Commit Graph

9 Commits

Author SHA1 Message Date
0470200d00 refactor: update Python version and optimize dice configuration parameters 2026-03-24 23:46:01 -03:00
0763c4a9e1 feat: reads potentions from ljc file 2026-03-16 03:11:44 -03:00
11ff4c0c21 refactor: update imports and switch to pytest for testing 2026-03-01 11:52:30 -03:00
c59f0d6516 refactor: replace Logger with RunLogger and streamline logging setup 2026-03-01 11:01:04 -03:00
34e8758ff8 chore: migrate build system to hatch, switch dependency management to uv, and update CI workflow 2026-02-28 19:12:23 -03:00
636c65c07c refactor: modernize System and Molecule classes with dataclasses and cleanup
- Convert System and Molecule classes to use @dataclass and field for defaults
- Remove unused imports and legacy code from system.py
- Move print_charges_and_dipole method from System to Player for better separation of concerns
- Minor formatting and import order improvements for consistency
2026-02-28 15:54:46 -03:00
a5504b0435 refactor: modernize Molecule class with cached properties and vectorized operations
- Replace manual property updates with @cached_property for total_mass, com, and inertia_tensor
- Introduce invalidate_computed_properties decorator to auto-invalidate cached properties on atom changes
- Vectorize distances_between_atoms, sizes_of_molecule, and minimum_distance calculations using numpy
- Unify and clarify center of mass and standard orientation methods (move_center_of_mass_to_origin, rotate_to_standard_orientation)
- Remove redundant or outdated code, improve typing and error handling
- Update dependent files and tests to use new method names and behaviors
2026-02-28 10:01:34 -03:00
d400970e8f refactor: unify and modernize periodic table utilities and typing
- Replace atomsymb and atommass tuples with AtomInfo dataclass and PTable enum for atomic data
- Refactor all usages to access atomic symbol and mass via PTable methods
- Remove nptyping dependency, switch to numpy.typing for type annotations
- Update molecule and atom classes to use new typing and atomic data access
- Bump numpy version to 2.x and remove nptyping from dependencies
2026-02-27 17:56:11 -03:00
cb4b21ab6c chore: better project structure 2026-02-26 18:04:44 -03:00