Fix RelativeFEPSetup bug preventing user from controlling the padding in solvent phase #1053
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ijpulidos
approved these changes
Jun 24, 2022
Co-authored-by: Iván Pulido <ivanpulido@protonmail.com>
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Description
This PR fixes a bug that prevents the user from choosing the padding size (for adding solvent) when the phase is solvent.
Note: I found this when I was trying to write the small molecule repex internal consistency tests.
Motivation and context
Currently the code always uses a 9 angstrom padding whenever the phase is solvent. I removed the code that does this.
How has this been tested?
Added
tests/test_relative_setup.py::test_relative_setup_solvent_paddingChange log