Creation of Binary with cx_Freeze
This commit is contained in:
@@ -2,7 +2,7 @@ from diceplayer.DPpack.MolHandling import *
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from diceplayer.DPpack.PTable import *
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from diceplayer.DPpack.Misc import *
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from diceplayer.DPpack.runtime.Dice import *
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from diceplayer.DPpack.external.Dice import *
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from typing import IO, Tuple, List, TextIO, Union
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@@ -13,8 +13,8 @@ from diceplayer.DPpack.SetGlobals import *
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from diceplayer.DPpack.MolHandling import *
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from diceplayer.DPpack.Misc import *
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_version = 'dev'
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setproctitle.setproctitle("diceplayer-{}".format(_version))
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__version = 'dev'
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setproctitle.setproctitle("diceplayer-{}".format(__version))
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if __name__ == '__main__':
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#### Read and store the arguments passed to the program ####
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@@ -22,7 +22,7 @@ if __name__ == '__main__':
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parser = argparse.ArgumentParser(prog='Diceplayer')
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parser.add_argument('--continue', dest='opt_continue' , default=False, action='store_true')
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parser.add_argument('--version', action='version', version='%(prog)s 1.0')
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parser.add_argument('--version', action='version', version= "diceplayer-"+__version)
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parser.add_argument('-i', dest='infile', default='control.in', metavar='INFILE',
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help='input file of diceplayer [default = control.in]')
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parser.add_argument('-o', dest='outfile', default='run.log', metavar='OUTFILE',
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15
geoms.xyz
Normal file
15
geoms.xyz
Normal file
@@ -0,0 +1,15 @@
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Cycle # 0
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Number of site: 12
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C 1.400000 0.000000 0.000000
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C 0.700000 1.212436 0.000000
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C -0.700000 1.212436 0.000000
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C -1.400000 0.000000 0.000000
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C -0.700000 -1.212436 0.000000
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C 0.700000 -1.212436 0.000000
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H 2.488100 0.000000 0.000000
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H 1.244000 2.154671 0.000000
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H -1.244000 2.154671 0.000000
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H -2.488100 0.000000 0.000000
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H -1.244000 -2.154671 0.000000
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H 1.244000 -2.154671 0.000000
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----------------------------------------
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184
run.log
Normal file
184
run.log
Normal file
@@ -0,0 +1,184 @@
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##########################################################################################
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############# Welcome to DICEPLAYER version 1.0 #############
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##########################################################################################
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Your python version is 3.8.12 | packaged by conda-forge | (default, Oct 12 2021, 21:57:06)
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[GCC 9.4.0]
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Program started on Monday, 21 Feb 2022 at 13:19:54
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Environment variables:
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OMP_STACKSIZE = Not set
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==========================================================================================
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CONTROL variables being used in this run:
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------------------------------------------------------------------------------------------
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altsteps = 20000
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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 = 3
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maxstep = 0.3
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nprocs = 4
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opt = no
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qmprog = g16
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readhessian = no
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switchcyc = 3
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tol_factor = 1.2
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vdwforces = no
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------------------------------------------------------------------------------------------
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DICE variables being used in this run:
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------------------------------------------------------------------------------------------
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combrule = *
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dens = 0.75
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infile = <_io.TextIOWrapper name='control.in' mode='r' encoding='UTF-8'>
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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 = 20000 20000
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outfile = <_io.TextIOWrapper name='run.log' mode='w' encoding='UTF-8'>
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outname = phb
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press = 1.0
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progname = dice
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randominit = first
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temp = 300.0
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title = Diceplayer run
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upbuf = 360
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------------------------------------------------------------------------------------------
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GAUSSIAN variables being used in this run:
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------------------------------------------------------------------------------------------
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chgmult = 0 1
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keywords = freq=intmodes
