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refactor/reimplements-charge-opt

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v0.1.0

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• 2802f10013 refactor: restructure dice environment handling and update Python version requirement refactor/reimplements-charge-opt Vitor Hideyoshi 2026-03-29 17:38:44 -03:00
• 7e66c98f26 refactor: update dice handling and optimization flow to return structured results Vitor Hideyoshi 2026-03-25 11:05:23 -03:00
• 0470200d00 refactor: update Python version and optimize dice configuration parameters Vitor Hideyoshi 2026-03-24 23:01:45 -03:00
• 0763c4a9e1 feat: reads potentions from ljc file Vitor Hideyoshi 2026-03-16 01:24:01 -03:00
• 30be88e6b4 feat: initial dice-wrapper structure and working prototype Vitor Hideyoshi 2026-03-16 00:11:07 -03:00
• 6a154429e9 feat: better args parsing Vitor Hideyoshi 2026-03-15 20:03:01 -03:00
• 4c8cbc821d feat: initial handler structures for player steps Vitor Hideyoshi 2026-03-15 11:15:18 -03:00
• 9f22304dd8 feat: add dice input generation and player routines for NVT/NPT simulations Vitor Hideyoshi 2026-03-14 18:28:15 -03:00
• 53eb34a83e feat: improves and initilize player pipeline Vitor Hideyoshi 2026-03-05 00:33:48 -03:00
• 06ae9b41f0 feat: better state_handler Vitor Hideyoshi 2026-03-04 14:02:19 -03:00
• 11ff4c0c21 refactor: update imports and switch to pytest for testing Vitor Hideyoshi 2026-03-01 11:52:30 -03:00
• c59f0d6516 refactor: replace Logger with RunLogger and streamline logging setup Vitor Hideyoshi 2026-03-01 11:01:04 -03:00
• 53f75b44a5 Merge pull request #18 from HideyoshiNakazone/feature/refactors-environment main Vitor Hideyoshi 2026-02-28 19:14:20 -03:00
• 34e8758ff8 chore: migrate build system to hatch, switch dependency management to uv, and update CI workflow Vitor Hideyoshi 2026-02-28 19:08:16 -03:00
• 2765e5b86c chore: migrate build system to hatch, switch dependency management to uv, and update CI workflow Vitor Hideyoshi 2026-02-28 18:58:24 -03:00
• 636c65c07c refactor: modernize System and Molecule classes with dataclasses and cleanup Vitor Hideyoshi 2026-02-28 15:54:46 -03:00
• a5504b0435 refactor: modernize Molecule class with cached properties and vectorized operations Vitor Hideyoshi 2026-02-28 09:58:42 -03:00
• d400970e8f refactor: unify and modernize periodic table utilities and typing Vitor Hideyoshi 2026-02-27 17:56:11 -03:00
• b6e57bc1c5 Merge pull request #17 from HideyoshiNakazone/chore/switches-to-ruff Vitor Hideyoshi 2026-02-26 18:11:14 -03:00
• cb4b21ab6c chore: better project structure Vitor Hideyoshi 2026-02-26 18:02:50 -03:00
• 250dd4acf4 Merge pull request #16 from HideyoshiNakazone/chore/switches-to-ruff Vitor Hideyoshi 2026-02-26 17:48:33 -03:00
• 5d76e49f89 chore: switches from black and isort to ruff Vitor Hideyoshi 2026-02-26 17:40:26 -03:00
• d89124b1e8 Merge pull request #15 from HideyoshiNakazone/feature/better-config-implementation Vitor Hideyoshi 2026-02-26 08:40:01 -03:00
• f0e5bbeaee fix: switches typing to typing_extensions for python3.10 compatibility Vitor Hideyoshi 2026-02-26 08:39:21 -03:00
• c51d07cff2 feat: improved implementation and validations of configs Vitor Hideyoshi 2026-02-26 08:35:59 -03:00
• e5c6282c86 chore: fixes tests Vitor Hideyoshi 2026-02-26 06:23:30 -03:00
• f56d6b6b36 Merge pull request #14 from HideyoshiNakazone/chore/updates-project-structure Vitor Hideyoshi 2026-02-26 05:46:26 -03:00
• 0699791091 chore: updates pyproject structure Vitor Hideyoshi 2026-02-26 05:45:36 -03:00
• 8713a07c7d Merge pull request #13 from HideyoshiNakazone/chore/removes-nptyping develop Vitor Hideyoshi 2025-09-23 05:09:36 -03:00
