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@davidlmobley and I recently ran into an issue where I had made changes to smirff99Frosst and submitted a pull request without changing the date. I'm going to update the smirff9ish file and convert_frcmod.py to allow a user to specify the date and author list in the smirffishFrcmod file instead.
I'll include this in pull request #232 (unless someone wants the new code submitted separately)
The text was updated successfully, but these errors were encountered:
Sounds good. Probably the date should automatically default to the date the script is run unless the user overrides, since the main reason to run it would be to compose a new version.
This sounds more complicated... Also if anyone checks things with the parameter_usage notebook it runs the convert script. I think its fine for it to be user specified, but having EVERYTHING that can be hand tweaked in one file will make this easier (or at least harder to forget to change the date).
@davidlmobley and I recently ran into an issue where I had made changes to smirff99Frosst and submitted a pull request without changing the date. I'm going to update the smirff9ish file and convert_frcmod.py to allow a user to specify the date and author list in the smirffishFrcmod file instead.
I'll include this in pull request #232 (unless someone wants the new code submitted separately)
The text was updated successfully, but these errors were encountered: