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@lllangWV lllangWV released this 03 Oct 03:52
· 9 commits to main since this release
6.3.0
68ce7a9

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
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