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pren / poltype

POLTYPE: AMOEBA parametrization tool
https://pren.github.io/poltype
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Conflicting flags with use_gausgeomoptonly #74

Closed mquevill closed 3 years ago

mquevill commented 3 years ago

Setting use_gausgeomoptonly also sets the other use_gaus-type flags. However, there are two places where it sets different flags, but they seem to be conflicting. Why is this the case?

https://github.com/pren/poltype/blob/d80e40143542fef049ce143288616f05d28e0c7c/PoltypeModules/poltype.py#L1151-L1152

https://github.com/pren/poltype/blob/d80e40143542fef049ce143288616f05d28e0c7c/PoltypeModules/poltype.py#L1166-L1168

misterbrandonwalker commented 3 years ago

Dont worry about it, this is intended to mean use gaussian for geometry optimization and psi4 for torsion optimization. The behaviour works as expected. I have not gotten around to adding docs as this is not really important at the moment.

On Tue, Jan 5, 2021 at 1:29 PM Michael Quevillon notifications@github.com wrote:

Setting use_gausgeomoptonly also sets the other use_gaus-type flags. However, there are two places where it sets different flags, but they seem to be conflicting. Why is this the case?

https://github.com/pren/poltype/blob/d80e40143542fef049ce143288616f05d28e0c7c/PoltypeModules/poltype.py#L1151-L1152

https://github.com/pren/poltype/blob/d80e40143542fef049ce143288616f05d28e0c7c/PoltypeModules/poltype.py#L1166-L1168

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misterbrandonwalker commented 3 years ago

I should specify, gaussian for the very first geometry optimization and psi4 for torsion geometry optimization.

On Tue, Jan 5, 2021 at 1:40 PM Brandon D Walker bdw2292@utexas.edu wrote:

Dont worry about it, this is intended to mean use gaussian for geometry optimization and psi4 for torsion optimization. The behaviour works as expected. I have not gotten around to adding docs as this is not really important at the moment.

On Tue, Jan 5, 2021 at 1:29 PM Michael Quevillon notifications@github.com wrote:

Setting use_gausgeomoptonly also sets the other use_gaus-type flags. However, there are two places where it sets different flags, but they seem to be conflicting. Why is this the case?

https://github.com/pren/poltype/blob/d80e40143542fef049ce143288616f05d28e0c7c/PoltypeModules/poltype.py#L1151-L1152

https://github.com/pren/poltype/blob/d80e40143542fef049ce143288616f05d28e0c7c/PoltypeModules/poltype.py#L1166-L1168

— You are receiving this because you are subscribed to this thread. Reply to this email directly, view it on GitHub https://github.com/pren/poltype/issues/74, or unsubscribe https://github.com/notifications/unsubscribe-auth/AKNB26PGSGJVVGFD6S7KTSTSYNSCTANCNFSM4VWC4ICQ .