from scipy.io import FortranFile import numpy as np from pymatgen.command_line.gulp_caller import GulpIO gio = GulpIO() gio.get_iniitial_structure( '/home/jinho93/slab/LAO/grimes/nvt/dense/report.gulp') fortran = False if fortran: with FortranFile('/home/jinho93/slab/LAO/bush/nvt/island/old/md.trg') as f: version = f.read_reals()[0] n_atoms, ndim = f.read_ints() print(f'Version is {version}\nn_atoms is {n_atoms}, ndim is {ndim}') n_frames = 3 for _ in range(n_frames): tket = f.read_reals() tket = [f'{r:.02f}' for r in tket] print(f'Time/KE/E/T {tket}') for l in range(10): line = f.read_reals() print(len(line)) else: with open('/home/jinho93/slab/LAO/grimes/nvt/dense/lao.trg') as f: version = f.readline() n_atoms, ndim = [int(r) for r in f.readline().split()] print(f'Version is {version}\nn_atoms is {n_atoms}, ndim is {ndim}') n_frames = 1 for _ in range(n_frames): x, y, z = np.zeros(n_atoms), np.zeros(n_atoms), np.zeros(n_atoms) vx, vy, vz = np.zeros(n_atoms), np.zeros(n_atoms), np.zeros( n_atoms)
from pymatgen.command_line.gulp_caller import GulpIO gio = GulpIO() with open('/home/jinho93/slab/LAO/grimes/nvt/dense/report.gulp') as f: s = gio.get_iniitial_structure(f.read()) print(s)