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Not a comment for this PR, but long term it might make sense to invert the control flow here. Instead of guessing the reader from the file extension, do something like
structures:
read_from: file.xyzreader: ase
or
structures:
read_from: ase://file.xyz
this way we don't try to use ASE on CP2K xyz files, which are not quite compatible
or
this way we don't try to use ASE on CP2K xyz files, which are not quite compatible
Originally posted by @Luthaf in #84 (comment)
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