Releases: romerogroup/pyprocar
Releases · romerogroup/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 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
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.
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.
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.
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