Bumps [actions/checkout](https://github.com/actions/checkout) from 2 to 3.0.2.
- [Release notes](https://github.com/actions/checkout/releases)
- [Changelog](https://github.com/actions/checkout/blob/main/CHANGELOG.md)
- [Commits](actions/checkout@v2...v3.0.2)

---
updated-dependencies:
- dependency-name: actions/checkout
  dependency-type: direct:production
  update-type: version-update:semver-major
...

Signed-off-by: dependabot[bot] <[email protected]>

Bumps [codecov/codecov-action](https://github.com/codecov/codecov-action) from 2.1.0 to 3.1.0.
- [Release notes](https://github.com/codecov/codecov-action/releases)
- [Changelog](https://github.com/codecov/codecov-action/blob/master/CHANGELOG.md)
- [Commits](codecov/codecov-action@v2.1.0...v3.1.0)

---
updated-dependencies:
- dependency-name: codecov/codecov-action
  dependency-type: direct:production
  update-type: version-update:semver-major
...

Signed-off-by: dependabot[bot] <[email protected]>

…action-3.1.0

…-3.0.2

….0.2

…tion-3.1.0

…ons (#232)

* Switch to micromamba for setting up conda environment

Add boilerplate `.gitignore` file

Do not pull from non-standard labels

Install instead of update

Try to figure out why if: {{ false }} still triggers

Syntax?

Tinker

Bring in (full) mamba

Bash thing everywhere

Bring down old toolkit

Do not present un-loadable ff14SB port as available

More pins

* Drop 3.7, add 3.10

Co-authored-by: Mike Henry <[email protected]>

…tion-3.1.0

….0.2

…/codecov-action-3.1.0

Bump codecov/codecov-action from 2.1.0 to 3.1.0

….0.2

…/checkout-3.0.2

Bump actions/checkout from 2 to 3.0.2

* Ensure 0.11.0 RC version of toolkit is installed

* Possible fix to finish #191

* Try to ensure bash args thing is passed through

* Naive unit refactor

* Work through tests

* Update CI matrix

* Use mamba for development

* Debug, add boilerplate .gitignore

* Fix syntax

* make sure the package didn't get installed before we install it

* Do not install Espaloma

* Fix some unit registries in tests

* install espaloma, but remove openmmforcefields

* add back in espaloma

* switch to micromamba

* Explicitly move ffxml sources into entry point

* Remove symlinking

* Add boilerplate `.gitignore`

* Update package installation in CI

* Fix finding Amber files in test

* Soft import whatever units module is used by the toolkit

* Switch to micromamba for setting up conda environment

Add boilerplate `.gitignore` file

Do not pull from non-standard labels

Install instead of update

Try to figure out why if: {{ false }} still triggers

Syntax?

Tinker

Bring in (full) mamba

Bash thing everywhere

Bring down old toolkit

Do not present un-loadable ff14SB port as available

More pins

* Fix YAML syntax

* Use pip

* More fixes

* No particles
* Fix unit serialization
* Fix Atom.element calls

* Update some tests

* Clean up un-used imports

* Fix more tests

* Fix more tests

* Exclude Python 3.10 on macOS

* Skip ff14SB being treated as a small molecule

* Fix test

* Track duration of longest 20 tests

* Update action versions

* Try to fix exclusions in CI matrix

* Fix pathing in Amber conversion

* Run `pyupgrade --py38-plus`

* Try directly uploading coverage report

* Fix syntax

* Add back some tests

* Debug

* Drop `pytest-xdist` arg

* Fiddle with path

* Just try to get stuff passing

* Try uploading again

* Switch back to codecov

* Simply coverage reporting

* Allow 0 coverage

* Simplify coverage arguments

* Add `__init__.py` in `/tests/` submodule

https://stackoverflow.com/a/60579142

* Add `__init__.py` in `/tests/` submodule

https://stackoverflow.com/a/60579142

* Simplify coverage arguments

* Add back durations argument

* Apply suggestions from code review

* only upload report if it is not scheduled

Co-authored-by: Matthew W. Thompson <[email protected]>

* make sure we don't install the newest toolkit by mistake

* make sure we don't pull in a really old version of the toolkit

* forgot to add a verb there

* Start to make internals compatible with both unit packages

* Try different logic

* Improve logic in test

* Fix some tests

* Fix

* Fix

* Better units logic in tests

* Remove temporary code

* That's too semantic a variable name

Co-authored-by: Matthew W. Thompson <[email protected]>