From 16683a4fa52cf6d30ed9b84201f0cf93ffcde33b Mon Sep 17 00:00:00 2001 From: avcopan Date: Thu, 12 Dec 2024 13:23:00 -0600 Subject: [PATCH] Fix: Stop including strained structures by default This is causing no end of headaches for me and leads to many issues. --- automol/reac/_5conv.py | 14 +++++++------- 1 file changed, 7 insertions(+), 7 deletions(-) diff --git a/automol/reac/_5conv.py b/automol/reac/_5conv.py index 0ea14e9b..af174a71 100644 --- a/automol/reac/_5conv.py +++ b/automol/reac/_5conv.py @@ -30,7 +30,7 @@ def from_graphs( stereo: bool = True, struc_typ: str | None = None, enant: bool = True, - strained: bool = True, + strained: bool = False, ) -> tuple[Reaction, ...]: """Get reaction objects from graphs. @@ -58,7 +58,7 @@ def from_amchis( stereo: bool = True, struc_typ: str | None = None, enant: bool = True, - strained: bool = True, + strained: bool = False, ) -> tuple[Reaction, ...]: """Get reaction objects from AMChIs. @@ -86,7 +86,7 @@ def from_inchis( stereo: bool = True, struc_typ: str | None = None, enant: bool = True, - strained: bool = True, + strained: bool = False, ) -> tuple[Reaction, ...]: """Get reaction objects from InChIs. @@ -114,7 +114,7 @@ def from_chis( stereo: bool = True, struc_typ: str | None = None, enant: bool = True, - strained: bool = True, + strained: bool = False, ) -> tuple[Reaction, ...]: """Get reaction objects from ChIs. @@ -142,7 +142,7 @@ def from_smiles( stereo: bool = True, struc_typ: str | None = None, enant: bool = True, - strained: bool = True, + strained: bool = False, ) -> tuple[Reaction, ...]: """Get reaction objects from SMILES. @@ -170,7 +170,7 @@ def from_geometries( stereo: bool = True, struc_typ: str | None = "geom", enant: bool = True, - strained: bool = True, + strained: bool = False, ) -> tuple[Reaction, ...]: """Get reaction objects from geometries. @@ -202,7 +202,7 @@ def from_zmatrices( stereo: bool = True, struc_typ: str | None = "zmat", enant: bool = True, - strained: bool = True, + strained: bool = False, ) -> tuple[Reaction, ...]: """Get reaction objects from z-matrices.