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
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
7a87204181
Updated Dependencies
2022-11-08 12:12:05 -03:00
hcgeorg
282a056e5a
Create README.md
2022-08-12 10:50:22 -03:00
bd4b911667
Merge branch 'devel' into main
2022-08-12 10:15:43 -03:00
6fcdb0919f
Relaxation of Molecular Charges - v0.0.1
2022-08-12 10:13:35 -03:00
ab996196d4
Updated Dependencies on Pipenv
2022-06-04 19:10:08 -03:00
78e51dc9b5
Rename phb.ljc.exemple to phb.ljc.example
2022-06-02 13:48:29 -03:00
3acf99e9c1
Rename control.yml.exemple to control.yml.example
2022-06-02 13:48:17 -03:00
16808ae2f8
Merge branch 'devel' into main
2022-06-02 13:42:56 -03:00
bd35d5057a
Adding stable dependencies to project
2022-06-02 13:42:37 -03:00
9c8359c365
Better setup file was implemented
2022-06-02 01:34:34 -03:00
e253c4fe3e
Merge branch 'devel' into main
2022-06-01 20:07:01 -03:00
e54b3e55fa
Fixes Player Class Implementation
2022-06-01 20:06:00 -03:00
44cb4268ef
Implements the Use of a Simple DTO for Communication Between Classes
2022-05-31 09:55:19 -03:00
0d78c83e91
Merge branch 'devel-folder-rework' into devel
2022-05-31 09:14:32 -03:00
4ae8385918
Initial Folder Rework Implementation
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Adds the Environment, External, Utils folder inside de DPpack. All classes are going to be implemented there
2022-05-31 09:13:08 -03:00
f4e892cf34
Creation of Binary with PyInstaller and Removal of Cx_Freeze
2022-02-24 03:22:20 +00:00
8cf9188c6d
Creation of Binary with cx_Freeze
2022-02-21 13:55:21 +00:00
5efe49607d
Separated Completely Dice in Dice.py and Fixed Continue Feature in Dice
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This commit separates the Dice class in a Dice.py file stored in DPacks/external, also fixes the continue feature in the Dice class.
Signed-off-by: Vitor Hideyoshi <vitor.h.n.batista@gmail.com >
2022-02-21 04:59:00 +00:00
Vitor Hideyoshi Nakazone Batista
4d122a43aa
Merge pull request #1 from HideyoshiNakazone/devel
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Translation of Gaussian Processes and Step Calculations Fixes
2022-01-08 13:22:59 -03:00
926ffc5c6b
Translation of Gaussian Processes and Step Calculations Fixes
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This commit temporarily uses Gaussian Heassian for step calculations, fixes fchk file reading, fixes step calculation, fixes log file and geoms formation. Also this commit adds type hinting to improve and facilitate the program development.
2021-12-08 21:16:06 -03:00
2a4e9eff0c
Initial Translation of Gaussian Processes and Packaging of DicePlayer python module
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This commit adds the methods that were present in the Gaussian.py file into the SetGlobals.py file and packages the program into a diceplayer module so it can be ran using 'python3 -m diceplayer'
Signed-off-by: Vitor Hideyoshi <vitor.h.n.batista@gmail.com >
2021-12-06 21:20:35 -03:00
49d509029f
Dice Processes
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This commit creates and fixes the Dice process: NVT.ter, NPT.ter, NPT.eq
Signed-off-by: Vitor Hideyoshi <vitor.h.n.batista@gmail.com >
2021-12-06 21:20:35 -03:00
0d877e3dce
Dice Player Translation, Initial work on Dice Processes
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This commit adds the functions responsible for creating Dice inputs and calling dice it self, the original functions were removed from the Dice.py file and added to SetGlobals' Internal and Dice classes
Signed-off-by: Vitor Hideyoshi <vitor.h.n.batista@gmail.com >
2021-12-06 21:20:35 -03:00
f5e4c7ba1f
DicePlayer Translation
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check_executables was disabled for testing and now it'll be enabled again for new testing
Signed-off-by: Vitor Hideyoshi <vitor.h.n.batista@gmail.com >
2021-12-06 21:20:34 -03:00
6017f272b3
SetGlobas/MolHandling(fixes)/DicePlayer Translation
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Fixed Numerus functions in the SetGlobals file and MolHandling, translated DicePlayer and tested till, such as inertia_tensor, add_type, center_of_mass_to_origin. standard_orientation; and removed chglevel keyword
Signed-off-by: Vitor Hideyoshi <vitor.h.n.batista@gmail.com >
2021-12-06 21:20:34 -03:00
316acf4761
SetGlobas/MolHandling(fixes)/DicePlayer Translation
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Fixed Numerus functions in the SetGlobals file and MolHandling, translated DicePlayer and tested till printing of initial geometry for cyc==1
Signed-off-by: Vitor Hideyoshi <vitor.h.n.batista@gmail.com >
2021-12-06 21:20:34 -03:00
