Matt Thompson 8660a1afe8 Scattered fixes to get CI running (#290) ...

* Scattered fixes

* Pin AmberTools
* Skip non-small molecule force fields at test time
* Always run tests, even if OpenEye is not licensed

* OPC

* Update Python versions

* Trim more force fields at test time

* Parametrize tests

* Revert "Parametrize tests"

This reverts commit 5b37af526f.

* Debug, comments

* Run all tests

* Testing espaloma in different workflow

* pinning dgl version

* Change name of workflow

* Testing espaloma only with latest openff toolkit

* using pytest and fixtures

* Marking espaloma tests and parametrizing

* Running espaloma tests in workflow

* Fixing call in test

* Cache test should be inside context manager

* Remove support for older openff toolkit (<0.11)

* Specifying root path for tests

* testing without the /

* fixing CI yamls

* Mark espaloma tests

* need argument for tests

* remove trailing newline

---------

Co-authored-by: Iván Pulido <2949729+ijpulidos@users.noreply.github.com>
Co-authored-by: Mike Henry <11765982+mikemhenry@users.noreply.github.com>

2023-07-18 23:20:03 +00:00

..

workflows

Scattered fixes to get CI running (#290)

2023-07-18 23:20:03 +00:00

dependabot.yml

Migrate the CI to GHA.

2021-01-23 11:03:59 +00:00