curses.endwin() # SUB OPT 8 : # Frequency range if x2 == ord('8'): frequency_limits = np.array([float(Fraction(s)) for s in get_param(screen, "Insert frequency range (min, max)").split(',')]) print(frequency_limits) calculation.set_frequency_limits(frequency_limits) curses.endwin() curses.endwin() # Testing if __name__ == 'test_gui.py': import dynaphopy as controller import dynaphopy.functions.iofunctions as reading # Get data from input file input_parameters = reading.read_parameters_from_input_file(sys.argv[1]) structure = reading.read_from_file_structure_outcar(input_parameters['structure_file_name']) structure.set_force_set( file_IO.parse_FORCE_SETS(filename=input_parameters['force_constants_file_name'])) structure.set_primitive_matrix(input_parameters['primitive_matrix']) structure.set_supercell_phonon(input_parameters['supercell_matrix']) trajectory_file_name = sys.argv[2] trajectory = reading.read_from_file_trajectory(trajectory_file_name,structure,last_steps=5000) calculation = controller.Quasiparticle(trajectory) calculation.set_band_ranges(input_parameters['bands'])
curses.endwin() if x2 == ord('3'): calculation.set_number_of_mem_coefficients( int(get_param(screen, "Insert number of coefficients"))) curses.endwin() curses.endwin() #Just for testing if __name__ == 'test_gui.py': import dynaphopy.classes.controller as controller import dynaphopy.functions.iofunctions as reading #Get data from input file input_parameters = reading.read_parameters_from_input_file(sys.argv[1]) structure = reading.read_from_file_structure_outcar(input_parameters['structure_file_name']) structure.set_force_set( file_IO.parse_FORCE_SETS(filename=input_parameters['force_constants_file_name'])) structure.set_primitive_matrix(input_parameters['primitive_matrix']) structure.set_super_cell_phonon(input_parameters['super_cell_matrix']) trajectory_file_name = sys.argv[2] trajectory = reading.read_from_file_trajectory(trajectory_file_name,structure,last_steps=5000) calculation = controller.Calculation(trajectory) calculation.set_band_ranges(input_parameters['bands'])
# 3. Set super cell phonon, this matrix denotes the super cell used in PHONOPY for creating # the finite displacements structure.set_super_cell_phonon([[4, 0, 0], [0, 4, 0], [0, 0, 4]]) ################################### TRAJECTORY FILES ########################################## # 4. Set the location of OUTCAR file containing the Molecular Dynamics trajectory trajectory = reading.read_from_file_trajectory('/home/abel/VASP/Si-dynamic_300/RUN1/OUTCAR',structure) calculation = controller.Calculation(trajectory) ############################## DEFINE CALCULATION REQUESTS ##################################### # All this options are totally optional and independent, just comment or uncomment the desired ones # Other option not yet shown in this example script may be available (take a look at controller,py) # The requests will be satisfied by request order # Python scripting features may be used for more complex requests # 5a. Set wave vector into which is going to be projected the velocity (default: gamma point) calculation.set_reduced_q_vector([0.5, 0.0, 0.0]) # X Point # 5b. Define range of frequency to analyze (default: 0-20THz)