Skip to content

We should switch to the new CCLib #756

New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Closed
rwest opened this issue Aug 23, 2016 · 2 comments · Fixed by #2091
Closed

We should switch to the new CCLib #756

rwest opened this issue Aug 23, 2016 · 2 comments · Fixed by #2091

Comments

@rwest
Copy link
Member

rwest commented Aug 23, 2016

CCLib have just released version 1.5 which includes an updated MOPAC parser (based somewhat on our code, it seems: cclib/cclib#257 )

If we can switch to using the official CCLib instead of our own fork, that would be great. Would avoid issues like #177.
And if it's not good enough for us, then there is now a clear upstream place to send our improvements :)

@mliu49
Copy link
Contributor

mliu49 commented Dec 4, 2019

We are a bit closer. During the Python 3 transition, @amarkpayne reconciled most of our changes with the official cclib v1.6. Those changes are located in his fork amarkpayne/cclib. However, I think he did not merge the MOPAC parsers, and both our version and the official version exist side-by-side (they were named differently). This is the version which was used to create the 1.6.1.rmg conda build of cclib currently in the RMG channel.

Ideally, we should identify the remaining differences and pull request to the official version.

@rwest
Copy link
Member Author

rwest commented Mar 17, 2021

Would anyone like to pick up the torch and help us switch for good? (Or else update the "RMG" version and push a suite of new conda binaries). I think the need to use this old conda build of cclib is holding up #2088

@amarkpayne amarkpayne linked a pull request Apr 15, 2021 that will close this issue
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Projects
None yet
Development

Successfully merging a pull request may close this issue.

3 participants