Releases | Open Source Science

eminus -

New features
- Add KSDT and CORRKSDT thermal functionals
- Implement time reversal symmetry in k-point objects
Coding style
- Typing improvements
  - Remove PEP 695 syntax and use TypeAlias again
  - Use typing.override and typing.Self
  - Miscellaneous fixes
  - Typecheck in CI also on changes in stub files
- Small cleanups
  - Make the pyproject.toml a lot shorter
  - Adoption and cleanup of Ruff rules
Miscellaneous
- Change build backend from setuptools to hatchling
  - Improve build performance
  - Support PEP 639 license identifiers
  - Support reproducible builds
  - Include all tests in source distributions
- Restructure dependencies
  - Rename extras (see Breaking section)
  - Remove the symmetry extra
  - Make the dev optional-dependency a dependency-group
  - Update dev dependency versions, requires Python 3.10
  - Remove coverage and notebook from dev dependencies
- Allow recentering unbuilt Atoms objects
- Fix saving unbuilt Atoms objects as JSON or HDF5
- Fix Gk2 and Gk2c not being cleared when performing Atoms.clear()
- Set default values for uninitialized Atoms attributes to None
- Allow pathlib paths in the view function
- Fix and build the Nix package properly, use Python 3.13
- Reduce notebook file sizes
Breaking
- Two extras have been renamed for brevity
  - dispersion is now called d3
  - viewer is now called gui

- Python
Published by wangenau 9 months ago

eminus -

New features
- Allow setting of potential parameters
- Add long-range Coulomb potential
- Add a callback method for customizable SCF workflows
Miscellaneous
- Improve performance of CUBE writing
- Improve Coulomb potential to use it with different atomic species
- Fix aspect mode in cell viewer which previously distorted the cell
- Fix sampling of non-cubic cells
- Fix density viewer of non-cubic cells
- Fix sign of SCF differences
- Fix number of bands when overwriting atomic charges
- Use the creation year of a file in copyright notices

- Python
Published by wangenau 11 months ago

eminus -

New features
- eminus paper release!
- Add Jax powered FFT operators as an extra (thanks to @artemfilatov1)
Miscellaneous
- Improve GDSMFB thermal functional
- Rename use_torch to backend in config
- Drop Python 3.7 support
- Rework type hints
- Update citation information

- Python
Published by wangenau about 1 year ago

eminus -

New features
- Add GDSMFB thermal functional (thanks to @theonov13)
- Improve HDF5 extra
  - Proper dataset and group creation
  - Support compression
  - Recognize more file types
- Weekly builds
- Produce PyPI and Docker build attestations
Miscellaneous
- Miscellaneous CI improvements
- Migrate from pip to uv in Docker and CI
- Update Docker image to Python 3.13
  - Use Jupyter lab instead of notebook

- Python
Published by wangenau about 1 year ago

eminus -

New features
- eminus preprint release!
- Full type hint support!
- Rewritten minimizer
  - Massive speedup for more k-points
  - Fixed some convergence issues
- Add non-iterative SCDM localization
  - Use them as the initial guess for Wannier localization
  - Use Wannier orbital COMs for FLO generations if no FODs are given
- Add magnetization functions
- Add POSCAR read and write functions
- Add a simple HDF5 file extra
- Allow setting of external functional parameters (internal and in pylibxc)
Coding style
- Reformat the codebase using Ruff
- Activate more linting rules
- Add SPDX license identifiers
- Modernize CI pipelines
- Add CI release pipelines
- Move tox.ini and setup.py contents to pyproject.toml
- Merge all handle_k decorators into one
Miscellaneous
- Fix hexagonal grid generation
- Fix gradient convergence check, get_ip, and Efermi in extras/viewer
- Allow plotting densities in viewer functions for all unit cell types
- Add an option to plot both spin channels in band structure plots
- Add DOS calculation and plot functions
- Add an isovalue keyword to the density viewer
- Reduce the default surfaces from 20 to 10 in the density viewer to improve performance
- Add pass-through keyword arguments in the Cell creation
- Add view and write class methods to Atoms, SCF, and KPoints objects
- Set default values for uninitialized SCF attributes to None
- Mark the log attribute as private in Atoms and SCF classes
- Sync GTH files (this changes values for Na-q9)
- Small tests improvements
- Update Docker image to Python 3.12
- Indicate Python 3.13 support
- Use Python 3.13 as the CI base image
- Add an eminus Discord server
- Add citation information
Breaking
- Cleanup main namespace by only including unified read and write functions
- The rewritten minimizer will change the convergence behavior of some systems!