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level = MP2/aug-cc-pVDZ
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pop = chelpg
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qmprog = g16
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==========================================================================================
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Program dice found at /usr/local/bin/dice
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Program g16 found at /usr/local/g16/g16
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Program formchk found at /usr/local/g16/formchk
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==========================================================================================
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Potential parameters from file phb.ljc:
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------------------------------------------------------------------------------------------
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Combination rule: *
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Types of molecules: 2
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12 atoms in molecule type 1:
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---------------------------------------------------------------------------------
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Lbl AN X Y Z Charge Epsilon Sigma Mass
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---------------------------------------------------------------------------------
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1 6 0.00000 1.40000 0.00000 0.000000 0.11000 3.7500 12.0110
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1 6 1.21244 0.70000 0.00000 0.000000 0.11000 3.7500 12.0110
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1 6 1.21244 -0.70000 0.00000 0.000000 0.11000 3.7500 12.0110
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1 6 0.00000 -1.40000 0.00000 0.000000 0.11000 3.7500 12.0110
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1 6 -1.21244 -0.70000 0.00000 0.000000 0.11000 3.7500 12.0110
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1 6 -1.21244 0.70000 0.00000 0.000000 0.11000 3.7500 12.0110
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2 1 0.00000 2.48810 0.00000 0.000000 0.00000 0.0000 1.0079
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2 1 2.15467 1.24400 0.00000 0.000000 0.00000 0.0000 1.0079
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2 1 2.15467 -1.24400 0.00000 0.000000 0.00000 0.0000 1.0079
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2 1 0.00000 -2.48810 0.00000 0.000000 0.00000 0.0000 1.0079
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2 1 -2.15467 -1.24400 0.00000 0.000000 0.00000 0.0000 1.0079
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2 1 -2.15467 1.24400 0.00000 0.000000 0.00000 0.0000 1.0079
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16 atoms in molecule type 2:
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---------------------------------------------------------------------------------
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Lbl AN X Y Z Charge Epsilon Sigma Mass
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---------------------------------------------------------------------------------
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1 6 0.67203 -2.82345 0.00263 -0.115000 0.07000 3.5500 12.0110
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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 10 -0.02420 -1.61760 0.00263 -0.115000 0.07000 3.5500 20.1800
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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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2 1 -1.10420 -1.61760 0.00263 0.115000 0.03000 2.4200 1.0079
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3 8 -0.00411 0.77257 0.00264 -0.585000 0.17000 3.0700 15.9990
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3 1 0.61978 1.50220 0.00264 0.435000 0.00000 0.0000 1.0079
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4 6 4.27823 -1.61764 0.00263 0.115000 0.17000 3.8000 12.0110
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4 1 4.63490 -0.74399 0.50704 0.000000 0.00000 0.0000 1.0079
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4 1 4.63490 -2.49130 0.50704 0.000000 0.00000 0.0000 1.0079
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4 1 4.63490 -1.61764 -1.00617 0.000000 0.00000 0.0000 1.0079
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==========================================================================================
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Molecule type 1 - BENZENO:
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Center of mass = ( 0.0000 , -0.0000 , 0.0000 )
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Moments of inertia = 8.934187E+01 8.934282E+01 1.786847E+02
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Major principal axis = ( 0.000000 , 1.000000 , 0.000000 )
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Inter principal axis = ( 1.000000 , 0.000000 , 0.000000 )
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Minor principal axis = ( 0.000000 , 0.000000 , 1.000000 )
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Characteristic lengths = ( 4.31 , 4.98 , 0.00 )
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Total mass = 78.11 au
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Total charge = 0.0000 e
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Dipole moment = ( 0.0000 , 0.0000 , 0.0000 ) Total = 0.0000 Debye
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Translating and rotating molecule to standard orientation... Done
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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 = 8.934187E+01 8.934282E+01 1.786847E+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 = ( 4.98 , 4.31 , 0.00 )
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Total mass = 78.11 au
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Total charge = 0.0000 e
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Dipole moment = ( 0.0000 , 0.0000 , 0.0000 ) Total = 0.0000 Debye
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Molecule type 2 - PLACEHOLDER:
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Center of mass = ( 1.3581 , -1.1728 , 0.0026 )
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Moments of inertia = 1.506334E+02 3.060213E+02 4.535775E+02
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Major principal axis = ( 0.879376 , -0.476127 , -0.000001 )
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Inter principal axis = ( 0.476127 , 0.879376 , 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 = 132.38 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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Translating and rotating molecule to standard orientation... Done
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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 = 1.506334E+02 3.060213E+02 4.535775E+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 = ( 5.63 , 4.95 , 1.51 )
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Total mass = 132.38 au
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Total charge = -0.0000 e
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Dipole moment = ( 1.9725 , 1.2491 , -0.0000 ) Total = 2.3347 Debye
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==========================================================================================
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Starting the iterative process.
