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znh5md.write(..., ase.Atoms) adds one dimension #113

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PythonFZ opened this issue Jul 28, 2024 · 0 comments · Fixed by #116
Closed

znh5md.write(..., ase.Atoms) adds one dimension #113

PythonFZ opened this issue Jul 28, 2024 · 0 comments · Fixed by #116
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When adding atoms.info["vectors"] = np.ndarray[100, 2, 3] I got back atoms.info["vectors"] = np.ndarray[1, 100, 2, 3]
@PythonFZ PythonFZ added the bug Something isn't working label Jul 29, 2024
@PythonFZ PythonFZ linked a pull request Aug 2, 2024 that will close this issue
Tests for #113 #116
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PythonFZ added a commit that referenced this issue Aug 13, 2024
@PythonFZ @pre-commit-ci
Tests for #113 (#116)
919aced 
* unable to reproduce issue

* [pre-commit.ci] auto fixes from pre-commit.com hooks

for more information, see https://pre-commit.ci

* [pre-commit.ci] auto fixes from pre-commit.com hooks

for more information, see https://pre-commit.ci

---------

Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com>
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Tests for #113 zincware/ZnH5MD
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