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Add QMCPACK prefix to ERROR and WARNING #5191

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merged 4 commits into from
Sep 28, 2024
Merged

Add QMCPACK prefix to ERROR and WARNING #5191

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0757361
Correct rebind in SYCL allocators.
ye-luo Sep 27, 2024
9786c98
Add QMCPACK prefix to ERROR and WARNING
ye-luo Sep 27, 2024
ef1c214
Make MP to pass on Aurora.
ye-luo Sep 27, 2024
4416ce0
Fix clang warning about 'else' SOECPotential
ye-luo Sep 27, 2024
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4 changes: 2 additions & 2 deletions CMake/macros.cmake
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Original file line number Diff line number Diff line change
Expand Up @@ -147,7 +147,7 @@ function(
set_tests_properties(
${TESTNAME}
PROPERTIES FAIL_REGULAR_EXPRESSION
"ERROR"
"QMCPACK ERROR"
PASS_REGULAR_EXPRESSION
"QMCPACK execution completed successfully"
PROCESSORS
Expand All @@ -166,7 +166,7 @@ function(
set_tests_properties(
${TESTNAME}
PROPERTIES FAIL_REGULAR_EXPRESSION
"ERROR"
"QMCPACK ERROR"
PASS_REGULAR_EXPRESSION
"QMCPACK execution completed successfully"
PROCESSORS
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4 changes: 2 additions & 2 deletions src/Platforms/Host/OutputManager.h
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Expand Up @@ -64,9 +64,9 @@ inline std::ostream& app_summary() { return infoSummary.getStream(); }

inline std::ostream& app_log() { return infoLog.getStream(); }

inline std::ostream& app_error() { return infoError.getStream() << "ERROR "; }
inline std::ostream& app_error() { return infoError.getStream() << "QMCPACK ERROR "; }

inline std::ostream& app_warning() { return infoLog.getStream() << "WARNING "; }
inline std::ostream& app_warning() { return infoLog.getStream() << "QMCPACK WARNING "; }

inline std::ostream& app_debug_stream() { return infoDebug.getStream(); }

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6 changes: 3 additions & 3 deletions src/Platforms/SYCL/SYCLallocator.hpp
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Expand Up @@ -58,7 +58,7 @@ struct SYCLSharedAllocator
template<class U>
struct rebind
{
typedef SYCLSharedAllocator<U> other;
typedef SYCLSharedAllocator<U, ALIGN> other;
};

T* allocate(std::size_t n)
Expand Down Expand Up @@ -112,7 +112,7 @@ class SYCLAllocator
template<class U>
struct rebind
{
typedef SYCLAllocator<U> other;
typedef SYCLAllocator<U, ALIGN> other;
};

T* allocate(std::size_t n)
Expand Down Expand Up @@ -228,7 +228,7 @@ struct SYCLHostAllocator
template<class U>
struct rebind
{
typedef SYCLHostAllocator<U> other;
typedef SYCLHostAllocator<U, ALIGN> other;
};

T* allocate(std::size_t n) { return sycl::aligned_alloc_host<T>(ALIGN, n, getSYCLDefaultDeviceDefaultQueue()); }
Expand Down
8 changes: 5 additions & 3 deletions src/QMCHamiltonians/SOECPotential.cpp
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Expand Up @@ -128,13 +128,15 @@
const auto& displ = ble.getDisplRow(jel);
for (int iat = 0; iat < num_ions_; iat++)
if (pp_[iat] != nullptr && dist[iat] < pp_[iat]->getRmax())
{
if (use_exact_spin_)
value_ += pp_[iat]->evaluateValueAndDerivativesExactSpinIntegration(P, iat, psi_, jel, dist[iat], -displ[iat], optvars, dlogpsi,
dhpsioverpsi);
value_ += pp_[iat]->evaluateValueAndDerivativesExactSpinIntegration(P, iat, psi_, jel, dist[iat], -displ[iat],

Check warning on line 133 in src/QMCHamiltonians/SOECPotential.cpp

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src/QMCHamiltonians/SOECPotential.cpp#L133 

Added line #L133 was not covered by tests
optvars, dlogpsi, dhpsioverpsi);

else
value_ += pp_[iat]->evaluateValueAndDerivatives(P, iat, psi_, jel, dist[iat], -displ[iat], optvars, dlogpsi,
dhpsioverpsi);
dhpsioverpsi);
}
}
return value_;
}
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6 changes: 3 additions & 3 deletions src/Utilities/tests/test_output_manager.cpp
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Expand Up @@ -74,7 +74,7 @@ TEST_CASE("OutputManager output", "[utilities]")
REQUIRE(summary_out.str() == "test1");
REQUIRE(app_out.str() == "");
REQUIRE(debug_out.str() == "");
REQUIRE(err_out.str() == "ERROR test4");
REQUIRE(err_out.str() == "QMCPACK ERROR test4");

reset_string_output();

