Add a generic output reader - use internal, then cclib, then OB

Needs a bit more testing, but works okay for now Signed-off-by: Geoff Hutchison <[email protected]>
OpenChemistry · Sep 14, 2023 · 539a955 · 539a955
1 parent f9013e4
commit 539a955
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Showing 5 changed files with 5 additions and 6 deletions.
diff --git a/avogadro/qtplugins/surfaces/surfaces.cpp b/avogadro/qtplugins/surfaces/surfaces.cpp
@@ -38,6 +38,7 @@ namespace {
 #include <avogadro/quantumio/gamessus.h>
 #include <avogadro/quantumio/gaussiancube.h>
 #include <avogadro/quantumio/gaussianfchk.h>
+#include <avogadro/quantumio/genericoutput.h>
 #include <avogadro/quantumio/molden.h>
 #include <avogadro/quantumio/mopacaux.h>
 #include <avogadro/quantumio/nwchemjson.h>
@@ -89,6 +90,7 @@ Surfaces::Surfaces(QObject* p) : ExtensionPlugin(p), d(new PIMPL())
   Io::FileFormatManager::registerFormat(new QuantumIO::GAMESSUSOutput);
   Io::FileFormatManager::registerFormat(new QuantumIO::GaussianFchk);
   Io::FileFormatManager::registerFormat(new QuantumIO::GaussianCube);
+  Io::FileFormatManager::registerFormat(new QuantumIO::GenericOutput);
   Io::FileFormatManager::registerFormat(new QuantumIO::MoldenFile);
   Io::FileFormatManager::registerFormat(new QuantumIO::MopacAux);
   Io::FileFormatManager::registerFormat(new QuantumIO::NWChemJson);

diff --git a/avogadro/quantumio/CMakeLists.txt b/avogadro/quantumio/CMakeLists.txt
@@ -4,6 +4,7 @@ avogadro_headers(QuantumIO
   gamessus.h
   gaussianfchk.h
   gaussiancube.h
+  genericoutput.h
   molden.h
   mopacaux.h
   nwchemjson.h
@@ -16,6 +17,7 @@ target_sources(QuantumIO PRIVATE
   gamessus.cpp
   gaussianfchk.cpp
   gaussiancube.cpp
+  genericoutput.cpp
   molden.cpp
   mopacaux.cpp
   nwchemjson.cpp

diff --git a/avogadro/quantumio/gamessus.cpp b/avogadro/quantumio/gamessus.cpp
@@ -33,8 +33,6 @@ std::vector<std::string> GAMESSUSOutput::fileExtensions() const
   std::vector<std::string> extensions;
   extensions.emplace_back("gamout");
   extensions.emplace_back("gamess");
-  extensions.emplace_back("log");
-  extensions.emplace_back("out");
   return extensions;
 }
 

diff --git a/avogadro/quantumio/nwchemlog.cpp b/avogadro/quantumio/nwchemlog.cpp
@@ -29,8 +29,6 @@ NWChemLog::~NWChemLog()
 std::vector<std::string> NWChemLog::fileExtensions() const
 {
   std::vector<std::string> extensions;
-  extensions.emplace_back("log");
-  extensions.emplace_back("out");
   extensions.emplace_back("nwchem");
   return extensions;
 }

diff --git a/avogadro/quantumio/orca.cpp b/avogadro/quantumio/orca.cpp
@@ -30,8 +30,7 @@ ORCAOutput::~ORCAOutput() {}
 std::vector<std::string> ORCAOutput::fileExtensions() const
 {
   std::vector<std::string> extensions;
-  extensions.emplace_back("log");
-  extensions.emplace_back("out");
+  extensions.emplace_back("orca");
   return extensions;
 }