Fix a bug with parsing ORCA orbital coefficients #1910
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Ensure orbital reordering is handled correctly Fixes https://discuss.avogadro.cc/t/molecular-orbitals-displayed-incorrectly/6675?u=ghutchis As reported by forum user chem.os Signed-off-by: Geoff Hutchison <geoff.hutchison@gmail.com>
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This pull request has been mentioned on Avogadro Discussion. There might be relevant details there: https://discuss.avogadro.cc/t/molecular-orbitals-displayed-incorrectly/6675/4 |
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| getline(in, key); | ||
| key_begin = std::sregex_iterator(key.begin(), key.end(), rx); | ||
| key_end = std::sregex_iterator(); | ||
| auto key_begin = std::sregex_iterator(key.begin(), key.end(), rx); |
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Declaration hides variable Note
| key_begin = std::sregex_iterator(key.begin(), key.end(), rx); | ||
| key_end = std::sregex_iterator(); | ||
| auto key_begin = std::sregex_iterator(key.begin(), key.end(), rx); | ||
| auto key_end = std::sregex_iterator(); |
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Declaration hides variable Note
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Here are the build results |
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I've tested the Windows version, the MOs are displayed correctly now. Thank you! |
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Thanks for reporting the bug! |
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Ensure orbital reordering is handled correctly
Fixes https://discuss.avogadro.cc/t/molecular-orbitals-displayed-incorrectly/6675?u=ghutchis As reported by forum user chem.os
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