From 96d9f530afa4b9f13e9be27d472804a3dea7417a Mon Sep 17 00:00:00 2001 From: Geoff Hutchison Date: Wed, 25 Oct 2023 19:09:57 -0400 Subject: [PATCH] Add molden as a possible reader for generic `.out` files See https://discuss.avogadro.cc/t/impossible-to-read-molden-file/4924/ 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 aa1cc67fae..466602ab28 100644 --- a/avogadro/quantumio/genericoutput.cpp +++ b/avogadro/quantumio/genericoutput.cpp @@ -9,6 +9,7 @@ #include #include "gamessus.h" +#include "molden.h" #include "nwchemlog.h" #include "orca.h" @@ -50,6 +51,10 @@ bool GenericOutput::read(std::istream& in, Core::Molecule& molecule) // GAMESS-US .. don't know if we can read Firefly or GAMESS-UK reader = new GAMESSUSOutput; break; + } else if (line.find("[Molden Format]") != std::string::npos) { + // molden with .out extension + reader = new MoldenFile; + break; } else if (line.find("O R C A") != std::string::npos) { // ORCA reader reader = new ORCAOutput;