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A python package converting materials modeling (eg. DFT) data on disk to a structured representation according to ESSE and ready for indexing and database storage.

License: Apache License 2.0

Python 100.00%

exaparser's People

Contributors

acylsilane avatar dependabot[bot] avatar mohammadidinani avatar timurbazhirov avatar tjduigna avatar triplepoint avatar

Watchers

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Forkers

csadorf ayushsuhane

exaparser's Issues

Testing: Integration tests are broken

Expected behavior

After following instructions for installation and testing, tests pass.

Actual behavior

The integration tests fail.

To reproduce

  1. Clone repository and follow installation instructions.
  2. Run tests with /bin/bash run-tests.sh

Traceback:

$ /bin/bash run-tests.sh 

----------------------------------------------------------------------
Ran 0 tests in 0.000s

OK
test_espresso_001_shell_job (test_job.TestJobParser) ... FAIL
test_vasp_001_shell_job (test_job.TestJobParser) ... FAIL

======================================================================
FAIL: test_espresso_001_shell_job (test_job.TestJobParser)
----------------------------------------------------------------------
Traceback (most recent call last):
  File "/home/sadorf/local/exabyte/exaparser/tests/integration/test_job.py", line 27, in test_espresso_001_shell_job
    self.assertDeepAlmostEqual(config, read_json(os.path.join(FIXTURES_DIR, "espresso", "shell-job.json")))
  File "tests/__init__.py", line 50, in assertDeepAlmostEqual
    raise exc
AssertionError: Items in the first set but not the second:
'isMultiMaterial'
TRACE: ROOT -> 'workflow'

======================================================================
FAIL: test_vasp_001_shell_job (test_job.TestJobParser)
----------------------------------------------------------------------
Traceback (most recent call last):
  File "/home/sadorf/local/exabyte/exaparser/tests/integration/test_job.py", line 35, in test_vasp_001_shell_job
    self.assertDeepAlmostEqual(config, read_json(os.path.join(FIXTURES_DIR, "vasp", "shell-job.json")))
  File "tests/__init__.py", line 50, in assertDeepAlmostEqual
    raise exc
AssertionError: Items in the first set but not the second:
'isMultiMaterial'
TRACE: ROOT -> 'workflow'

----------------------------------------------------------------------
Ran 2 tests in 0.002s

FAILED (failures=2)

Additional information

The issue appears to be related to commit 9a21bc3 which introduced the isMultimaterial key to the job workflow file, however the related fixture has not been updated.

  • Tested with 7879fe4
  • Fixtures are at 84b345b and I executed git lfs pull prior to running the tests.
  • I identified 6a0ec47 as good commit, however I believe that there are more good commits, because I am not able to run tests while requirements are pointing to the /stack path.

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