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Reading Gaussian fchk vibrations when present #1380

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merged 3 commits into from
Oct 19, 2023

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@ghutchis ghutchis added the enhancement feature changes / API changes label Oct 18, 2023
Signed-off-by: Geoff Hutchison <[email protected]>
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Here are the build results
Avogadro2.AppImage
macOS.dmg
Win64.exe
Artifacts will only be retained for 90 days.

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Here are the build results
Avogadro2.AppImage
macOS.dmg
Win64.exe
Artifacts will only be retained for 90 days.

avogadro/quantumio/gaussianfchk.cpp Dismissed Show dismissed Hide dismissed
avogadro/quantumio/gaussianfchk.cpp Dismissed Show dismissed Hide dismissed
avogadro/quantumio/gaussianfchk.cpp Dismissed Show dismissed Hide dismissed
@@ -104,13 +116,11 @@
m_electronsBeta = Core::lexicalCast<int>(list[1]);
} else if (key == "Number of basis functions" && list.size() > 1) {
m_numBasisFunctions = Core::lexicalCast<int>(list[1]);
cout << "Number of basis functions = " << m_numBasisFunctions << endl;
// cout << "Number of basis functions = " << m_numBasisFunctions << endl;

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@ghutchis ghutchis merged commit 62eecfc into OpenChemistry:master Oct 19, 2023
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@ghutchis ghutchis deleted the reading-fchk-vibrations branch October 19, 2023 02:09
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Here are the build results
Avogadro2.AppImage
macOS.dmg
Win64.exe
Artifacts will only be retained for 90 days.

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