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Fix script energies #1845

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merged 3 commits into from
Dec 20, 2024
Merged

Fix script energies #1845

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ea0679b
Make sure Lennard Jones is always available
ghutchis Dec 6, 2024
2f301c8
Work in progress to integrate MatterSim model
ghutchis Dec 6, 2024
7921a2e
Remove debugging statements for now
ghutchis Dec 19, 2024
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2 changes: 2 additions & 0 deletions avogadro/calc/lennardjones.h
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Original file line number Diff line number Diff line change
Expand Up @@ -35,6 +35,8 @@ class AVOGADROCALC_EXPORT LennardJones : public EnergyCalculator
return "Universal Lennard-Jones potential";
}

bool acceptsIons() const override { return true; }
bool acceptsRadicals() const override { return true; }
bool acceptsUnitCell() const override { return true; }

Core::Molecule::ElementMask elements() const override { return (m_elements); }
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4 changes: 3 additions & 1 deletion avogadro/qtplugins/forcefield/scriptenergy.cpp
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Expand Up @@ -122,7 +122,9 @@
QString::number(x[i + 1]).toUtf8() + " " +
QString::number(x[i + 2]).toUtf8() + "\n";
}
// qDebug() << " wrote coords ";

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QByteArray result = m_interpreter->asyncWriteAndResponse(input);
// qDebug() << " got result " << result;

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// go through lines in result until we see "AvogadroEnergy: "
QStringList lines = QString(result).remove('\r').split('\n');
Expand Down Expand Up @@ -325,7 +327,7 @@
m_inputFormat = inputFormatTmp;

// check ions, radicals, unit cells
/*
/* e.g.,
"unitCell": False,
"gradients": True,
"ion": False,
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6 changes: 3 additions & 3 deletions avogadro/qtplugins/forcefield/scriptenergy.h
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Expand Up @@ -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
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