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Merged
merged 6 commits into from
Jun 28, 2025
Merged

improve cp2kinput #2067

merged 6 commits into from
Jun 28, 2025

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e-kwsm
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@e-kwsm e-kwsm commented Jun 25, 2025

#1701

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@ghutchis ghutchis added the enhancement feature changes / API changes label Jun 25, 2025
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Here are the build results
macOS.dmg
Win64.exe
Artifacts will only be retained for 90 days.

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

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I don't know why there's one build failure - seems to be based on finding Eigen, so I'm going to ignore it for now.

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Just a few minor thoughts to make the toenum method clearer.

@@ -102,6 +102,8 @@ private slots:

void setBasicDefaults();

/// @return valid values for CP2K RUN_TYPE
static QString toenum(CalculateOption option);
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Does this need to be static? You're only using it inside the class, right? I don't think it matters either way.

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The method does no depend on member variables but on private enum, fromCalcEnum, so it can be specified as static.

e-kwsm added 6 commits June 28, 2025 08:16
Signed-off-by: Eisuke Kawashima <e-kwsm@users.noreply.github.com>
Signed-off-by: Eisuke Kawashima <e-kwsm@users.noreply.github.com>
…add disclaimers

Signed-off-by: Eisuke Kawashima <e-kwsm@users.noreply.github.com>
Signed-off-by: Eisuke Kawashima <e-kwsm@users.noreply.github.com>
Signed-off-by: Eisuke Kawashima <e-kwsm@users.noreply.github.com>
feat(cp2kinput): implement Cp2kInputDialog::fromCalcEnum

Signed-off-by: Eisuke Kawashima <e-kwsm@users.noreply.github.com>
@ghutchis ghutchis merged commit 2be70f1 into OpenChemistry:master Jun 28, 2025
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@e-kwsm e-kwsm deleted the cp2kinput branch June 28, 2025 01:41
@e-kwsm e-kwsm mentioned this pull request Jun 28, 2025
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