#!/bin/env python3
import sys
from VASP import readVasp
from VASP import writeVasp
if len(sys.argv) == 1:
print('')
print('Usage: %s vasp_file1 vasp_file2 ...' % sys.argv[0].split('/')[-1])
print('')
exit(1)
print('')
print('############ This script converts direct to cartesian ############')
print(' ############ direct -> cartesian ############')
print('')
for vasp_file in sys.argv[1:]:
print(' processing %s' % vasp_file)
lattice, basis, elements, num_atoms, selectiveflag, coordinate_type, coordinates, selective = readVasp(vasp_file)
if vasp_file.endswith('.vasp'):
vasp_file = '%s-C.vasp' % vasp_file[:-5]
else:
vasp_file = '%s-C.vasp' % vasp_file
writeVasp(vasp_file, lattice, basis, elements, num_atoms, selectiveflag, coordinate_type, coordinates, selective)
print('')
print(' ---------- Done ----------')
print('')
num_list[0] = int(num_list[0]) - 1
num_list[1] = int(num_list[1])
for i in range(num_list[0], num_list[1]):
edit_line_number.append(i)
else:
edit_line_number.append(int(num) - 1)
if selectiveflag == '':
selectiveflag = 'Selective dynamics'
total_atoms = sum(num_atoms)
if sys.argv[-2] == 'T':
for i in range(0, total_atoms):
selective.append(['F', 'F', 'F'])
else:
for i in range(0, total_atoms):
selective.append(['T', 'T', 'T'])
if edit_line_number:
for i in edit_line_number:
selective[i] = [sys.argv[-2], sys.argv[-2], sys.argv[-2]]
else:
for i in range(0, len(coordinates)):
selective[i] = [sys.argv[-2], sys.argv[-2], sys.argv[-2]]
writeVasp(sys.argv[-1], lattice, basis, elements, num_atoms, selectiveflag,
coordinate_type, coordinates, selective)
print('')
print('---------------Done---------------')
print('')
#!/bin/env python3
from VASP import readCell, writeVasp
import sys
if len(sys.argv) < 2:
print('')
print('Usage: %s cell_file1 cell_file2 ...' % sys.argv[0].split('/')[-1])
print('Please try again')
exit(1)
print('')
print(
'################## This script converts .cell into POSCAR ##################'
)
print(' ############### .cell -> POSCAR ###############')
for file_name in sys.argv[1:]:
print(' processing %s' % file_name)
basis, elements, num_atoms, coordinate_type, coordinates = readCell(
file_name)
writeVasp(file_name.replace('.cell', '.vasp'), 1.0, basis, elements,
num_atoms, '', coordinate_type, coordinates, [])
print(' ----------------- Done -----------------')