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lab-cosmo / chemiscope

An interactive structure/property explorer for materials and molecules
http://chemiscope.org
BSD 3-Clause "New" or "Revised" License
121 stars 29 forks source link

Adding colab example of input file generation #253

Closed rosecers closed 1 year ago

rosecers commented 1 year ago

COSMO Retreat 2022, effort with @DavideTisi.

We have provided a minimal-example colab notebook for generating a chemiscope file. Goal is to be as user-friendly as possible and lower any barriers to that first sweet chemiscope.

Luthaf commented 1 year ago

Is there a way to make sure this is kept up to date and running in the long term?

rosecers commented 1 year ago

As in pin the versions? What would you suggest?

On 1 Nov 2022, at 10:47, Guillaume Fraux @.***> wrote:

Is there a way to make sure this is kept up to date and running in the long term?

— Reply to this email directly, view it on GitHub https://github.com/lab-cosmo/chemiscope/pull/253#issuecomment-1298281809, or unsubscribe https://github.com/notifications/unsubscribe-auth/ALKVP3T54D2EH2OU3VO7VHTWGDRK3ANCNFSM6AAAAAART4KCDA. You are receiving this because you authored the thread.

rosecers commented 1 year ago

@Luthaf test added

rosecers commented 1 year ago

@Luthaf I found the issue -- installing google colab causes a whole mess of problems. I added an in-elegant solution in the colab itself, let me know if you have any other suggestions that can go in the nbconvert call

Luthaf commented 1 year ago

Closing & reopening to trigger a new CI run

Luthaf commented 1 year ago

Thanks @rosecers and @DavideTisi!