Code

3.0.2 maintenance#393

Code

Merged

pprcht merged 14 commits intocrest-lab:mastercrest-lab/crest:masterfrom pprcht:3.0.2-maintenancepprcht/crest:3.0.2-maintenanceCopy head branch name to clipboardJan 27, 2025

+469-211

Commits

Commits on Jan 23, 2025

• Internally convert xtb path to absolute path for legacy runtypes and qcg

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Commits on Jan 24, 2025

• add neudecker-group/libpvol to git submodules

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• Replace XHCFF in build system by libpvol

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• libpvol metadata detection

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• Consistently change all old XHCFF statments to the new libpvol

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• Tidy up libpvol printout (in particular for single point evaluation)

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• Update libpvol toml arguments

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• Automatch Lebedev grid size to user input

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Commits on Jan 25, 2025

• Correctly avoid stopping the program when Z-mat crossing has not enough structures

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Commits on Jan 27, 2025

• Update gfnff subproject, temporarily remove libpvol

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• Cleanup pvol

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• Add libpvol correctly

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• Update commit from gfnff subproject

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• Update GitHub workflow build types

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