#!/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 -----------------')