PTEROSOR/QuAcK
10
1
Fork 0
mirror of https://github.com/pfloos/quack synced 2025-01-03 01:55:57 +01:00
Code Releases Activity

absolute path for mkdir

Browse Source
This commit is contained in:
Abdallah Ammar 2024-10-31 11:12:18 +01:00
parent 1f56026c29
commit e0cee99d02
1 changed files with 2 additions and 2 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

4
PyDuck.py
View File

@ -70,7 +70,7 @@ nelec=mol.nelec #Access the number of electrons
nalpha=nelec[0] nalpha=nelec[0]
nbeta=nelec[1] nbeta=nelec[1]
subprocess.call(['mkdir', '-p', 'input']) subprocess.call(['mkdir', '-p', working_dir+'/input'])
f = open(working_dir+'/input/molecule','w') f = open(working_dir+'/input/molecule','w')
f.write('# nAt nEla nElb nCore nRyd\n') f.write('# nAt nEla nElb nCore nRyd\n')
f.write(str(mol.natm)+' '+str(nalpha)+' '+str(nbeta)+' '+str(0)+' '+str(0)+'\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() f.close()
#Compute nuclear energy and put it in a file #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']) subprocess.call(['rm', '-f', working_dir + '/int/ENuc.dat'])
f = open(working_dir+'/int/ENuc.dat','w') f = open(working_dir+'/int/ENuc.dat','w')
f.write(str(mol.energy_nuc())) f.write(str(mol.energy_nuc()))