materialsproject / pymatgen / 4075885785

from __future__ import annotations

import logging

import os

import struct

import unittest

import pytest

from monty.io import zopen

from pymatgen.io.qchem.utils import lower_and_check_unique, process_parsed_HESS

from pymatgen.util.testing import PymatgenTest

__author__ = "Ryan Kingsbury, Samuel Blau"

__copyright__ = "Copyright 2018-2022, The Materials Project"

logger = logging.getLogger(__name__)

test_dir = os.path.join(PymatgenTest.TEST_FILES_DIR, "molecules", "new_qchem_files")

class UtilTest(PymatgenTest):

    def test_lower_and_check_unique(self):

        d = {"sVp": {"RHOISO": 0.0009}, "jobType": "SP"}

        d2 = lower_and_check_unique(d)

        assert d2 == {"svp": {"RHOISO": 0.0009}, "job_type": "sp"}

        d3 = lower_and_check_unique(d2["svp"])

        assert d3 == {"rhoiso": "0.0009"}

        d4 = {"jobType": "SP", "JOBtype": "SP"}

        assert lower_and_check_unique(d4) == {"job_type": "sp"}

        d4.update({"jobType": "opt"})

        with pytest.raises(ValueError, match="Multiple instances of key"):

            lower_and_check_unique(d4)

    def test_process_parsed_HESS(self):

        data_132 = []

        with zopen(os.path.join(test_dir, "parse_hess", "132.0"), mode="rb") as file:

            binary = file.read()

            for ii in range(int(len(binary) / 8)):

                data_132.append(struct.unpack("d", binary[ii * 8 : (ii + 1) * 8])[0])

        data_HESS = []

        with zopen(

            data_HESS = f.readlines()

        processed_data_HESS = process_parsed_HESS(data_HESS)

        assert len(data_132) == len(processed_data_HESS)

        for ii, val in enumerate(data_132):

            diff = abs(val - processed_data_HESS[ii])

            assert diff < 1e-15

if __name__ == "__main__":