Drop the dead bare-Coulomb refusal entry - #141
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Codecov Report✅ All modified and coverable lines are covered by tests. Additional details and impacted files@@ Coverage Diff @@
## main #141 +/- ##
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+ Coverage 83.85% 83.91% +0.05%
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Files 47 47
Lines 3581 3581
Branches 561 561
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+ Hits 3003 3005 +2
+ Misses 450 449 -1
+ Partials 128 127 -1 ☔ View full report in Codecov by Harness. 🚀 New features to boost your workflow:
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The refusal set spelled its bare-Coulomb entry "1/r" while the check compares the upcased header value, so the entry never matched and 1/r pseudopotentials were accepted. That accidental behavior is the correct one: kcp.x and kcw.x both synthesize the local potential for a Coulomb UPF and treat it like a local-only norm-conserving potential. - Remove the entry rather than fix its spelling; the comment now cites the QE sources. - Add a fake bare-Coulomb family fixture and a test pinning acceptance. Co-Authored-By: Claude Fable 5 <noreply@anthropic.com>
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Problem
The norm-conserving header check's refusal set (#128) spelled its bare-Coulomb entry
"1/r"while the check compares the upcased header value — the entry never matched, so1/rpseudopotentials were accepted. On inspection, that accidental behavior is the correct one: both kcp.x (CPV/src/pseudopot_sub.f90synthesizesvloc = -2 zv/rfortcoulombp, identical in the koopmans fork) and kcw.x (sharedupflib/vloc_mod.f90handling) take bare Coulomb potentials and treat them like local-only norm-conserving potentials, so there is nothing to refuse. (Grade: code-read in both QE trees; no live kcp.x run with a Coulomb UPF.)Changes
"1/r"entry instead of fixing its spelling; the comment now states why Coulomb potentials pass and cites the QE sources.Testing
"1/R": under that variant it fails with the refusal message (run both ways).