- Python
Published by wangenau over 1 year ago

eminus -

New features
- Stabilized Fermi smearing!
Updated docs
- Restyle many documentation pages
- Add a citation page
- Add an overview page with a workflow example
- Add a smearing example
Miscellaneous
- Small performance improvements
- Temperature unit conversion functions
- Tests for the smearing implementation
- Update Ruff rules
- Misc coding style updates

- Python
Published by wangenau about 2 years ago

eminus -

New features
- Add k-points!
  - Add k-point dependent calculations
  - Add a k-points object
  - Add a band structure, k-point, and Brillouin zone viewer
  - Add minimization functions for fixed Hamiltonians
- Add a symmetry extra to symmetrize k-points
Updated docs
- Add k-point examples
- Increase coverage precision
Coding style
- Activate several Ruff rules
- Lint check notebooks
- Rewrite operator handling
- Add a lot of new tests
Miscellaneous
- Add a contour line viewer
- Plot lattice vectors in the view_atoms function
- Add a NixOS CI test
- Add a Nix lock file
- Use Python 3.12 as the CI base image
- Move Matplotlib to dev extras
- Unpin the notebook version
- Small performance improvements, e.g, in Atoms object creation
Experimental
- Smearing functionalities
- Density of states function

- Python
Published by wangenau about 2 years ago

eminus -

New features
- Add a Cell generation function
- Add k-point generation functionalities
- Add support to handle trajectory files
Updated docs
- Add a FOD optimization and a reduced density gradient example
- Add references to data
Miscellaneous
- Breaking:
  - Rename X to pos in Atoms
  - Merge R into a in Atoms
- Indicate Python 3.12 support
- Support viewing multiple files
- Support non-cubic cells in Atoms, io, and viewer functions
- Support viewing multiple files
- Fix Nix flake

- Python
Published by wangenau over 2 years ago

eminus -

New features
- Complete rewrite of the Atoms and SCF classes
  - Easily allow systems with different charge or multiplicity
  - Document all public properties
  - Use properties when parsing input arguments
  - Allow direct setting of attributes
  - Better input handling
  - Use an Occupations object to store electronic states information in Atoms
  - Use a GTH object to store GTH data in SCF
  - Add some properties to the objects, e.g., the volume element dV in Atoms
  - Indicate non-input arguments and non-results as private or read-only
  - Breaking:
    - Use unrestricted instead of Nspin
    - Use spin and charge instead of Nstate and f
    - Remove f and s as keyword arguments, can be set after initialization
    - Remove cgform as a keyword argument, use the run function to pass it to minimizers
    - Rename min keyword to opt
    - Merge symmetric with guess
- Add DFT-D3 dispersion correction as an extra
Updated docs
- Add a theory introduction page
- Add documentation to module data/constants
- Add a list of all packages and their respective licenses
- Re-add documentation of operators to Atoms
- Add a custom functional example
- Improve the geometry optimization example
- Add PNGs to the downloads section
- Sort attributes groupwise
- Fix a lot of typos
Coding style
- Type check with mypy
- Fix a lot of type warnings from mypy
- Add type hints to scripts in docs and setup.py
- Rename some arguments to not shadow builtins
Miscellaneous
- Create the eminus-benchmarks repository
  - Move the SimpleDFT example to said repository
- Small performance improvements, mostly for meta-GGAs
- Add an error message when attempting to use operators of an unbuilt Atoms object
- Add Matplotlib to the viewer setup to generate images in the examples
- More tests, e.g, for different spin and charge states
- Add a small demo function

- Python
Published by wangenau over 2 years ago

eminus -

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 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 xctype and isconverged 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

- Python
Published by wangenau over 2 years ago