSPlot` due to handling of `labels` keyword, now defaults to a list with an empty string to avoid errors.

New Features
- Changed the source of `__version__` to `.version` for automatic updates on releases to GitHub and PyPI.

Documentation
- Documentation update.

Maintenance
- Updated publish workflow.
- Updated `_version.py` and `CHANGELOG.md` due to new release.
- Merge branch 'main' of github.com:romerogroup/pyprocar into main.

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Bugs
- Bug Fix: The method to export band structure did not account for `self.kpath` being `None` due to `atomicplot`.

New Features
- Added updated workflow script.

Documentation
- Updated CHANGELOG.md.

Maintenance
- Updated GitHub workflow scripts.
- Updated `_version.py` and CHANGELOG.md due to new release.

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Bugs
- Bug fix in filter for handling more than 10K kpoints in band filtering
- Fixed issue in fermi3d cross section slicer where arrow was not initialized in non-spin texture case
- Bug fix in fermisurface2d plot's output from skimage contour, requiring interpolation to map back to kmesh
- Bug fix in parsing of high symmetry points grid value
- Added exception handling for scenarios where no fermisurface is found, indicating the structure may not be metallic
- Bug in scriptfermi2d where symmetry operation did not apply in spin texture case
- Fixed bug in ebs_plot due to a typo in grid_linestyle

New Features
- Added publishing back into workflow and completed testing
- Introduced option to export bandsplot data
- Added more configurations for user control over plot parameters
- Added conda env.yml for dependency management
- Implemented GitHub action workflow for automated deployment to PYPI
- Added procar symmetry operations to ElectronicBandStructure
- Allowed QE and ELK to automatically shift by Fermi level
- Modified the QE parser to retrieve Fermi energy from scf.out

Documentation
- Updated _version.py and CHANGELOG.md for the new release
- Enhanced CHANGELOG with recent changes upon package release

Maintenance
- Removed dependencies from requirements.txt and migrated them to pyproject.toml
- Corrected the consistency of QE output results in angstrom to match VASP
- Made changes to ensure that the list of modes is sourced from cfg/dos.py
- Added option to normalize DOS by integral or max, requiring normalization mode specification in dosplot

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Old Changelog