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ITPParser doesn't like some relative paths #3037
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Hi @richardjgowers , I am student just learning how to develop code. In this situation, I found find_path in the ITPParser file, but I am unable to locate where the abspath function is at? Sorry, this might seem like a trivial question. |
Thanks @tylerjereddy ! |
lilyminium
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Fixes #3037 Co-authored-by: Lily Wang <[email protected]>
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Fixes MDAnalysis#3037 Co-authored-by: Lily Wang <[email protected]>
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* 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 <[email protected]> * tighten up base class checking * update docstring * suppres warnings * Use absolute file paths in ITPParser (#3108) Fixes #3037 Co-authored-by: Lily Wang <[email protected]> * 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 <[email protected]> Co-authored-by: Aditya Kamath <[email protected]> Co-authored-by: Cédric Bouysset <[email protected]> Co-authored-by: Tyler Reddy <[email protected]> Co-authored-by: Irfan Alibay <[email protected]>
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Actual behavior
Relative paths (when going "upwards"/
../
) in the ITPParser seem to fail.I think that all is needed is for
find_path
to have anabspath
call early on, as absolute paths seem to work fine.Code to reproduce the behavior
cp file.itp ./ mkdir something cd something
Current version of MDAnalysis
python -c "import MDAnalysis as mda; print(mda.__version__)"
)python -V
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