2802f10013
refactor: restructure dice environment handling and update Python version requirement
build and upload / test (3.10) (push) Failing after 1m45s
build and upload / pypi-upload (push) Has been skipped
2026-03-29 17:57:51 -03:00
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
30be88e6b4
feat: initial dice-wrapper structure and working prototype
2026-03-16 00:11:07 -03:00
9f22304dd8
feat: add dice input generation and player routines for NVT/NPT simulations
2026-03-15 10:50:03 -03:00
53eb34a83e
feat: improves and initilize player pipeline
2026-03-05 00:33:48 -03:00
06ae9b41f0
feat: better state_handler
2026-03-04 14:02:19 -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
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- Remove redundant or outdated code, improve typing and error handling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
cb4b21ab6c
chore: better project structure
2026-02-26 18:04:44 -03:00
5d76e49f89
chore: switches from black and isort to ruff
2026-02-26 17:47:26 -03:00
f0e5bbeaee
fix: switches typing to typing_extensions for python3.10 compatibility
2026-02-26 08:39:21 -03:00
c51d07cff2
feat: improved implementation and validations of configs
2026-02-26 08:35:59 -03:00
e5c6282c86
chore: fixes tests
2026-02-26 06:23:30 -03:00
c1aa49b22c
Updates Versioning Pipeline
2024-07-24 00:19:45 -03:00
c4dae5e8d1
Adds Formatter to Project
2023-06-11 16:05:43 -03:00
6e10d07416
Changes Project to Poetry
2023-06-11 15:36:08 -03:00
d0be244d3c
Implements Saves for Last Successful Run
2023-06-05 19:01:36 -03:00
33612f2d7b
Implements Refactoring in Player Class and Initial Working Version
2023-06-02 20:20:38 -03:00
b440a0f05d
Implements Additional Logs and class Player Tests
2023-05-03 03:16:49 -03:00
56994dba27
Renames Old Log File if It Exists
2023-04-28 03:55:07 -03:00
5666eb8c28
Removes Unnecessary Files Generated by Unittests
2023-04-28 03:45:47 -03:00
9c822c6848
Adds Functionality to Logger
2023-04-27 05:18:05 -03:00
f1deff4786
Implementation of Logger and Finishes DiceInterface Tests
2023-04-27 03:48:23 -03:00
420b36b872
Implementa Test para Metodo make_init_file
2023-04-26 21:25:00 +00:00
a13088c409
Fixes Test for configure Method in DiceInterface
2023-04-25 14:01:32 +00:00
e9a246812c
Implements More Tests for the DiceInterface Class
2023-04-25 10:05:18 -03:00
9202331852
Finishes DiceInterface Refactoring and Continues Tests Implementation
2023-04-24 12:16:00 -03:00
b869ee74fb
Implements More Tests and Begins Dice Refactor Implementation
2023-04-22 11:29:08 -03:00
71744641ff
Read Potentials and Initial Testing
2023-03-04 16:20:25 -03:00
