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small change to ccread return and kwarg handling (cclib#1424)
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.github/workflows/test_and_package.yml

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@@ -130,4 +130,4 @@ jobs:
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run: |
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cd ~
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python -c 'import cclib; print(cclib.__version__)'
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python -c 'from cclib.io import ccread; data = ccread("https://raw.githubusercontent.com/amandadumi/cclib/master/data/Gaussian/basicGaussian16/dvb_sp.out"); print(data._parsed_data[0].scfenergies)'
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python -c 'from cclib.io import ccread; data = ccread("https://raw.githubusercontent.com/amandadumi/cclib/master/data/Gaussian/basicGaussian16/dvb_sp.out"); print(data[0].scfenergies)'

cclib/io/ccio.py

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@@ -135,9 +135,9 @@ def ccread(
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if not isinstance(source, list):
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source = [source]
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a = ccDriver(source)
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a = ccDriver(source, **kwargs)
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a.process_combinator()
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return a._ccCollection
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return a._ccCollection._parsed_data
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def ccopen(

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