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>
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.
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>
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>
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>
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>
This method reads the keywords from a given initial file and saves it for future use, each in their separate class
Signed-off-by: Vitor Hideyoshi <vitor.h.n.batista@gmail.com>
Initial work in the tradution of SetGlobals and Logistics in the use of classes for the management of processes and threaded works
Signed-off-by: Vitor Hideyoshi <vitor.h.n.batista@gmail.com>
In this commit most of the work about Molecules and the Quantum Mechanical System has been finished, the only part still missing if a method that populates de ASSEC, but this method requires the Classes: Dice, Player and Gaussian
Signed-off-by: Vitor Hideyoshi <vitor.h.n.batista@gmail.com>
In this commit were created a System class to manage the functions between two atoms and various new functions were translated
Signed-off-by: Vitor Hideyoshi <vitor.h.n.batista@gmail.com>
