Skip to content

Conversation

@xivh
Copy link
Contributor

@xivh xivh commented Oct 29, 2023

I have fixed the import error caused by an existing properties.calc.json as described in #320. I fixed the segfault for empty force in #313. For an empty value field like this:

    "atom_properties": {
        "force": {
          "value": []
        }
    }

the import will fail, but there is now an error message instead of a segfault. If value is missing there will also be an error message and the import will fail. The import is already successful if there is no force field, but now I have hardcoded force to be always optional, so the import will work for the above JSON. This seems a bit risky - it would probably be better to pass a list of optional properties.

I also updated some documentation:

  • import_properties is false by default
  • changed the help string from additional_files to copy_additional_files
  • copy_additional_files requires copy_structure_files
  • copy_structure_files implies import_properties because it copies properties.calc.json

Two things that I did not address are that the copy_additional_files option prints every copied file to stdout, which is a lot of printing, and the documentation for cp_files says that it returns whether or not files were copied, but I don't think that it does.

@darjaved
Copy link

the fix contains files with the extension "cc" , but the original file are with the extension of "hh".

Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment

Labels

None yet

Projects

None yet

Development

Successfully merging this pull request may close these issues.

2 participants