pengWann - pengWann v0.5.2

Documentation 📖

• Add installation instructions for conda #32
  • Made possible by the contribution of a conda-forge recipe in conda-forge/staged-recipes#29675
• Various edits to the JOSS paper #38 + #41

Fixes 🛠️

• Read cell vectors from seedname.wout rather than seedname.win #37
• Build 3.10 wheels for MacOS #40
  • Github (relatively recently) stopping shipping MacOS runners with 3.10, so this version must now be specifically installed as part of the workflow.

Dependencies :dependabot:

• Pin github actions to specific commits #33
• Update PyO3 to 0.24.1 #34
• Update setup-uv to latest tagged release #36

Scientific Software - Peer-reviewed - Python
Published by PatrickJTaylor 8 months ago

pengWann - pengWann v0.5.1

Documentation :book:

• Edits to JOSS paper as part of the ongoing review at openjournals/joss-reviews#7890:
  • Explicitly highlight the possibility of executing example notebooks locally #25
  • Give specific comparison of LOBSTER and pengWann spilling factors #26
  • Minor edits to phrasing and generally improving clarity #27
  • Explicitly link the docs in the paper for further details re: API docs, methodology etc #30

Fixes :hammerandwrench:

• Add error handling for possibly incomplete Wannier Hamiltonians #23
• Add proper error handling if # cpu cores cannot be determined by cpu_count() #24
• Manually include LICENSE file in sdist generated by maturin #31

Static typing :keyboard:

• Switch from pyright => basedpyright and adapt type hints accordingly #22

General improvements :tada:

• Restore full support for Python 3.13 and add support for free-threaded 3.13t
• Start using renovate to maintain dependencies

Scientific Software - Peer-reviewed - Python
Published by PatrickJTaylor 9 months ago

pengWann - pengWann v0.5.0

New features :rocket:

• Added a small Rust extension #21
  • Dropping pymatgen via #20 required new code to calculate distance and image matrices, this scaled quite poorly in pure Python.
  • The Rust extension is functionally identical to the previous Python, but the compiler is able to unroll the loops and as a result it scales much better.

Documentation :book:

• Updated docs with respect to new Rust extension
  • The most important addition concerns the fact that building from source now requires the Rust compiler.
• Fixed the installation guide with respect to building the documentation locally (the previous instructions were incorrect).

Scientific Software - Peer-reviewed - Python
Published by PatrickJTaylor 10 months ago

pengWann - pengWann v0.4.0

Breaking changes :boom:

• Added a new Geometry dataclass, replacing the build_geometry and assign_wannier_centres functions.
  • As a result of the above, pymatgen has finally been dropped as a hard dependency #20

Scientific Software - Peer-reviewed - Python
Published by PatrickJTaylor 10 months ago

pengWann - pengWann v0.3.1

Fixes :hammerandwrench:

This is a simple hotfix patch to fix the build for PyPI. The sdist for v0.3.0 was fine but the wheel did not ship with the source code due to a silly mistake in pyproject.toml. The PyPI release for v0.3.0 has been yanked and this version has been shipped to solve the problem.

Scientific Software - Peer-reviewed - Python
Published by PatrickJTaylor 11 months ago

pengWann - pengWann v0.3.0

New Features :rocket:

• Added a read_cell function to the io module to extract the cell vectors from a seedname.win file.
• Added __str__ methods to all Interaction classes for readability.

Fixes :hammerandwrench:

• The test suite had become somewhat outdated due to changes in the codebase, it is now up to date and covers almost all code.
• The AtomicInteractionContainer was missing a with_integrals method, this has now been added.
• numpy-style indexing was broken for interactions between like atoms, this has now been fixed.
  • More specifically, the same interaction would be returned twice as i <=> j and j <=> i.

Documentation :book:

• Added example jupyter notebooks that act as basic tutorials.
• Added a guide for potential contributors detailing guidelines for PRs and a recommended dev workflow.
• Updated the methodology section to reflect changes and additions to the API reference.

Scientific Software - Peer-reviewed - Python
Published by PatrickJTaylor 11 months ago

pengWann - pengWann v0.2.0

New Features :rocket:

• Shared memory parallelism #13
• Simple xyz parser #15
• New data structures that represent interactions between atoms and Wannier functions.
• Numpy-style indexing of new data structures #17

Breaking changes :boom:

• Significant refactoring of the codebase in general:
  • Move further towards a "functional-style" approach, more pure functions, less mutability etc.
  • Break larger chains of logic into smaller functions, remove now-redundant functions as a result of this.
• Several modules have been renamed:
  • pengwann.dos -> pengwann.descriptors
  • pengwann.occupation_functions -> pengwann.occupations
• The data structures designed to represent interactions have also been moved into a separate module: pengwann.interactions.
• In general, the API is structured quite differently to the last release: the magnitude of these changes ought to reduce significantly once we move from alpha->beta development.

Documentation :book:

• Switched to numpy-style docstrings for all source code
• Switched to numpydoc for parsing docstrings into sphinx
• Switched from the furo theme to pydata-sphinx-theme
• Switched from pure autodoc to autosummary to build the API reference

Scientific Software - Peer-reviewed - Python
Published by PatrickJTaylor 11 months ago

pengWann - pengWann v0.1.0

New features :rocket:

• Moving towards feature parity (where relevant) with LOBSTER:
  • k-resolved WOHPs and WOBIs #3
  • Wannier populations and charges #7
  • The density of energy (DOE) #6
  • Bond-Weighted Distribution Functions (BWDFs) #5

Breaking changes :boom:

• The project method of the DOS class now returns a dictionary with keys for each individual atom, rather than whole atomic species.
  • e.g. previous return would have looked like {"Ga" : np.ndarray}, whereas now you get {"Ga1" : np.ndarray, "Ga2" : np.ndarray, "As1" : np.ndarray} etc.

Fixes :hammerandwrench:

• Minor changes to docs, variable names and miscellaneous items.

Scientific Software - Peer-reviewed - Python
Published by PatrickJTaylor 12 months ago

pengWann - pengWann v0.0.2

Fixes :hammerandwrench:

• R-vectors now account for the relative orientation of Wannier functions #1
  • The previous logic led to (at best) unphysical deviations in WOHPs and WOBIs

Scientific Software - Peer-reviewed - Python
Published by PatrickJTaylor 12 months ago

pengWann - pengWann v0.0.1

Initial release

Scientific Software - Peer-reviewed - Python
Published by PatrickJTaylor 12 months ago