Python DFT (and Unit Test Race Condition) #47
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ryanmrichard
approved these changes
Sep 22, 2025
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🚀 [bumpr] Bumped! |
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Description
Depends on NWChemEx/Chemist#457. With the
xc_functionalenum bindings, it's possible to run DFT calculations from the Python interface. As such, I've added test run for Water PBE/STO-3G.Along the way, I bumped into what looks to be a race condition in the unit test for
grid_from_file. When called by CTest, the unit tests run under MPI with 2 processes. Given that these are on the same machine, the creation and deletion of the temporary files isn't thread-safe. The solution I've gone with is to name the temp files by MPI rank, but I'm willing to change if there is a more preferred solution.