Initial Translation of Gaussian Processes and Packaging of DicePlayer python module
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>
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@@ -5,7 +5,7 @@
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Your python version is 3.6.9 (default, Jan 26 2021, 15:33:00)
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[GCC 8.4.0]
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Program started on Saturday, 20 Nov 2021 at 13:29:59
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Program started on Friday, 03 Dec 2021 at 21:18:49
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Environment variables:
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OMP_STACKSIZE = Not set
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@@ -19,10 +19,10 @@ freq = no
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ghosts = no
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initcyc = 1
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lps = no
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maxcyc = 4
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maxcyc = 3
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maxstep = 0.3
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nprocs = 4
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opt = no
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opt = yes
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qmprog = g16
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readhessian = no
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switchcyc = 3
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@@ -39,7 +39,7 @@ isave = 1000
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ljname = phb.ljc
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ncores = 3
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nmol = 1 50
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nstep = 40000 60000 50000
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nstep = 20000 20000
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outname = phb
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press = 1.0
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progname = dice
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@@ -115,8 +115,8 @@ Lbl AN X Y Z Charge Epsilon Sigma Mass
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1 6 2.07203 -2.82345 0.00263 -0.115000 0.07000 3.5500 12.0110
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1 6 2.76823 -1.61764 0.00263 -0.115000 0.07000 3.5500 12.0110
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1 6 2.06824 -0.40521 0.00264 -0.115000 0.07000 3.5500 12.0110
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1 14 0.67589 -0.40522 0.00264 0.150000 0.07000 3.5500 28.0860
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1 104 -0.02420 -1.61760 0.00263 -0.115000 0.07000 3.5500 0.0000
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1 6 0.67589 -0.40522 0.00264 0.150000 0.07000 3.5500 12.0110
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1 6 -0.02420 -1.61760 0.00263 -0.115000 0.07000 3.5500 12.0110
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2 1 0.13203 -3.75875 0.00263 0.115000 0.03000 2.4200 1.0079
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2 1 2.61203 -3.75875 0.00263 0.115000 0.03000 2.4200 1.0079
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2 1 2.60824 0.53010 0.00264 0.115000 0.03000 2.4200 1.0079
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@@ -159,13 +159,13 @@ Molecule type 1 - PHENOL_BLUE:
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Molecule type 2 - PLACEHOLDER:
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Center of mass = ( 1.6067 , -1.0929 , 0.0026 )
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Moments of inertia = 1.205279E+02 2.859254E+02 4.033761E+02
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Major principal axis = ( 0.795913 , -0.605411 , -0.000001 )
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Inter principal axis = ( 0.605411 , 0.795913 , 0.000001 )
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Center of mass = ( 1.5639 , -1.2534 , 0.0026 )
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Moments of inertia = 1.394830E+02 2.777126E+02 4.141185E+02
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Major principal axis = ( 0.865900 , -0.500217 , -0.000001 )
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Inter principal axis = ( 0.500217 , 0.865900 , 0.000001 )
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Minor principal axis = ( 0.000000 , -0.000002 , 1.000000 )
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Characteristic lengths = ( 5.74 , 5.26 , 1.51 )
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Total mass = 112.20 au
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Total mass = 108.14 au
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Total charge = -0.0000 e
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Dipole moment = ( 2.3293 , 0.1593 , -0.0000 ) Total = 2.3347 Debye
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@@ -173,14 +173,14 @@ Molecule type 2 - PLACEHOLDER:
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New values:
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Center of mass = ( 0.0000 , -0.0000 , 0.0000 )
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Moments of inertia = 1.205279E+02 2.859254E+02 4.033761E+02
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Major principal axis = ( -1.000000 , 0.000000 , 0.000000 )
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Moments of inertia = 1.394830E+02 2.777126E+02 4.141185E+02
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Major principal axis = ( 1.000000 , -0.000000 , -0.000000 )
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Inter principal axis = ( 0.000000 , 1.000000 , 0.000000 )
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Minor principal axis = ( 0.000000 , 0.000000 , 1.000000 )
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Characteristic lengths = ( 5.67 , 5.13 , 1.51 )
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Total mass = 112.20 au
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Minor principal axis = ( 0.000000 , -0.000000 , 1.000000 )
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Characteristic lengths = ( 5.65 , 4.95 , 1.51 )
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Total mass = 108.14 au
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Total charge = -0.0000 e
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Dipole moment = ( 1.7575 , 1.5369 , -0.0000 ) Total = 2.3347 Debye
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Dipole moment = ( 1.9373 , 1.3031 , -0.0000 ) Total = 2.3347 Debye
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==========================================================================================
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@@ -190,19 +190,11 @@ Starting the iterative process.
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Step # 1
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------------------------------------------------------------------------------------------
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Simulation process simfiles/step01/p01 initiated with pid 14014
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p01> NVT thermalization initiated (from random configuration) on 20 Nov 2021 at 13:29:59
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Simulation process simfiles/step01/p02 initiated with pid 14015
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p02> NVT thermalization initiated (from random configuration) on 20 Nov 2021 at 13:29:59
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Simulation process simfiles/step01/p03 initiated with pid 14016
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p03> NVT thermalization initiated (from random configuration) on 20 Nov 2021 at 13:29:59
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Simulation process simfiles/step01/p04 initiated with pid 14017
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p04> NVT thermalization initiated (from random configuration) on 20 Nov 2021 at 13:29:59
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p03> NPT thermalization finished (from previous configuration) on 20 Nov 2021 at 13:31:50
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p01> NPT thermalization finished (from previous configuration) on 20 Nov 2021 at 13:31:51
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p04> NPT thermalization finished (from previous configuration) on 20 Nov 2021 at 13:31:52
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p02> NPT thermalization finished (from previous configuration) on 20 Nov 2021 at 13:31:52
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p03> NPT production initiated on 20 Nov 2021 at 13:34:53
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p02> NPT production initiated on 20 Nov 2021 at 13:34:57
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p01> NPT production initiated on 20 Nov 2021 at 13:34:58
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p04> NPT production initiated on 20 Nov 2021 at 13:35:00
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Simulation process simfiles/step01/p01 initiated with pid 7513
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p01> NVT thermalization finished (from random configuration) on 03 Dec 2021 at 21:18:49
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Simulation process simfiles/step01/p02 initiated with pid 7514
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p02> NVT thermalization finished (from random configuration) on 03 Dec 2021 at 21:18:49
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Simulation process simfiles/step01/p03 initiated with pid 7515
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p03> NVT thermalization finished (from random configuration) on 03 Dec 2021 at 21:18:49
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Simulation process simfiles/step01/p04 initiated with pid 7516
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p04> NVT thermalization finished (from random configuration) on 03 Dec 2021 at 21:18:49
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