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absolute path for mkdir

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Abdallah Ammar 2024-10-31 11:12:18 +01:00
parent 1f56026c29
commit e0cee99d02
1 changed files with 2 additions and 2 deletions
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PyDuck.py
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@ -70,7 +70,7 @@ nelec=mol.nelec #Access the number of electrons
nalpha=nelec[0]
nbeta=nelec[1]
subprocess.call(['mkdir', '-p', 'input'])
subprocess.call(['mkdir', '-p', working_dir+'/input'])
f = open(working_dir+'/input/molecule','w')
f.write('# nAt nEla nElb nCore nRyd\n')
f.write(str(mol.natm)+' '+str(nalpha)+' '+str(nbeta)+' '+str(0)+' '+str(0)+'\n')
@ -80,7 +80,7 @@ for i in range(len(list_pos_atom)):
f.close()
#Compute nuclear energy and put it in a file
subprocess.call(['mkdir', '-p', 'int'])
subprocess.call(['mkdir', '-p', working_dir+'/int'])
subprocess.call(['rm', '-f', working_dir + '/int/ENuc.dat'])
f = open(working_dir+'/int/ENuc.dat','w')
f.write(str(mol.energy_nuc()))