We should test the examples as part of CI.
For notebooks, we can use nbval.
After a quick look at the examples, we will need to do a bit of work to automate tests, the plan is:
[ ] Evaluate which examples we want to keep and remove the rest (will need @dominicrufa @zhang-ivy and @jchodera input on this)
[ ] Make sure the tests work locally and update them to work if they do not.
[ ] Develop a way to test examples automatically (for tests that are more interactive/require multiple steps)
[ ] Tests the examples as part of a nightly CI run.
List of examples:
[ ] abl-src-selectivity
[ ] atom-mapping
[ ] AtomMapping
[ ] cdk2-example
[ ] freesolv
[ ] host-guest
[ ] mcl1-example
[ ] neq-switching
[ ] protein-atom-mapping
[x] ~protein_fah~ Replace with perses/perses/data/barstar-mutation
The only example I contributed to is protein_fah and that one can be deleted. It is out of date. The more up-to-date version is here and is being tested here
zhang-ivy
commented
3 years ago
Suggested here.
We should test the examples as part of CI. For notebooks, we can use nbval. After a quick look at the examples, we will need to do a bit of work to automate tests, the plan is:
List of examples:
perses/perses/data/barstar-mutation