• 7ef6f8b0b8 chore: removes nptyping and updates dependencies Vitor Hideyoshi 2025-09-23 05:07:39 -03:00
• 57be666129 Merge pull request #12 from HideyoshiNakazone/updates-project-config Vitor Hideyoshi 2025-09-23 04:23:42 -03:00
• cc13a7535c chore: updates build process Vitor Hideyoshi 2025-09-23 04:20:25 -03:00
• 8ce407bd8b chore: adds python3.13 to testing matrix Vitor Hideyoshi 2025-09-23 04:11:54 -03:00
• be29e47070 chore: updates dependencies Vitor Hideyoshi 2025-09-23 04:10:56 -03:00
• a9e11ecf9d chore: updates project config Vitor Hideyoshi 2025-09-23 03:58:14 -03:00
• 12611140c7 Merge pull request #11 from HideyoshiNakazone/removes-unnecessary-dependecy v0.1.0 Vitor Hideyoshi 2024-07-24 00:30:33 -03:00
• 8b5c34ff75 Removes Unnecessary Dependency Vitor Hideyoshi Nakazone Batista 2024-07-24 00:29:46 -03:00
• 23f189d3c8 Merge pull request #10 from HideyoshiNakazone/updates-dependencies-and-pipeline Vitor Hideyoshi 2024-07-24 00:27:48 -03:00
• 5904bc9fc5 Updates Package Name in Pipeline Vitor Hideyoshi Nakazone Batista 2024-07-24 00:24:10 -03:00
• c1aa49b22c Updates Versioning Pipeline Vitor Hideyoshi Nakazone Batista 2024-07-24 00:19:45 -03:00
• 0f3253c531 Removes Unnecessary Dependencies Vitor Hideyoshi Nakazone Batista 2024-07-23 23:38:35 -03:00
• dddaf06057 Merge pull request #9 from HideyoshiNakazone/devel Vitor Hideyoshi Nakazone Batista 2023-06-28 05:49:09 -03:00
• cf7d726c71 Merge pull request #8 from HideyoshiNakazone/creating-ci-cd Vitor Hideyoshi Nakazone Batista 2023-06-28 05:47:17 -03:00
• ea9976b198 Changes Version to 1.1a0 Vitor Hideyoshi 2023-06-28 05:43:05 -03:00
• b7f6f1b449 Merge branch 'devel' into creating-ci-cd Vitor Hideyoshi 2023-06-28 05:42:18 -03:00
• 1ede128ee0 Changes DicePlayer Version and Creates CI/CD Vitor Hideyoshi 2023-06-28 05:38:47 -03:00
• 36479fc6f2 Merge pull request #6 from HideyoshiNakazone/devel Vitor Hideyoshi Nakazone Batista 2023-06-12 10:26:09 -03:00
• 1ae4f36724 Merge pull request #5 from HideyoshiNakazone/bump-version-v0.0.2 Vitor Hideyoshi Nakazone Batista 2023-06-12 10:25:28 -03:00
• 611832a262 Updates Version to v0.0.2 Vitor Hideyoshi Nakazone Batista 2023-06-12 10:24:46 -03:00
• 89c05f32f3 Merge pull request #4 from HideyoshiNakazone/devel Vitor Hideyoshi Nakazone Batista 2023-06-11 16:08:07 -03:00
• 75752e7a18 Merge pull request #3 from HideyoshiNakazone/adds-pre-commit-and-formatter Vitor Hideyoshi Nakazone Batista 2023-06-11 16:07:19 -03:00
• c4dae5e8d1 Adds Formatter to Project Vitor Hideyoshi 2023-06-11 16:04:25 -03:00
• 82f3092f3e Adds Pre-Commit and Main Script Vitor Hideyoshi 2023-06-11 16:02:08 -03:00
• 971b41a2aa Merge remote-tracking branch 'origin/main' into devel Vitor Hideyoshi 2023-06-11 15:39:16 -03:00
• dac1334462 Merge pull request #2 from HideyoshiNakazone/diceplayer-refactoring Vitor Hideyoshi Nakazone Batista 2023-06-11 15:36:58 -03:00
• 6e10d07416 Changes Project to Poetry Vitor Hideyoshi 2023-06-11 15:36:08 -03:00
• 6428c4978e Merge branch 'main' into devel Vitor Hideyoshi 2023-06-11 11:31:03 -03:00
• 753a8cb964 Changes Versioning System for Better Publicly Vitor Hideyoshi 2023-06-11 01:20:00 -03:00
• bafe609237 Merge remote-tracking branch 'origin/main' into diceplayer-refactoring Vitor Hideyoshi 2023-06-11 01:11:08 -03:00
• 8bed68c451 Fixes Continue from Last Run and Implements Geoms File Vitor Hideyoshi 2023-06-10 23:56:57 -03:00
• d0be244d3c Implements Saves for Last Successful Run Vitor Hideyoshi 2023-06-05 19:01:36 -03:00
• 33612f2d7b Implements Refactoring in Player Class and Initial Working Version Vitor Hideyoshi 2023-06-02 20:20:38 -03:00
• b440a0f05d Implements Additional Logs and class Player Tests Vitor Hideyoshi 2023-05-03 03:14:26 -03:00
• 56994dba27 Renames Old Log File if It Exists Vitor Hideyoshi 2023-04-28 03:55:07 -03:00
