7e66c98f26
refactor: update dice handling and optimization flow to return structured results
2026-03-25 11:05:23 -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
6a154429e9
feat: better args parsing
2026-03-15 20:03:01 -03:00
4c8cbc821d
feat: initial handler structures for player steps
2026-03-15 11:15:18 -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
53f75b44a5
Merge pull request #18 from HideyoshiNakazone/feature/refactors-environment
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Feature/refactors environment
2026-02-28 19:14:20 -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
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
