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fix: rewire cell2mol dependency in requirements and pyproject#119

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briling merged 7 commits intomasterfrom
c2m-depfix
Dec 4, 2025
Merged

fix: rewire cell2mol dependency in requirements and pyproject#119
briling merged 7 commits intomasterfrom
c2m-depfix

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@liam-o-marsh
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@liam-o-marsh liam-o-marsh commented Nov 12, 2025

and also removed docs/build from the repo? not sure why it was there in the first place, but I can't remember if we were supposed to remove it either
edit: this is no longer the case now that it has been rebased

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briling commented Nov 12, 2025

I thought we removed docs/build in #114

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briling commented Nov 12, 2025

also cell2mol's requirements are incompatible with ours i think https://github.com/lcmd-epfl/cell2mol/blob/40b32372d9a922afcf3e73c29df0430cf624508c/pyproject.toml

@liam-o-marsh liam-o-marsh marked this pull request as draft November 12, 2025 18:23
@liam-o-marsh liam-o-marsh marked this pull request as ready for review November 18, 2025 11:50
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briling commented Nov 18, 2025

have you checked if 3.9 and 3.11 installations work?

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briling commented Nov 18, 2025

also are you sure we need docs-build in all?

@liam-o-marsh
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er-
not yet and not yet

@liam-o-marsh
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...also I could have sworn I removed those new git commit IDs from the changes

@liam-o-marsh
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ok, so the new cell2mol commit is incompatible with python itself (due to the syntax of some recent type annotations)
but we can make the migration on py3.11

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briling commented Dec 3, 2025

zip(*iterables, strict=False)(https://docs.python.org/3/library/functions.html#zip)

Changed in version 3.10: Added the strict argument.

@liam-o-marsh so nothing works now... should we just drop 3.9?

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briling commented Dec 3, 2025

py3.11 passes all the tests

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briling commented Dec 3, 2025

nothing works

oh i know how to fix this

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briling commented Dec 3, 2025

okay I can redefine zip but pyscf 2.0 is also too old...

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briling commented Dec 3, 2025

okay I can fix a lot of thing but not cell2mol

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briling commented Dec 3, 2025

shall we keep python 3.9 compatibility fix ugly hacks of 4072f82? @liam-o-marsh @YAY-C

@liam-o-marsh
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hm...
I guess we should have at least one known-good commit that benefits from both our recent changes and py3.9 support, even without the cell2mol submodule.
we can probably queue removal of py3.9 for after the January event.

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briling commented Dec 3, 2025

okay! shall we merge this then?

@briling briling merged commit 54c76e2 into master Dec 4, 2025
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@briling briling deleted the c2m-depfix branch December 4, 2025 17:53
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