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Workaround bug in external interface #406

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Merged
Krzmbrzl merged 2 commits into from
Oct 14, 2025
Merged

Workaround bug in external interface #406

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f139088
Add workaround to external_interface
Krzmbrzl Oct 13, 2025
1205f63
Run external interface examples as tests
Krzmbrzl Oct 13, 2025
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7 changes: 7 additions & 0 deletions utilities/external-interface/CMakeLists.txt
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Original file line number Diff line number Diff line change
Expand Up @@ -20,3 +20,10 @@ target_link_libraries(external_interface
)

target_set_warning_flags(external_interface)

foreach(DRIVER IN ITEMS "ccsd" "nevpt2")
add_test(
NAME "sequant/external_interface/${DRIVER}"
COMMAND external_interface --driver "${CMAKE_CURRENT_LIST_DIR}/examples/${DRIVER}.json"
)
endforeach()
11 changes: 9 additions & 2 deletions utilities/external-interface/external_interface.cpp
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Expand Up @@ -422,8 +422,15 @@ void generalSetup() {

int main(int argc, char **argv) {
set_locale();
set_default_context({.index_space_registry = IndexSpaceRegistry(),
.vacuum = Vacuum::SingleProduct});
Context ctx({.index_space_registry = IndexSpaceRegistry(),
.vacuum = Vacuum::SingleProduct});
// TODO: This only hides a bug/issue in the processing code where SeQuant
// assumes that it is okay to freely rename external indices while
// canonicalizing an expression. However, this breaks down as soon as those
// indices are tracked externally (e.g. ResultExpr) as those won't get updated
// to use the new names.
ctx.set(CanonicalizeOptions{.method = CanonicalizationMethod::Complete});
set_default_context(ctx);
generalSetup();

CLI::App app(
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