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qcscine / qcmaquis

Release-only repository for SCINE QCMaquis, the DMRG software from the Reiher group.
BSD 3-Clause "New" or "Revised" License
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Update shebang line in python script(s) #26

Closed Jellby closed 2 months ago

Jellby commented 2 months ago

At least this one fails on me because I don't have python in my system, but python3.

https://github.com/qcscine/qcmaquis/blob/2c1347d2ff3c780372a435051925912af1b92b9c/dmrg/lib/interfaces/openmolcas/tools/qcm_checkpoint_rename.py#L1

Perhaps the shebang line could be updated to use Python_EXECUTABLE when building/installing? (See e.g. https://gitlab.com/Molcas/OpenMolcas/-/blob/master/Tools/mort/CMakeLists.txt)

kszenes commented 2 months ago

Thank you for pointing this out. I changed the shebang to use python3 in PR #27

weymutht commented 2 months ago

I just merged it into the main branch, so I take the liberty of closing this issue.