Add support for Molpro format

Question

Add support for Molpro format

Closed this issue 7 years ago · 3 comments

Support for the Molpro basis set format would be really nice. I'm hoping to submit a pull request from my fork with an implementation of this feature.

Answer 1 · 2017-12-11T15:34:51.000Z

I can currently read a Molpro formatted basis set, I never got around to coding the writer.
I don't see any forks of this on Github. If you push your preliminary work, I can comment on it if you get stuck (the Molpro format is ugly).
Also, don't forget to write a test (put in basisset_unittest.py, mirroring the tests for other formats).

Answer 2 · 2017-12-11T15:40:01.000Z

Sounds great!
Hmm, you're right, my fork isn't showing up here. I can see it (https://github.com/mlestep/qgrep) and it indicates that it's forked from your repository and is public, so I'm not sure what the issue is.
Good reminder, I'll make sure to put in a test.

Answer 3 · 2017-12-11T15:48:16.000Z

You haven't pushed any commits, so your fork won't show up.

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On Mon, Dec 11, 2017 at 4:40 PM mlestep ***@***.***> wrote: Sounds great! Hmm, you're right, my fork isn't showing up here. I can see it ( https://github.com/mlestep/qgrep) and it indicates that it's forked from your repository and is public, so I'm not sure what the issue is. Good reminder, I'll make sure to put in a test. — You are receiving this because you commented. Reply to this email directly, view it on GitHub <#3 (comment)>, or mute the thread <https://github.com/notifications/unsubscribe-auth/ABzcCPipTZzLb9Xyl2gBWgtWdFFOxQwgks5s_UzRgaJpZM4Q2yKi> .