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Published July 10, 2023 | Version v2.5.0
Software Open

wangenau/eminus: v2.5.0

Authors/Creators

  • 1. Friedrich-Schiller-Universität Jena: Jena, Thüringen, DE
  • 2. Taiwan Semiconductor Manufacturing
  • 3. Center for Advanced Systems Understanding

Description

  • New features
    • Add meta-GGA functionals!
      • Use all meta-GGAs that don't need a Laplacian from Libxc using pylibxc or PySCF
    • Improved minimizer
      • Add new auto minimizer that functions like pccg but can fallback to sd steps
      • Add Dai-Yuan conjugate-gradient form
      • Fancier-looking output from the minimizer
      • Option to converge the gradient norm
      • Print <S^2> after an unrestricted calculation
      • Add eigenenergies to the debug output
    • Improved file viewer
      • Support PDB files
      • Allow usage outside of notebooks
  • Updated docs
    • Update the introduction page in the documentation
    • Upload the HTML coverage report
  • Coding style
    • Simplify H function
    • Simplify minimizer module
    • Reduce McCabe code complexity
    • Switch linter from flake8 to Ruff
    • Comply with different linting rules, e.g., use triple-quotes in docstrings
    • More tests and more coverage
  • Miscellaneous
    • Performance fix by using precomputed values correctly
    • Improve GGA performance
    • Do an unpaired calculation automatically if the system is unpaired
    • Option to use a symmetric initial guess, i.e., the same guess for both spin channels
    • Add trajectory keyword to XYZ and PDB writer to append geometries
    • Read the field data from CUBE files
    • New functions for the
      • Electron localization function (ELF)
      • Positive-definite kinetic energy density
      • Reduced density gradient
      • Expectation value of S^2 and the multiplicity calculated from it
    • Option to set a path to directories containing GTH pseudopotential files
    • The SCF class now contains the xc_type and is_converged variables
    • Support functional parsing using pylibxc
    • Allow using custom densities when using the atoms viewer
    • Remove Gaussian initial guess
    • Remove exc_only keyword from functionals since it was basically unused
    • Fix GTH files not being installed when using the PyPI version
    • Fix mapping of field entries with the respective real-space coordinate
    • Fix GGA SIC evaluation

Files

wangenau/eminus-v2.5.0.zip

Files (8.0 MB)

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md5:af384c1915b19a330cfcad52d8ed8a5b
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Additional details

Related works

Is identical to
https://gitlab.com/wangenau/eminus (URL)