• 5666eb8c28 Removes Unnecessary Files Generated by Unittests Vitor Hideyoshi 2023-04-28 03:45:47 -03:00
• 9c822c6848 Adds Functionality to Logger Vitor Hideyoshi 2023-04-27 05:14:07 -03:00
• 2d488bd749 Setting CI/CD Vitor Hideyoshi 2023-04-27 04:08:37 -03:00
• f1deff4786 Implementation of Logger and Finishes DiceInterface Tests Vitor Hideyoshi 2023-04-27 03:48:23 -03:00
• 420b36b872 Implementa Test para Metodo make_init_file Vitor Hideyoshi Nakazone Batista 2023-04-26 21:25:00 +00:00
• a13088c409 Fixes Test for configure Method in DiceInterface Vitor Hideyoshi Nakazone Batista 2023-04-25 14:01:32 +00:00
• e9a246812c Implements More Tests for the DiceInterface Class Vitor Hideyoshi 2023-04-25 10:05:18 -03:00
• 9202331852 Finishes DiceInterface Refactoring and Continues Tests Implementation Vitor Hideyoshi 2023-04-24 12:15:51 -03:00
• b869ee74fb Implements More Tests and Begins Dice Refactor Implementation Vitor Hideyoshi 2023-04-22 11:27:20 -03:00
• 71744641ff Read Potentials and Initial Testing Vitor Hideyoshi 2023-03-04 16:20:25 -03:00
• 7a87204181 Updated Dependencies Vitor Hideyoshi 2022-11-08 12:12:05 -03:00
• 282a056e5a Create README.md hcgeorg 2022-08-12 10:50:22 -03:00
• bd4b911667 Merge branch 'devel' into main Vitor Hideyoshi 2022-08-12 10:15:43 -03:00
• 6fcdb0919f Relaxation of Molecular Charges - v0.0.1 Vitor Hideyoshi 2022-08-12 09:17:37 -03:00
• ab996196d4 Updated Dependencies on Pipenv Vitor Hideyoshi 2022-06-04 19:10:08 -03:00
• 78e51dc9b5 Rename phb.ljc.exemple to phb.ljc.example Vitor Hideyoshi Nakazone Batista 2022-06-02 13:48:29 -03:00
• 3acf99e9c1 Rename control.yml.exemple to control.yml.example Vitor Hideyoshi Nakazone Batista 2022-06-02 13:48:17 -03:00
• 16808ae2f8 Merge branch 'devel' into main Vitor Hideyoshi 2022-06-02 13:42:56 -03:00
• bd35d5057a Adding stable dependencies to project Vitor Hideyoshi 2022-06-02 13:42:37 -03:00
• 9c8359c365 Better setup file was implemented Vitor Hideyoshi 2022-06-02 01:34:34 -03:00
• e253c4fe3e Merge branch 'devel' into main Vitor Hideyoshi 2022-06-01 20:07:01 -03:00
• e54b3e55fa Fixes Player Class Implementation Vitor Hideyoshi 2022-06-01 20:03:58 -03:00
• 44cb4268ef Implements the Use of a Simple DTO for Communication Between Classes Vitor Hideyoshi 2022-05-31 09:55:19 -03:00
• 0d78c83e91 Merge branch 'devel-folder-rework' into devel Vitor Hideyoshi 2022-05-31 09:14:32 -03:00
• 4ae8385918 Initial Folder Rework Implementation Vitor Hideyoshi 2022-05-31 09:13:08 -03:00
• f4e892cf34 Creation of Binary with PyInstaller and Removal of Cx_Freeze Vitor Hideyoshi 2022-02-24 03:22:20 +00:00
• 8cf9188c6d Creation of Binary with cx_Freeze Vitor Hideyoshi 2022-02-21 13:31:17 +00:00
• 5efe49607d Separated Completely Dice in Dice.py and Fixed Continue Feature in Dice Vitor Hideyoshi 2022-02-21 04:35:53 +00:00
• 4d122a43aa Merge pull request #1 from HideyoshiNakazone/devel Vitor Hideyoshi Nakazone Batista 2022-01-08 13:22:59 -03:00
• 926ffc5c6b Translation of Gaussian Processes and Step Calculations Fixes Vitor Hideyoshi 2021-12-09 00:11:35 +00:00
• 2a4e9eff0c Initial Translation of Gaussian Processes and Packaging of DicePlayer python module Vitor Hideyoshi 2021-12-03 21:28:27 +00:00
• 49d509029f Dice Processes Vitor Hideyoshi 2021-11-26 13:14:59 +00:00
• 0d877e3dce Dice Player Translation, Initial work on Dice Processes Vitor Hideyoshi 2021-11-05 16:06:31 +00:00
• f5e4c7ba1f DicePlayer Translation Vitor Hideyoshi Nakazone Batista 2021-10-25 12:45:04 -03:00
• 6017f272b3 SetGlobas/MolHandling(fixes)/DicePlayer Translation Vitor Hideyoshi Nakazone Batista 2021-10-24 00:55:11 -03:00
• 316acf4761 SetGlobas/MolHandling(fixes)/DicePlayer Translation Vitor Hideyoshi Nakazone Batista 2021-09-25 15:30:40 -03:00