I found a couple more pressure issues -- 1. Pressure not properly passed to msgpack: https://github.com/openforcefield/tyff/blob/08ad2672faa70720cb0c063df7a6c30bd262454e/tyff/compute/_produce.py#L141 This doesn't actually pass the pressure, just the unit itself. Same error in _equilibrate.py . 2. Jacobian computation still assumes atmosphere: https://github.com/openforcefield/tyff/blob/08ad2672faa70720cb0c063df7a6c30bd262454e/tyff/compute/_jacobian.py#L144 (and there's a comment earlier that also assumes it's in atmosphere: https://github.com/openforcefield/tyff/blob/08ad2672faa70720cb0c063df7a6c30bd262454e/tyff/compute/_jacobian.py#L81
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