Added CLI tests for `openff-benchmark optimize` subcommands

openforcefield / openff-benchmark

Comparison benchmarks between public force fields and Open Force Field Initiative force fields

MIT License

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Added CLI tests for `openff-benchmark optimize` subcommands #64

Closed dotsdl closed 3 years ago

dotsdl commented 3 years ago

Description

We finally have a test suite laid out for the openff-benchmark optimize command tree. I have prioritized getting submission, export, and QCEngine-based direct execution test coverage. Additional management subcommands for QCFractal Server usage will have to follow from another PR.

This PR should be merged as soon as possible to unblock #62.

Status

[x] Ready to go

dotsdl commented 3 years ago

Credit to @jthorton and @j-wags for inspiration in usage of QCFractal's own fractal_compute_server fixture and click's CliRunner, respectively!