8000 Replace periodictable and SciPy with QCElemental · Issue #776 · cclib/cclib · GitHub
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Replace periodictable and SciPy with QCElemental #776

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berquist opened this issue Oct 6, 2019 · 4 comments
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Replace periodictable and SciPy with QCElemental #776

berquist opened this issue Oct 6, 2019 · 4 comments
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@berquist
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feature maintenance
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v2.0

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@berquist
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berquist commented Oct 6, 2019

As discussed in #604,

This would radically change library compatibility:

  • Only Python >= 3.6 would be supported. Python 2 support would be dropped, which is perhaps ok, but 3.5 isn't EOL until September 2020 (https://devguide.python.org/#status-of-python-branches).
  • Since Python 2 would be dropped, we can also drop six.
  • Other old code can be dropped.
  • It would bring in transitive dependencies on pint and pydantic, neither of which have dependencies of their own. These are not as mature and stable as SciPy, though we wouldn't depend directly on their features. The physical constants might come with units attached, which could be nice.

I've set the milestone to 2.x, not because we want to wait a long time to do this, but because it's a breaking change in terms of Python support. We could finally use f-strings and type hints.
@berquist berquist added this to the v2.x milestone Oct 6, 2019
@berquist berquist mentioned this issue Oct 6, 2019
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@dgasmith
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What would you need from us to make this change?

@berquist
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Nothing specifically, see #781, it's more that it completely changes which versions we support.

@langner
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langner commented Nov 6, 2019

Could reiterate what problem we're solving by using QCElemental?

@berquist
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berquist commented Nov 9, 2019

We'd replace our dependence on periodictable and SciPy with just QCElemental. Since we don't have a hard dependence on SciPy, it also removes some boilerplate that checks for its existence. I'm not including all the code we can remove by dropping 2.7.

So, there are no new features that it would provide.

@berquist berquist mentioned this issue Dec 10, 2019
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@berquist berquist mentioned this issue Mar 8, 2023
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@berquist berquist self-assigned this Aug 28, 2023
@berquist berquist mentioned this issue Aug 28, 2023
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Replace periodictable and SciPy with QCElemental berquist/cclib
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