Recent Releases of pyprocar
pyprocar - v6.5.0
v6.5.0 (06-20-2025)
Bugs
- Fixed documentation link for Read the Docs
- Updated publication links in getting started documentation
- Updated license inclusion method in authors.rst
- Refactored reciprocal lattice vector extraction logic
- Increased maxdistance in _keeppointsnearsubset
- Handled empty Fermi surfaces in FermiDataHandler
- Updated download function import in init.py
- Renamed dir parameter to dirpath in extractidealtest_data
New Features
- Added GitHub workflow scripts for release management
- Revised README structure and added installation instructions
- Enhanced documentation with new showcase images and sections
- Added architecture overview and new image to documentation
- Enhanced downloadtestdata function with threading
- Improved tests and test data management
- Added Read the Docs configuration file for documentation build
- Enhanced merge message generation for pull requests
- Implemented commit message summarization with previous context
- Added PR summarization script and workflow
Documentation
- Updated documentation theme options and styling
- Revised contributing guidelines for clarity and completeness
- Added contributing guide to enhance community engagement
- Updated Sphinx configuration and added Monokai color style
- Updated commit message generation guidelines
- Added myst_parser to documentation dependencies
Maintenance
- Moved to Read the Docs; removed built docs and moved Sphinx source to docs directory
- Removed updatemergecommit.py script and associated workflow
- Organized test structure and updated dependencies
- Consolidated and reorganized import statements
- Cleaned up import statements and improved formatting
- Updated file handling to use Path objects in various classes
- Python
Published by lllangWV 12 months ago
pyprocar - v6.4.5
v6.4.5 (05-27-2025)
Bugs
- Handled case of no rotations provided in ibz2fbz method
New features
- None identified
Documentation updates
- Updated CHANGELOG.md due to new release
Maintenance
- Merged branch 'main' of github.com:romerogroup/pyprocar into main
- Python
Published by lllangWV about 1 year ago
pyprocar - v6.4.3
v6.4.3 (04-30-2025)
Bugs
- Fixed issue in VASP where it returns an empty list for missing symmetry group operators
New features
- None identified
Documentation updates
- Updated CHANGELOG.md due to new release
Maintenance
- Merged branch 'main' of github.com:romerogroup/pyprocar into main
- Python
Published by lllangWV about 1 year ago
pyprocar - v6.4.2
v6.4.2 (04-29-2025)
Bugs
- None identified
New Features
- Added unit tests for VASP OUTCAR file parsing
- Added texture_clim parameter to FermiSurface3DConfig and updated FermiVisualizer for texture scaling
- Added properties to BrillouinZone2D for cell centers and face arrays
- Added FermiSurface class for 3D visualization of Fermi surfaces
- Added interpolation functions for 3D meshes using FFT
- Added weighted options to UnfoldingConfig and updated logging in scriptUnfold.py
Documentation
- Deleted updating_pyprocar.md
- Updated _version.py and CHANGELOG.md due to new release
Maintenance
- Updated workflow for releases
- Removed generated version file from repository
- Updated .gitignore to exclude pyprocar version file
- Updated .gitignore to include linked data directory
- Refactored various classes for improved readability, organization, and functionality
- Enhanced EBSPlot class with improved masking and logging
- Merged branch 'main' of github.com:romerogroup/pyprocar into main
- Updated .gitignore to include pyrightconfig.json and .cursor
- Removed logging size of color and width mask
- Python
Published by lllangWV about 1 year ago
pyprocar - v6.4.1
v6.4.1 (03-16-2025)
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.
- Python
Published by lllangWV about 1 year ago
pyprocar - 6.4.0
v6.4.0 (03-16-2025)
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.
- Python
Published by lllangWV about 1 year ago
pyprocar - 6.3.3
v6.3.3 (03-01-2025)
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 fermisurface2d.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
- Python
Published by lllangWV over 1 year ago
pyprocar - v6.3.2
6.3.2 (01-12-2025)
Bugs
- Fixed bug with
EBSPlotdue to handling oflabelskeyword, now defaults to a list with an empty string to avoid errors.
New Features
- Changed the source of
__version__to.versionfor automatic updates on releases to GitHub and PyPI.
Documentation
- Documentation update.
Maintenance
- Updated publish workflow.
