Fix file existence check in ChargemolAnalysis to verify directory instead.#4226
Merged
shyuep merged 7 commits intomaterialsproject:masterfrom Apr 20, 2025
Merged
Fix file existence check in ChargemolAnalysis to verify directory instead.#4226shyuep merged 7 commits intomaterialsproject:masterfrom
shyuep merged 7 commits intomaterialsproject:masterfrom
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…tead of file. atomic_densities dir for chargemold is a dir not a file.
Member
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Thanks for flagging this @lllangWV Tagging @mhsiron @Andrew-S-Rosen for this one, I haven't used the Chargemol functionality myself. Not clear how this worked previously if it is an error? |
Member
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Almost certainly this is the correct patch, although I must admit that I don't think I've used this function in a long time (likely before any refactoring). |
Contributor
I guess this is an oversight from (very likely done by batch regular expression replacement or similar, as this part is not covered by unit test): |
Member
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Thanks. |
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atomic_densities dir for chargemol is a dir not a file.
I am working with chargemol in a high throughput context with Atomate2. When trying to perform chargemol calculations I could not get past
if not os.path.isfile(atomic_densities_path):. I believe this is because if you provide a directory, which is whatatomic_densities_pathshould be, this will always trigger preventing the operation. Unless I am wrong with the functioning ofos.path.isfile.Summary
Major changes: