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How to use the cclib.io.ccio function in cclib

To help you get started, we’ve selected a few cclib examples, based on popular ways it is used in public projects.

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github cclib / cclib / test / io / testccio.py View on Github external
def setUp(self):
        self.guess = cclib.io.ccio.guess_filetype
github cclib / cclib / test / io / testccio.py View on Github external
def setUp(self):
        self.fallback = cclib.io.ccio.fallback
github cclib / cclib / test / io / testscripts.py View on Github external
def setUp(self):
        # It would be best to test with Pandas and not a mock!
        if not hasattr(cclib.io.ccio, "pd"):
            cclib.io.ccio.pd = mock.MagicMock()
github cclib / cclib / test / io / testscripts.py View on Github external
def setUp(self):
        # It would be best to test with Pandas and not a mock!
        if not hasattr(cclib.io.ccio, "pd"):
            cclib.io.ccio.pd = mock.MagicMock()

cclib

parsers and algorithms for computational chemistry

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BSD-3-Clause
Latest version published 1 month ago

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72 / 100
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