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pren / poltype

POLTYPE: AMOEBA parametrization tool
https://pren.github.io/poltype
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Find Tinker executables more flexibly #42

Closed mquevill closed 4 years ago

mquevill commented 4 years ago

Mirroring the structure of SanitizeQMMethod, I broke SanitizeMMExecutables into multiple function calls. This will attempt to find Tinker executables with or without the suffix .x and with or without specifying tinkerdir in __init__ or TINKERDIR in your environment. This also ended up combining the two places these were checked (in both __init__() and initialize()).

This would avoid any issues like #25 if the default suffix is ever changed again.

misterbrandonwalker commented 4 years ago

had to add manually because of conflicts, thanks