Work in progress to integrate MatterSim model

Signed-off-by: Geoff Hutchison <[email protected]>
ghutchis · Dec 6, 2024 · 2f301c8 · 2f301c8 · github-actions · Dec 6, 2024
1 parent ea0679b
commit 2f301c8
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Showing 3 changed files with 11 additions and 4 deletions.
diff --git a/avogadro/qtplugins/forcefield/forcefield.cpp b/avogadro/qtplugins/forcefield/forcefield.cpp
@@ -492,9 +492,12 @@ void Forcefield::refreshScripts()
   qDeleteAll(m_scripts);
   m_scripts.clear();
 
+  qDebug() << " refresh scripts";
+
   QMultiMap<QString, QString> scriptPaths =
     QtGui::ScriptLoader::scriptList("energy");
   foreach (const QString& filePath, scriptPaths) {
+    qDebug() << "Loading script: " << filePath;
     auto* model = new ScriptEnergy(filePath);
     if (model->isValid())
       m_scripts.push_back(model);

diff --git a/avogadro/qtplugins/forcefield/scriptenergy.cpp b/avogadro/qtplugins/forcefield/scriptenergy.cpp
@@ -122,8 +122,11 @@ Real ScriptEnergy::value(const Eigen::VectorXd& x)
              QString::number(x[i + 1]).toUtf8() + " " +
              QString::number(x[i + 2]).toUtf8() + "\n";
   }
+  qDebug() << " wrote coords ";
   QByteArray result = m_interpreter->asyncWriteAndResponse(input);
 
+  qDebug() << " got result " << result;
+
   // go through lines in result until we see "AvogadroEnergy: "
   QStringList lines = QString(result).remove('\r').split('\n');
   double energy = 0.0;
@@ -260,6 +263,7 @@ void ScriptEnergy::readMetaData()
                     .arg(scriptFilePath())
                << "\n"
                << parseError.errorString();
+    qWarning() << output;
     return;
   }
 
@@ -325,7 +329,7 @@ void ScriptEnergy::readMetaData()
   m_inputFormat = inputFormatTmp;
 
   // check ions, radicals, unit cells
-  /*
+  /* e.g.,
         "unitCell": False,
         "gradients": True,
         "ion": False,

diff --git a/avogadro/qtplugins/forcefield/scriptenergy.h b/avogadro/qtplugins/forcefield/scriptenergy.h
@@ -61,9 +61,9 @@ class ScriptEnergy : public Avogadro::Calc::EnergyCalculator
 
   Core::Molecule::ElementMask elements() const override { return m_elements; }
   bool supportsGradients() const { return m_gradients; }
-  bool supportsIons() const { return m_ions; }
-  bool supportsRadicals() const { return m_radicals; }
-  bool supportsUnitCells() const { return m_unitCells; }
+  bool acceptsIons() const override { return m_ions; }
+  bool acceptsRadicals() const override { return m_radicals; }
+  bool acceptsUnitCell() const override { return m_unitCells; }
 
   // This will check if the molecule is valid for this script
   // and then start the external process