pypwdft 0.3.0__tar.gz

pypwdft-0.3.0/CHANGELOG.md

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+# Changelog
+
+All notable changes to PyPWDFT are documented in this file. The project
+follows [Semantic Versioning](https://semver.org/).
+
+## [0.3.0] - 2026-11-15
+
+This release replaces the public interface. Scripts written for 0.2.x need to
+be ported; see *Migrating from 0.2.x* below.
+
+### Added
+
+- High-level API: `Structure`, `PWDFT`, `SCFSettings`, `GTH`, and `DFTResult`
+  with typed `EnergyComponents`, `OrbitalSet`, `BasisInfo`, and `SCFInfo`
+  results.
+- GTH frozen-core pseudopotentials with local and non-local terms. The
+  GTH-PADE and GTH-PBE families are bundled (from eminus / CP2K) and matched
+  automatically to the chosen functional; `GTH(charges=...)` selects
+  alternative valence configurations.
+- PBE exchange-correlation functional alongside LDA (Slater + VWN5).
+- Spherical plane-wave cutoff and a separate density cutoff
+  (`density_cutoff`, default four times `cutoff`).
+- Block Davidson eigensolver, restarted from the previous SCF orbitals, as the
+  default. The ARPACK Lanczos solver remains available through
+  `eigensolver="arpack"` and is checked against missed degenerate states.
+- Pulay density mixing (default) and linear mixing; convergence is judged on
+  both the energy change and the density residual.
+- Optional CuPy/CUDA backend (`device="cuda"`) and a `threads` option that
+  avoids BLAS/FFT thread contention.
+- Real-valued Γ-point orbitals, with rotation inside degenerate levels.
+- Contour plotting through `DFTResult.plot_orbitals` (including
+  `plane="auto"`, `ngrid`, `tick_rotation`, `show_imaginary_norm`) and
+  `DFTResult.plot_density`.
+- Rewritten Sphinx documentation (installation, getting started, background,
+  usage, API reference), published on GitHub Pages.
+- LaTeX technical note on the pseudopotential implementation
+  (`technical-notes/`).
+- New examples: H2, CO, benzene, and cutoff-convergence studies.
+
+### Changed
+
+- `matplotlib` and `threadpoolctl` are now runtime dependencies.
+- The package version is read from the installed distribution metadata
+  (`pypwdft.__version__`); `pypwdft/_version.py` is gone.
+- Packaging is defined entirely in `pyproject.toml`; `setup.py` is gone.
+- Documentation is built and deployed to GitHub Pages by GitHub Actions.
+
+### Removed
+
+- `PyPWDFT`, `PeriodicSystem`, and `SystemBuilder` are no longer exported from
+  `pypwdft`; `SystemBuilder` has been removed entirely.
+- The `mendeleev` dependency.
+- Conda packages: PyPWDFT is no longer built for the `ifilot` Anaconda
+  channel; install it from PyPI with `pip install pypwdft`.
+
+### Migrating from 0.2.x
+
+```python
+# 0.2.x
+from pypwdft import PyPWDFT, SystemBuilder
+system = SystemBuilder().from_name("CH4", npts=32, sz=10)
+res = PyPWDFT(system).scf()
+
+# 0.3.0
+from pypwdft import PWDFT, Structure
+structure = Structure.from_name("CH4", cell=10)
+result = PWDFT(structure, cutoff=40, xc="lda", pseudopotential="gth").run()
+print(result.energy.total)
+```
+
+Calculations are now specified with a kinetic-energy `cutoff` (Hartree)
+instead of a number of grid points. 0.2.x was all-electron only; pass
+`pseudopotential="all-electron"` to reproduce that model.
+
+## [0.2.2] - 2025-02-11
+
+### Fixed
+
+- Conda packaging: the build workflow now uploads the `.conda` package format
+  to the Anaconda channel instead of `.tar.bz2`.
+
+## [0.2.1] - 2025-02-11
+
+No functional changes to the library.
+
+### Added
+
+- Bundled BH3 molecule (`SystemBuilder().from_name("BH3")`).
+- Usage documentation on visualizing molecular orbitals: two-dimensional
+  projections and isosurfaces, with upsampling by quintic interpolation or in
+  the frequency domain.
+- Examples for CH4 and CO isosurfaces, orbital orthonormalization, and
+  real/reciprocal-space transforms.
+- PyPI, Anaconda, and build-status badges on the documentation front page.
+
+### Changed
+
+- CI uses version 4 of the GitHub artifact actions; the documentation
+  workflow builds from `master`.
+
+## [0.2.0] - 2024-09-30
+
+No functional changes from 0.1.0.
+
+## [0.1.0] - 2024-09-30
+
+Initial release.
+
+### Added
+
+- Plane-wave DFT solver for isolated molecules in a cubic, periodic unit cell
+  with Γ-point sampling (`PyPWDFT`, `PeriodicSystem`).
+- All-electron Coulomb potential (no pseudopotentials), with an Ewald sum for
+  the nuclear repulsion.
+- LDA exchange-correlation: Slater exchange and VWN5 correlation.
+- A single basis set and FFT grid for both the orbitals and the electron
+  density, specified by the number of grid points per direction.
+- Self-consistent field procedure (`PyPWDFT.scf()`) with ARPACK (`eigsh`)
+  diagonalization and damped density mixing.
+- Choice of FFT module: NumPy, SciPy, or pyFFTW (default).
+- `SystemBuilder` with bundled molecules (benzene, BF3, CH4, CO, CO2,
+  ethylene, H2, H2O, He, LiH, NH3) and XYZ-file input.
+- Sphinx documentation, examples, and wheels on PyPI and the `ifilot`
+  Anaconda channel.
+
+[0.3.0]: https://github.com/ifilot/pypwdft/compare/v0.2.2...v0.3.0
+[0.2.2]: https://github.com/ifilot/pypwdft/compare/v0.2.1...v0.2.2
+[0.2.1]: https://github.com/ifilot/pypwdft/compare/v0.2.0...v0.2.1
+[0.2.0]: https://github.com/ifilot/pypwdft/releases/tag/v0.2.0
+[0.1.0]: https://pypi.org/project/pypwdft/0.1.0/