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------------------------------------------------------------------------------------------
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Step # 1
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------------------------------------------------------------------------------------------
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Simulation process simfiles/step01/p01 initiated with pid 29435
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p01> NVT thermalization finished (from random configuration) on 21 Feb 2022 at 13:19:54
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Simulation process simfiles/step01/p02 initiated with pid 29436
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p02> NVT thermalization finished (from random configuration) on 21 Feb 2022 at 13:19:54
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Simulation process simfiles/step01/p03 initiated with pid 29437
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p03> NVT thermalization finished (from random configuration) on 21 Feb 2022 at 13:19:54
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Simulation process simfiles/step01/p04 initiated with pid 29438
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p04> NVT thermalization finished (from random configuration) on 21 Feb 2022 at 13:19:54
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169
run.log.backup
Normal file
169
run.log.backup
Normal file
@@ -0,0 +1,169 @@
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##########################################################################################
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############# Welcome to DICEPLAYER version 1.0 #############
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##########################################################################################
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Your python version is 3.8.12 | packaged by conda-forge | (default, Oct 12 2021, 21:57:06)
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[GCC 9.4.0]
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Program started on Monday, 21 Feb 2022 at 13:19:18
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Environment variables:
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OMP_STACKSIZE = Not set
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==========================================================================================
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CONTROL variables being used in this run:
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------------------------------------------------------------------------------------------
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altsteps = 20000
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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 = 3
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maxstep = 0.3
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nprocs = 4
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opt = no
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qmprog = g16
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readhessian = no
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switchcyc = 3
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tol_factor = 1.2
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vdwforces = no
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------------------------------------------------------------------------------------------
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DICE variables being used in this run:
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------------------------------------------------------------------------------------------
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combrule = *
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dens = 0.75
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infile = <_io.TextIOWrapper name='control.in' mode='r' encoding='UTF-8'>
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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 = 20000 20000
