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Remove support for ts as an input to the ParmedConverter #3031
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Hey @IAlibay Is it possible to give reference to the code for this issue? |
@avitomar12 we are referring to:
Particularly the class' ability to take timestep objects as an input. @lilyminium should we try to get the deprecation warning through in 1.1.0 for this? |
I don't know how many people actually use this code instead of just the convert_to function. Did we have a deprecation warning when we removed ts from the other writers? |
Yup: mdanalysis/package/MDAnalysis/coordinates/base.py Lines 2225 to 2230 in 4365f3b
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Okies, sounds good. I'll do that and the chainID deprecation. Edit: I think a PR for this issue would be for 2.0 though right |
Hi, @IAlibay is this issue taken? I would like to work on this if not. |
@kitsiosvas as far as I am aware there are no PRs open on for this issue. Whilst @avitomar12 indicated they may want to work on it ten days ago, MDAnalysis has decided to take a PR-first approach (i.e. the first PR open is the one we will review, see: https://github.com/MDAnalysis/mdanalysis/wiki/GSoC-FAQ#can-i-claim-an-issue-to-work-on). So please do feel free to open a PR addressing the issue. |
Towards #3031 # Work done in this PR * Removes the non-working code path for timestep handling in the ParmedConverter
This was taken care of for 1.1. Needs forward porting. |
@IAlibay Apologies for my delay on working for this issue. I want to inform you that I will not be able to work on this. If anyone else wants to take it, I haven't opened a PR yet so it's free. Again, apologies. |
No worries, thanks for letting us know :) |
* added get_connections * modified tests for atoms.bonds/angles/dihedrals etc * modified parsers and things to use get_connections or bonds * updated CHANGELOG * pep8 * undo half of PR 3160 * add intra stuff * Update package/MDAnalysis/core/groups.py Co-authored-by: Jonathan Barnoud <jonathan@barnoud.net> * tighten up base class checking * update docstring * suppres warnings * Use absolute file paths in ITPParser (#3108) Fixes #3037 Co-authored-by: Lily Wang <31115101+lilyminium@users.noreply.github.com> * Adds aromaticity and Gasteiger charges guessers (#2926) Towards #2468 ## Work done in this PR * Add aromaticity and Gasteiger charges guessers which work via the RDKIT converter. * BLD: handle gcc on MacOS (#3234) Fixes #3109 ## Work done in this PR * gracefully handle the case where `gcc` toolchain in use on MacOS has been built from source using `clang` by `spack` (so it really is `gcc` in use, not `clang`) ## Notes * we could try to add regression testing, but a few problems: - `using_clang()` is inside `setup.py`, which probably can't be safely imported because it has unguarded statements/ code blocks that run right away - testing build issues is typically tricky with mocking, etc. (though in this case, probably just need to move `using_clang()` somewhere else and then test it against a variety of compiler metadata strings * Remove ParmEd Timestep writing "support" (#3240) Fixes #3031 * Adding py3.9 to gh actions CI matrix (#3245) * Fixes #2974 * Python 3.9 officially supported * Add Python 3.9 to testing matrix * Adds macOS CI entry, formalises 3.9 support * fix changelog * special metaclass * move function down * tidy code Co-authored-by: Jonathan Barnoud <jonathan@barnoud.net> Co-authored-by: Aditya Kamath <48089312+aditya-kamath@users.noreply.github.com> Co-authored-by: Cédric Bouysset <bouysset.cedric@gmail.com> Co-authored-by: Tyler Reddy <tyler.je.reddy@gmail.com> Co-authored-by: Irfan Alibay <IAlibay@users.noreply.github.com>
Context
As discussed in #3029 (comment) the ParmedConverter currently takes either an atomgroup/universe or timestep as an input. However as of #2754, support for passing timestep objects to writers was removed.
Given this, it might make sense to remove support for
ts
?Maybe we should deprecate for 1.0.x and remove for 2.0?
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