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

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bannanc opened this issue Mar 16, 2017 · 4 comments
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@bannanc
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bannanc commented Mar 16, 2017

@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)

@bannanc bannanc self-assigned this Mar 16, 2017
@davidlmobley
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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
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bannanc commented Mar 17, 2017

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
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OK, sounds good, @bannanc .

@bannanc
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bannanc commented Apr 5, 2017

Included in pull request #232

@bannanc bannanc closed this as completed Apr 5, 2017
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