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Test monty fix for reverse_readline #4068

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@DanielYang59 DanielYang59 commented Sep 15, 2024

Summary

  • Test monty fix for reverse readline, to close Outcar class returns empty magnetization attribute when parsing OUTCAR file on Windows operating system #4033
  • Replace reverse_readline with faster reverse_readfile
  • Fix incorrect monty imports
  • Enhance unit test for reported Outcar parser (need to test unzipped format):
    def test_init(self):
    outcar = Outcar(f"{VASP_OUT_DIR}/OUTCAR.gz")
    expected_mag = (
    {"d": 0.0, "p": 0.003, "s": 0.002, "tot": 0.005},
    {"d": 0.798, "p": 0.008, "s": 0.007, "tot": 0.813},
    {"d": 0.798, "p": 0.008, "s": 0.007, "tot": 0.813},
    {"d": 0.0, "p": -0.117, "s": 0.005, "tot": -0.112},
    {"d": 0.0, "p": -0.165, "s": 0.004, "tot": -0.162},
    {"d": 0.0, "p": -0.117, "s": 0.005, "tot": -0.112},
    {"d": 0.0, "p": -0.165, "s": 0.004, "tot": -0.162},
    )
    expected_chg = (
    {"p": 0.154, "s": 0.078, "d": 0.0, "tot": 0.232},
    {"p": 0.707, "s": 0.463, "d": 8.316, "tot": 9.486},
    {"p": 0.707, "s": 0.463, "d": 8.316, "tot": 9.486},
    {"p": 3.388, "s": 1.576, "d": 0.0, "tot": 4.964},
    {"p": 3.365, "s": 1.582, "d": 0.0, "tot": 4.947},
    {"p": 3.388, "s": 1.576, "d": 0.0, "tot": 4.964},
    {"p": 3.365, "s": 1.582, "d": 0.0, "tot": 4.947},
    )
    assert outcar.magnetization == approx(expected_mag, abs=1e-5), "Wrong magnetization read from Outcar"

@DanielYang59 DanielYang59 changed the title Test monty fix for reverse readline Test monty fix for reverse_readline Oct 10, 2024
@@ -831,9 +833,20 @@ def test_parse_potcar_cwd_relative(self):
assert vrun.potcar_spec[ipot]["summary_stats"] == potcar[ipot]._summary_stats


class TestOutcar(PymatgenTest):
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@DanielYang59 DanielYang59 Nov 8, 2024

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I have to avoid inheriting from PymatgenTest as TestCase (and its subclasses) currently don't support parametrize with pytest, I believe this wouldn't affect this test as no PymatgenTest/TestCase specific method is used here.

A quick recreate:

from unittest import TestCase

import pytest


class TestDemo(TestCase):  
    @pytest.mark.parametrize("string", ["hello", "world"])
    def test_hello(self, string):
        print(string)
        pytest.fail("should fail, test")

Would give:

====================================================== test session starts =======================================================
platform darwin -- Python 3.12.7, pytest-8.3.3, pluggy-1.5.0
rootdir: /Users/yang/developer/test
plugins: anyio-4.6.2.post1
collected 1 item                                                                                                                 

test_pytest.py F                                                                                                           [100%]

============================================================ FAILURES ============================================================
______________________________________________________ TestDemo.test_hello _______________________________________________________

self = <unittest.case._Outcome object at 0x103480950>, test_case = <test_pytest.TestDemo testMethod=test_hello>, subTest = False

    @contextlib.contextmanager
    def testPartExecutor(self, test_case, subTest=False):
        old_success = self.success
        self.success = True
        try:
>           yield

/opt/homebrew/Cellar/[email protected]/3.12.7_1/Frameworks/Python.framework/Versions/3.12/lib/python3.12/unittest/case.py:58: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
/opt/homebrew/Cellar/[email protected]/3.12.7_1/Frameworks/Python.framework/Versions/3.12/lib/python3.12/unittest/case.py:634: in run
    self._callTestMethod(testMethod)
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

self = <test_pytest.TestDemo testMethod=test_hello>
method = <bound method TestDemo.test_hello of <test_pytest.TestDemo testMethod=test_hello>>

    def _callTestMethod(self, method):
>       if method() is not None:
E       TypeError: TestDemo.test_hello() missing 1 required positional argument: 'string'

/opt/homebrew/Cellar/[email protected]/3.12.7_1/Frameworks/Python.framework/Versions/3.12/lib/python3.12/unittest/case.py:589: TypeError
==================================================== short test summary info =====================================================
FAILED test_pytest.py::TestDemo::test_hello - TypeError: TestDemo.test_hello() missing 1 required positional argument: 'string'
======================================================= 1 failed in 0.04s ========================================================

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Outcar class returns empty magnetization attribute when parsing OUTCAR file on Windows operating system
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