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35496e5095
* 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 <mattwthompson@protonmail.com>