remove unused imports
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@ -1,7 +1,6 @@
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#!/usr/bin/env python3
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#!/usr/bin/env python3
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# -*- coding: utf-8 -*-
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# -*- coding: utf-8 -*-
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import sys
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import numpy as np
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import numpy as np
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def reduce_Born(Cf):
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def reduce_Born(Cf):
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@ -1,7 +1,6 @@
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#!/usr/bin/env python3
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#!/usr/bin/env python3
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# -*- coding: utf-8 -*-
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# -*- coding: utf-8 -*-
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import sys
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import numpy as np
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import numpy as np
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def reduce_Born(Cf):
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def reduce_Born(Cf):
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@ -26,7 +26,7 @@
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# -nsteps 5
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# -nsteps 5
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# number of timesteps, default = 5
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# number of timesteps, default = 5
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import sys,math,random
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import sys
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import mdi
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import mdi
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import numpy as np
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import numpy as np
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from mpi4py import MPI
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from mpi4py import MPI
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@ -42,10 +42,9 @@ def error(txt=None):
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def perform_aimd(world,mm_comm,qm_comm):
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def perform_aimd(world,mm_comm,qm_comm):
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me = world.Get_rank()
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me = world.Get_rank()
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nprocs = world.Get_size()
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# receive number of atoms from the MM engine
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# receive number of atoms from the MM engine
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mdi.MDI_Send_command("<NATOMS",mm_comm)
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mdi.MDI_Send_command("<NATOMS",mm_comm)
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natoms = mdi.MDI_Recv(1,mdi.MDI_INT,mm_comm)
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natoms = mdi.MDI_Recv(1,mdi.MDI_INT,mm_comm)
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natoms = world.bcast(natoms,root=0)
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natoms = world.bcast(natoms,root=0)
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@ -1,4 +1,4 @@
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import hashlib,os,subprocess,sys
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import hashlib,os,subprocess
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# try to auto-detect the maximum number of available CPUs
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# try to auto-detect the maximum number of available CPUs
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def get_cpus():
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def get_cpus():
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