Expand All @@ -88,7 +88,7 @@ TEST_CASE("OutputManager output", "[utilities]")
REQUIRE(summary_out.str() == "test5");
REQUIRE(app_out.str() == "test6");
REQUIRE(debug_out.str() == "");
REQUIRE(err_out.str() == "ERROR test8");
REQUIRE(err_out.str() == "QMCPACK ERROR test8");

reset_string_output();

Expand All @@ -102,7 +102,7 @@ TEST_CASE("OutputManager output", "[utilities]")
REQUIRE(summary_out.str() == "test9");
REQUIRE(app_out.str() == "testA");
REQUIRE(debug_out.str() == "testB");
REQUIRE(err_out.str() == "ERROR testC");
REQUIRE(err_out.str() == "QMCPACK ERROR testC");
}

TEST_CASE("OutputManager pause", "[utilities]")
Expand Down
6 changes: 3 additions & 3 deletions tests/solids/diamondC_2x1x1_pp/CMakeLists.txt
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Expand Up @@ -409,7 +409,7 @@ if(QMC_MIXED_PRECISION)
list(APPEND DET_DIAMOND2_EXCITED_SCALARS "kinetic" "19.80808002 0.00006011")
list(APPEND DET_DIAMOND2_EXCITED_SCALARS "potential" "-40.71000239 0.00004784")
list(APPEND DET_DIAMOND2_EXCITED_SCALARS "eeenergy" "-4.88667164 0.00001946")
list(APPEND DET_DIAMOND2_EXCITED_SCALARS "ionion" "-25.55133347 0.00000135")
list(APPEND DET_DIAMOND2_EXCITED_SCALARS "ionion" "-25.55133347 0.0000015")
list(APPEND DET_DIAMOND2_EXCITED_SCALARS "localecp" "-12.28328453 0.00004867")
list(APPEND DET_DIAMOND2_EXCITED_SCALARS "nonlocalecp" "2.01130431 0.00000802")
list(APPEND DET_DIAMOND2_EXCITED_SCALARS "samples" "9.00000000 0.0")
Expand Down Expand Up @@ -580,7 +580,7 @@ if(QMC_MIXED_PRECISION)
list(APPEND DET_DIAMOND2_DMC_EXCITED_SCALARS "kinetic" "24.78874085 0.00002343")
list(APPEND DET_DIAMOND2_DMC_EXCITED_SCALARS "potential" "-44.85577373 0.00001142")
list(APPEND DET_DIAMOND2_DMC_EXCITED_SCALARS "eeenergy" "-5.88258752 0.00000163")
list(APPEND DET_DIAMOND2_DMC_EXCITED_SCALARS "ionion" "-25.55133347 0.00000135")
list(APPEND DET_DIAMOND2_DMC_EXCITED_SCALARS "ionion" "-25.55133347 0.0000015")
list(APPEND DET_DIAMOND2_DMC_EXCITED_SCALARS "localecp" "-16.39536396 0.00001074")
list(APPEND DET_DIAMOND2_DMC_EXCITED_SCALARS "nonlocalecp" "2.97349421 0.00001354")
list(APPEND DET_DIAMOND2_DMC_EXCITED_SCALARS "samples" "9.00000000 0.0")
Expand Down Expand Up @@ -1447,7 +1447,7 @@ if(QMC_MIXED_PRECISION)
list(APPEND DET_DIAMOND2_DMC_BATCH_EXCITED_SCALARS "kinetic" "17.47460491 0.00002343")
list(APPEND DET_DIAMOND2_DMC_BATCH_EXCITED_SCALARS "potential" "-38.41708469 0.00001142")
list(APPEND DET_DIAMOND2_DMC_BATCH_EXCITED_SCALARS "eeenergy" "-5.71281757 0.00000163")
list(APPEND DET_DIAMOND2_DMC_BATCH_EXCITED_SCALARS "ionion" "-25.55133347 0.00000135")
list(APPEND DET_DIAMOND2_DMC_BATCH_EXCITED_SCALARS "ionion" "-25.55133347 0.0000015")
list(APPEND DET_DIAMOND2_DMC_BATCH_EXCITED_SCALARS "localecp" "-8.33525669 0.00001074")
list(APPEND DET_DIAMOND2_DMC_BATCH_EXCITED_SCALARS "nonlocalecp" "1.18232314 0.00001354")
endif()
Expand Down
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