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>