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||||
outfile = <_io.TextIOWrapper name='run.log' mode='w' encoding='UTF-8'>
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||||
outname = phb
|
||||
press = 1.0
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||||
progname = dice
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randominit = first
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||||
temp = 300.0
|
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title = Diceplayer run
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upbuf = 360
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||||
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------------------------------------------------------------------------------------------
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GAUSSIAN variables being used in this run:
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------------------------------------------------------------------------------------------
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chgmult = 0 1
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keywords = freq=intmodes
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level = MP2/aug-cc-pVDZ
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||||
pop = chelpg
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qmprog = g16
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==========================================================================================
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Program dice found at /usr/local/bin/dice
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Program g16 found at /usr/local/g16/g16
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Program formchk found at /usr/local/g16/formchk
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==========================================================================================
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Potential parameters from file phb.ljc:
|
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------------------------------------------------------------------------------------------
|
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|
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Combination rule: *
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Types of molecules: 2
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12 atoms in molecule type 1:
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---------------------------------------------------------------------------------
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||||
Lbl AN X Y Z Charge Epsilon Sigma Mass
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---------------------------------------------------------------------------------
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||||
1 6 0.00000 1.40000 0.00000 0.000000 0.11000 3.7500 12.0110
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1 6 1.21244 0.70000 0.00000 0.000000 0.11000 3.7500 12.0110
|
||||
1 6 1.21244 -0.70000 0.00000 0.000000 0.11000 3.7500 12.0110
|
||||
1 6 0.00000 -1.40000 0.00000 0.000000 0.11000 3.7500 12.0110
|
||||
1 6 -1.21244 -0.70000 0.00000 0.000000 0.11000 3.7500 12.0110
|
||||
1 6 -1.21244 0.70000 0.00000 0.000000 0.11000 3.7500 12.0110
|
||||
2 1 0.00000 2.48810 0.00000 0.000000 0.00000 0.0000 1.0079
|
||||
2 1 2.15467 1.24400 0.00000 0.000000 0.00000 0.0000 1.0079
|
||||
2 1 2.15467 -1.24400 0.00000 0.000000 0.00000 0.0000 1.0079
|
||||
2 1 0.00000 -2.48810 0.00000 0.000000 0.00000 0.0000 1.0079
|
||||
2 1 -2.15467 -1.24400 0.00000 0.000000 0.00000 0.0000 1.0079
|
||||
2 1 -2.15467 1.24400 0.00000 0.000000 0.00000 0.0000 1.0079
|
||||
|
||||
16 atoms in molecule type 2:
|
||||
---------------------------------------------------------------------------------
|
||||
Lbl AN X Y Z Charge Epsilon Sigma Mass
|
||||
---------------------------------------------------------------------------------
|
||||
1 6 0.67203 -2.82345 0.00263 -0.115000 0.07000 3.5500 12.0110
|
||||
1 6 2.07203 -2.82345 0.00263 -0.115000 0.07000 3.5500 12.0110