- Updated
_version.pyandCHANGELOG.mddue to new release. - Merge branch 'main' of github.com:romerogroup/pyprocar into main.
- Python
Published by lllangWV over 1 year ago
pyprocar - v6.3.1
6.3.1 (10-11-2024)
Bugs
- Bug Fix: The method to export band structure did not account for
self.kpathbeingNonedue toatomicplot.
New Features
- Added updated workflow script.
Documentation
- Updated CHANGELOG.md.
Maintenance
- Updated GitHub workflow scripts.
- Updated
_version.pyand CHANGELOG.md due to new release.
- Python
Published by lllangWV over 1 year ago
pyprocar - v6.3.0
PyProcar v6.3.0 - New Deployment Workflow and Bug Fixes
What's New:
This release introduces a new GitHub Actions workflow to automate the deployment process, alongside several important bug fixes for enhanced functionality.
6.3.0 (10-03-2024)
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 ebsplot due to a typo in gridlinestyle
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
- Python
Published by lllangWV over 1 year ago
pyprocar - v6.2.1
[v6.2.1] - 2024-07-23
What's New
New Features
- Symmetrization Method: Introduced a new symmetrization method that significantly speeds up the process of expanding irreducible k-points to the full Brillouin zone.
- Fermi Surface Projection Method: Added a new method for projecting values onto the Fermi surface. This method utilizes points near the Fermi surface for interpolation, improving accuracy and performance.
Refactors
- Electronic Band Structure (EBS) Refactor: Improvements and optimizations have been made to the Electronic Band Structure module,
- Density of States (DOS) Refactor: The Density of States module has been refactored to improve its functionality and performance.
- Python
Published by lllangWV almost 2 years ago
pyprocar - v6.2.0
What's New in pyprocar v6.2.0
We are excited to announce the release of pyprocar v6.2.0! This update brings significant improvements and bug fixes that enhance both the performance and functionality of the package. Here’s what’s new:
Major Bug Fixes
- FermiSurface3D & BandStructure2D: We've addressed a critical bug in the handling of orbital and property projections. The issue involved incorrect mapping of projection values to the
pyvista.PolyDataobject. This fix ensures accurate visualization and analysis capabilities.
Performance Enhancements
- Fermi Surface Projections: The projections of the Fermi surface now generate much quicker. This improvement significantly reduces computation time.
Updated Requirements
- Numpy Compatibility: We have updated the package requirements to address compatibility issues. Please note that numpy version 2.0 is now incompatible with pyprocar. Ensure you are using a compatible version of numpy to avoid any disruptions.
We encourage all users to update to the latest version to take advantage of these improvements. As always, we appreciate your feedback and contributions to making pyprocar better.
- Python
Published by lllangWV almost 2 years ago
pyprocar - v6.1.10
Here's a draft for your Python package release description for PyProcar version 6.1.10:
PyProcar Version 6.1.10 Release Notes
We are pleased to announce the release of PyProcar version 6.1.10. This update includes several bug fixes and improvements aimed at enhancing functionality and user experience. We strongly recommend all users to update to this latest version for the best performance and features.
Updates and Enhancements:
- Density of States Fixes: Resolved issues affecting the calculation accuracy in the density of states module.
- Parser Improvements:
- Elk Parser: Enhanced the Elk parser.
- Quantum Espresso Parser: Upgraded the Quantum Espresso parser to fix known parsing errors.
- Pyposcar Bug Fixes: Addressed bugs in the Pyposcar module.
- Documentation Updates: Our documentation has been updated to reflect all recent changes and provide users with clearer guidance.
Behavioral Changes:
- Fermi Energy Specification: Users must now explicitly specify the Fermi energy when utilizing functions across all supported codes. This change ensures greater control and precision in computations.
Feature Enhancements:
- 2D Fermi Surface Updates:
- Improved the scaling of arrow density on 2D Fermi surfaces to provide clearer and more meaningful visual representations.
For detailed information on the changes and new features, please visit our official documentation or check out the changelog included in the package.
- Python
Published by lllangWV almost 2 years ago
pyprocar - v6.1.9
- Changed the default behavior of the plots to not shift by the Fermi energy. The user must provide the fermi energy to apply the shift. This is to avoid issues of not using the self-consistent Fermi Energy in some DFT codes.
- Added overlay modes to the density of states
- Updated docs and examples
- Python
Published by lllangWV about 2 years ago