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openforcefield / smarty

Chemical perception tree automated exploration tool.
http://openforcefield.org
MIT License
19 stars 8 forks source link

Convert_frcmod.py should take dates and authors from the smirffishFrcmod file #233

Closed bannanc closed 7 years ago

bannanc commented 7 years ago

@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)

davidlmobley commented 7 years ago

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.

bannanc commented 7 years ago

unless the user overrides

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 commented 7 years ago

OK, sounds good, @bannanc .

bannanc commented 7 years ago

Included in pull request #232