bjmorgan / vasppy

75%

Build Type

push

github

Committed by web-flow

Commit Message

vasppy v1.0: remove custom Poscar class, migrate to pymatgen Structure

- Remove the custom Poscar class in favour of pymatgen Structure
- Migrate all CLI scripts and modules to the pymatgen Structure API
- Fix accumulated bugs: bitwise operator in Band.__eq__, PROCAR
  k-point regex, KPoint equality, RDF initialisation, file handle
  leaks, bare except in summary.py
- Add type hints, Google-style docstrings, and f-strings throughout
- Resolve all mypy strict-mode errors
- Refactor doscar.py pdos_select into composable helpers with
  guard-clause and normalise-then-act patterns
- Replace manual lazy-loading with cached_property in Vasprun
- Improve error handling: narrow broad exception catches, add
  warnings for corrupt vasprun files, validate YAML inputs,
  add None checks for truncated XML
- Fix docstring errors across optics, procar, vasprun, and kpoints
- Remove dead code: commented-out write_file, unused self.self_reference,
  stale comments and TODO markers
- Separate CI: mypy in its own job, drop redundant pylint, fix
  duplicate runs on feature branches
- Remove --scale and --group flags from proc_poscar (--scale is now
  always-on via pymatgen; --group relied on arbitrary species labels
  not supported by pymatgen Structure)
- Bump version to 1.0.0

Coverage Stats

606 of 815 new or added lines in 32 files covered. (74.36%)

21 existing lines in 13 files now uncovered.

1462 of 1949 relevant lines covered (75.01%)

3.0 hits per line