# coding: utf-8
# Copyright (c) Max-Planck-Institut für Eisenforschung GmbH - Computational Materials Design (CM) Department
# Distributed under the terms of "New BSD License", see the LICENSE file.
import numpy as np
__author__ = "Sudarsan Surendralal"
__copyright__ = (
"Copyright 2020, Max-Planck-Institut für Eisenforschung GmbH - "
"Computational Materials Design (CM) Department"
)
__version__ = "1.0"
__maintainer__ = "Sudarsan Surendralal"
__email__ = "surendralal@mpie.de"
__status__ = "production"
__date__ = "Sep 1, 2020"
[docs]class Oszicar(object):
"""
This module is used to parse VASP OSZICAR files.
Attributes:
parse_dict (dict): A dictionary with all the useful quantities parsed from an OSZICAR file after from_file() is
executed
"""
def __init__(self):
self.parse_dict = dict()
[docs] def from_file(self, filename="OSZICAR"):
with open(filename, "r") as f:
lines = f.readlines()
self.parse_dict["energy_pot"] = self.get_energy_pot(lines)
[docs] @staticmethod
def get_energy_pot(lines):
trigger = "F="
energy_list = list()
for i, line in enumerate(lines):
line = line.strip()
if trigger in line:
energy_list.append(float(lines[i-1].strip().split()[2]))
return np.array(energy_list)