|
||||
1 6 2.76823 -1.61764 0.00263 -0.115000 0.07000 3.5500 12.0110
|
||||
1 6 2.06824 -0.40521 0.00264 -0.115000 0.07000 3.5500 12.0110
|
||||
1 14 0.67589 -0.40522 0.00264 0.150000 0.07000 3.5500 28.0860
|
||||
1 10 -0.02420 -1.61760 0.00263 -0.115000 0.07000 3.5500 20.1800
|
||||
2 1 0.13203 -3.75875 0.00263 0.115000 0.03000 2.4200 1.0079
|
||||
2 1 2.61203 -3.75875 0.00263 0.115000 0.03000 2.4200 1.0079
|
||||
2 1 2.60824 0.53010 0.00264 0.115000 0.03000 2.4200 1.0079
|
||||
2 1 -1.10420 -1.61760 0.00263 0.115000 0.03000 2.4200 1.0079
|
||||
3 8 -0.00411 0.77257 0.00264 -0.585000 0.17000 3.0700 15.9990
|
||||
3 1 0.61978 1.50220 0.00264 0.435000 0.00000 0.0000 1.0079
|
||||
4 6 4.27823 -1.61764 0.00263 0.115000 0.17000 3.8000 12.0110
|
||||
4 1 4.63490 -0.74399 0.50704 0.000000 0.00000 0.0000 1.0079
|
||||
4 1 4.63490 -2.49130 0.50704 0.000000 0.00000 0.0000 1.0079
|
||||
4 1 4.63490 -1.61764 -1.00617 0.000000 0.00000 0.0000 1.0079
|
||||
|
||||
|
||||
==========================================================================================
|
||||
|
||||
Molecule type 1 - BENZENO:
|
||||
|
||||
Center of mass = ( 0.0000 , -0.0000 , 0.0000 )
|
||||
Moments of inertia = 8.934187E+01 8.934282E+01 1.786847E+02
|
||||
Major principal axis = ( 0.000000 , 1.000000 , 0.000000 )
|
||||
Inter principal axis = ( 1.000000 , 0.000000 , 0.000000 )
|
||||
Minor principal axis = ( 0.000000 , 0.000000 , 1.000000 )
|
||||
Characteristic lengths = ( 4.31 , 4.98 , 0.00 )
|
||||
Total mass = 78.11 au
|
||||
Total charge = 0.0000 e
|
||||
Dipole moment = ( 0.0000 , 0.0000 , 0.0000 ) Total = 0.0000 Debye
|
||||
|
||||
Translating and rotating molecule to standard orientation... Done
|
||||
|
||||
New values:
|
||||
Center of mass = ( 0.0000 , -0.0000 , 0.0000 )
|
||||
Moments of inertia = 8.934187E+01 8.934282E+01 1.786847E+02
|
||||
Major principal axis = ( 1.000000 , 0.000000 , 0.000000 )
|
||||
Inter principal axis = ( 0.000000 , 1.000000 , 0.000000 )
|
||||
Minor principal axis = ( 0.000000 , 0.000000 , 1.000000 )
|
||||
Characteristic lengths = ( 4.98 , 4.31 , 0.00 )
|
||||
Total mass = 78.11 au
|
||||
Total charge = 0.0000 e
|
||||
Dipole moment = ( 0.0000 , 0.0000 , 0.0000 ) Total = 0.0000 Debye
|
||||
|
||||
|
||||
Molecule type 2 - PLACEHOLDER:
|
||||
|
||||
Center of mass = ( 1.3581 , -1.1728 , 0.0026 )
|
||||
Moments of inertia = 1.506334E+02 3.060213E+02 4.535775E+02
|
||||
Major principal axis = ( 0.879376 , -0.476127 , -0.000001 )
|
||||
Inter principal axis = ( 0.476127 , 0.879376 , 0.000001 )
|
||||
Minor principal axis = ( 0.000000 , -0.000002 , 1.000000 )
|
||||
Characteristic lengths = ( 5.74 , 5.26 , 1.51 )
|
||||
Total mass = 132.38 au
|
||||
Total charge = -0.0000 e
|
||||
Dipole moment = ( 2.3293 , 0.1593 , -0.0000 ) Total = 2.3347 Debye
|
||||
|
||||
Translating and rotating molecule to standard orientation... Done
|
||||
|
||||
New values:
|
||||
Center of mass = ( 0.0000 , -0.0000 , 0.0000 )
|
||||
Moments of inertia = 1.506334E+02 3.060213E+02 4.535775E+02
|
||||
Major principal axis = ( 1.000000 , 0.000000 , 0.000000 )
|
||||
Inter principal axis = ( 0.000000 , 1.000000 , 0.000000 )
|
||||
Minor principal axis = ( 0.000000 , 0.000000 , 1.000000 )
|
||||
Characteristic lengths = ( 5.63 , 4.95 , 1.51 )
|
||||
Total mass = 132.38 au
|
||||
Total charge = -0.0000 e
|
||||
Dipole moment = ( 1.9725 , 1.2491 , -0.0000 ) Total = 2.3347 Debye
|
||||
|
||||
==========================================================================================
|
||||
17
setup.py
Normal file
17
setup.py
Normal file
@@ -0,0 +1,17 @@
|
||||
import sys
|
||||
from cx_Freeze import setup, Executable
|
||||
|
||||
# Dependencies are automatically detected, but it might need fine tuning.
|
||||
# "packages": ["os"] is used as example only
|
||||
build_exe_options = {"packages": ["os","setproctitle","nomkl","numpy"],
|
||||
"bin_includes": ["/usr/bin/python3"],
|
||||
"excludes": ["tkinter"],
|
||||
"optimize": 0}
|
||||
|
||||
name = "diceplayer"
|
||||
|
||||
setup(
|
||||
name = name,
|
||||
version = "0.1",
|
||||
executables = [Executable("diceplayer/__main__.py", target_name=name)]
|
||||
)
|
||||
Reference in New Issue
Block a user