34e8758ff8
chore: migrate build system to hatch, switch dependency management to uv, and update CI workflow
2026-02-28 19:12:23 -03:00
2765e5b86c
chore: migrate build system to hatch, switch dependency management to uv, and update CI workflow
2026-02-28 18:58:24 -03:00
636c65c07c
refactor: modernize System and Molecule classes with dataclasses and cleanup
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- 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
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- 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- Remove redundant or outdated code, improve typing and error handling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
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- 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
b6e57bc1c5
Merge pull request #17 from HideyoshiNakazone/chore/switches-to-ruff
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chore: better project structure
2026-02-26 18:11:14 -03:00
cb4b21ab6c
chore: better project structure
2026-02-26 18:04:44 -03:00
250dd4acf4
Merge pull request #16 from HideyoshiNakazone/chore/switches-to-ruff
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chore: switches from black and isort to ruff
2026-02-26 17:48:33 -03:00
5d76e49f89
chore: switches from black and isort to ruff
2026-02-26 17:47:26 -03:00
d89124b1e8
Merge pull request #15 from HideyoshiNakazone/feature/better-config-implementation
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Feature/better config implementation
2026-02-26 08:40:01 -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
f56d6b6b36
Merge pull request #14 from HideyoshiNakazone/chore/updates-project-structure
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chore: updates pyproject structure
2026-02-26 05:46:26 -03:00
0699791091
chore: updates pyproject structure
2026-02-26 05:45:36 -03:00
12611140c7
Merge pull request #11 from HideyoshiNakazone/removes-unnecessary-dependecy
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Removes Unnecessary Dependency
2024-07-24 00:30:33 -03:00
8b5c34ff75
Removes Unnecessary Dependency
2024-07-24 00:29:46 -03:00
23f189d3c8
Merge pull request #10 from HideyoshiNakazone/updates-dependencies-and-pipeline
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Updates dependencies and pipeline
2024-07-24 00:27:48 -03:00
5904bc9fc5
Updates Package Name in Pipeline
2024-07-24 00:24:10 -03:00
c1aa49b22c
Updates Versioning Pipeline
2024-07-24 00:19:45 -03:00
0f3253c531
Removes Unnecessary Dependencies
2024-07-23 23:38:35 -03:00
dddaf06057
Merge pull request #9 from HideyoshiNakazone/devel
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Devel - 1.1a0
2023-06-28 05:49:09 -03:00
cf7d726c71
Merge pull request #8 from HideyoshiNakazone/creating-ci-cd
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Creates CI/CD and Bumps Version to 1.1a0
2023-06-28 05:47:17 -03:00
ea9976b198
Changes Version to 1.1a0
2023-06-28 05:43:05 -03:00
b7f6f1b449
Merge branch 'devel' into creating-ci-cd
2023-06-28 05:42:18 -03:00
1ede128ee0
Changes DicePlayer Version and Creates CI/CD
2023-06-28 05:38:47 -03:00
36479fc6f2
Merge pull request #6 from HideyoshiNakazone/devel
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Devel - v0.0.2
2023-06-12 10:26:09 -03:00
1ae4f36724
Merge pull request #5 from HideyoshiNakazone/bump-version-v0.0.2
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Updates Version to v0.0.2
2023-06-12 10:25:28 -03:00
611832a262
Updates Version to v0.0.2
2023-06-12 10:24:46 -03:00
89c05f32f3
Merge pull request #4 from HideyoshiNakazone/devel
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Devel - v0.0.2
2023-06-11 16:08:07 -03:00
75752e7a18
Merge pull request #3 from HideyoshiNakazone/adds-pre-commit-and-formatter
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Adds pre commit and formatter
2023-06-11 16:07:19 -03:00
c4dae5e8d1
Adds Formatter to Project
2023-06-11 16:05:43 -03:00
82f3092f3e
Adds Pre-Commit and Main Script
2023-06-11 16:05:10 -03:00
971b41a2aa
Merge remote-tracking branch 'origin/main' into devel
2023-06-11 15:39:16 -03:00
dac1334462
Merge pull request #2 from HideyoshiNakazone/diceplayer-refactoring
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Diceplayer Refactoring
2023-06-11 15:36:58 -03:00
6e10d07416
Changes Project to Poetry
2023-06-11 15:36:08 -03:00
6428c4978e
Merge branch 'main' into devel
2023-06-11 11:31:03 -03:00
753a8cb964
Changes Versioning System for Better Publicly
2023-06-11 01:20:00 -03:00
bafe609237
Merge remote-tracking branch 'origin/main' into diceplayer-refactoring
2023-06-11 01:11:08 -03:00
8bed68c451
Fixes Continue from Last Run and Implements Geoms File
2023-06-10 23:56:57 -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
2d488bd749
Setting CI/CD
2023-04-27 04:16:59 -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
