From c4fa738d1cf5b23cc315299a49636ee66c995679 Mon Sep 17 00:00:00 2001 From: Geoff Hutchison Date: Mon, 30 Dec 2024 11:52:24 -0500 Subject: [PATCH] Add xtbopt.log files (really XYZ) to the generic reader Signed-off-by: Geoff Hutchison --- avogadro/quantumio/genericoutput.cpp | 5 +++++ 1 file changed, 5 insertions(+) diff --git a/avogadro/quantumio/genericoutput.cpp b/avogadro/quantumio/genericoutput.cpp index 466602ab28..bc37cce360 100644 --- a/avogadro/quantumio/genericoutput.cpp +++ b/avogadro/quantumio/genericoutput.cpp @@ -7,6 +7,7 @@ #include #include +#include #include "gamessus.h" #include "molden.h" @@ -59,6 +60,10 @@ bool GenericOutput::read(std::istream& in, Core::Molecule& molecule) // ORCA reader reader = new ORCAOutput; break; + } else if (line.find("xtb:") != std::string::npos) { + // xtb reader + reader = new Io::XyzFormat; + break; } }