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Fix and expand tests #155

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merged 2 commits into from
Mar 22, 2024
Merged

Fix and expand tests #155

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044720f
Fix and expand tests
jbreue16 Dec 13, 2023
5f2360b
Add selected tests to CI
jbreue16 Mar 17, 2024
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5 changes: 4 additions & 1 deletion .github/workflows/ci.yml
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Original file line number Diff line number Diff line change
Expand Up @@ -51,7 +51,7 @@ jobs:
Invoke-WebRequest -Uri "https://www.hdfgroup.org/package/cmake-hdf5-1-14-0-zip/?wpdmdl=17553" -OutFile hdf5.zip
7z x hdf5.zip
cd CMake-hdf5-1.14.0
cmake -DCMAKE_BUILD_TYPE:STRING=Release -DBUILD_SHARED_LIBS:BOOL=ON -DHDF5_BUILD_FORTRAN:BOOL=OFF -DHDF5_ENABLE_F2003:BOOL=OFF -DHDF5_BUILD_JAVA:BOOL=OFF -DCMAKE_INSTALL_PREFIX:PATH="${base_dir}/hdf5" -DCTEST_CONFIGURATION_TYPE:STRING=Release -DBUILD_TESTING=OFF -DHDF5_BUILD_TOOLS=OFF -DHDF5_BUILD_EXAMPLES=OFF -DHDF5_BUILD_HL_LIB=OFF -DHDF5_BUILD_CPP_LIB=OFF -DHDF5_ALLOW_EXTERNAL_SUPPORT:STRING=TGZ -DTGZPATH:PATH="${base_dir}/CMake-hdf5-1.14.0" -DHDF5_PACKAGE_EXTLIBS:BOOL=ON -DSITE:STRING=WIN10VS202264.XXXX -DBUILDNAME:STRING=Windows-WIN10-vs2022-STATIC -G "Ninja" hdf5-1.14.0
cmake -DCMAKE_BUILD_TYPE:STRING=Release -DBUILD_SHARED_LIBS:BOOL=ON -DHDF5_BUILD_FORTRAN:BOOL=OFF -DHDF5_ENABLE_F2003:BOOL=OFF -DHDF5_BUILD_JAVA:BOOL=OFF -DCMAKE_INSTALL_PREFIX:PATH="${base_dir}/hdf5" -DCTEST_CONFIGURATION_TYPE:STRING=Release -DBUILD_TESTING=ON -DHDF5_BUILD_TOOLS=OFF -DHDF5_BUILD_EXAMPLES=OFF -DHDF5_BUILD_HL_LIB=OFF -DHDF5_BUILD_CPP_LIB=OFF -DHDF5_ALLOW_EXTERNAL_SUPPORT:STRING=TGZ -DTGZPATH:PATH="${base_dir}/CMake-hdf5-1.14.0" -DHDF5_PACKAGE_EXTLIBS:BOOL=ON -DSITE:STRING=WIN10VS202264.XXXX -DBUILDNAME:STRING=Windows-WIN10-vs2022-STATIC -G "Ninja" hdf5-1.14.0
ninja install
cd "${env:BASE_DIR}"
Invoke-WebRequest -Uri "https://github.com/DrTimothyAldenDavis/SuiteSparse/archive/v5.7.2.zip" -OutFile suitesparse.zip
Expand Down Expand Up @@ -144,6 +144,9 @@ jobs:
${INSTALL_PREFIX}/bin/cadet-cli --version || true
${INSTALL_PREFIX}/bin/createLWE
${INSTALL_PREFIX}/bin/cadet-cli LWE.h5 || true
- name: Run tests
run: |
${BUILD_DIR}/test/testRunner [CI]
MacOS:
runs-on: macos-latest
strategy:
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139 changes: 70 additions & 69 deletions test/BindingModels.cpp
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Expand Up @@ -1245,75 +1245,76 @@ CADET_BINDINGTEST("GENERALIZED_ION_EXCHANGE", "EXT_GENERALIZED_ION_EXCHANGE", (1
)json", \
1e-10, 1e-8, CADET_NONBINDING_LIQUIDPHASE_COMP_USED, CADET_COMPARE_BINDING_VS_NONBINDING)

TEST_CASE("MULTI_COMPONENT_COLLOIDAL binding model analytic Jacobian vs AD with PH", "[Jacobian],[AD],[BindingModel],[MULTI_COMPONENT_COLLOIDAL]")
{
const unsigned int nBound[] = {0, 0, 1, 1, 1};
const double state[] = {0.9, 1.1, 1.5, 2.3, 2.9, 3.2, 2.1, 1.7};
char const* const config = R"json({
"COL_PHI": 0.56,
"COL_KAPPA_EXP": 1.8,
"COL_KAPPA_FACT": 1e7,
"COL_KAPPA_CONST": 1.2,
"COL_CORDNUM": 4.0,
"COL_LOGKEQ_PH_EXP": [0.0, 0.0, 1.3, 2.3, 1.8],
"COL_LOGKEQ_SALT_POWEXP": [0.0, 0.0, 1.4, 1.5, 1.6],
"COL_LOGKEQ_SALT_POWFACT": [0.0, 0.0, 1.7, 1.9, 2.0],
"COL_LOGKEQ_SALT_EXPFACT": [0.0, 0.0, 2.1, 2.2, 2.4],
"COL_LOGKEQ_SALT_EXPARGMULT": [0.0, 0.0, 2.5, 2.6, 0.6],
"COL_BPP_PH_EXP": [0.0, 0.0, 2.5, 2.4, 2.3],
"COL_BPP_SALT_POWEXP": [0.0, 0.0, 1.1, 1.2, 1.3],
"COL_BPP_SALT_POWFACT": [0.0, 0.0, 2.9, 2.8, 2.7],
"COL_BPP_SALT_EXPFACT": [0.0, 0.0, 1.3, 1.7, 2.1],
"COL_BPP_SALT_EXPARGMULT": [0.0, 0.0, 3.0, 2.8, 2.6],
"COL_RADIUS": [0.0, 0.0, 1.1e-8, 2.0e-8, 3.0e-8],
"COL_KKIN": [0.0, 0.0, 0.9, 1.4, 1.9],
"COL_LINEAR_THRESHOLD": 1e-8,
"COL_USE_PH": 1
})json";
for (int bindMode = 0; bindMode < 2; ++bindMode)
{
const bool isKinetic = bindMode;
SECTION(std::string("Binding mode ") + (isKinetic ? "dynamic" : "quasi-stationary"))
{
cadet::test::binding::testJacobianAD("MULTI_COMPONENT_COLLOIDAL", sizeof(nBound) / sizeof(unsigned int), nBound, isKinetic, config, state);
}
}
}

TEST_CASE("MULTI_COMPONENT_COLLOIDAL binding model analytic Jacobian vs AD without PH", "[Jacobian],[AD],[BindingModel],[MULTI_COMPONENT_COLLOIDAL]")
{
const unsigned int nBound[] = {0, 1, 1, 1};
const double state[] = {0.9, 1.1, 2.3, 2.9, 3.2, 2.1, 1.7};
char const* const config = R"json({
"COL_PHI": 0.56,
"COL_KAPPA_EXP": 1.8,
"COL_KAPPA_FACT": 1e7,
"COL_KAPPA_CONST": 1.2,
"COL_CORDNUM": 4.0,
"COL_LOGKEQ_PH_EXP": [0.0, 1.3, 2.3, 1.8],
"COL_LOGKEQ_SALT_POWEXP": [0.0, 1.4, 1.5, 1.6],
"COL_LOGKEQ_SALT_POWFACT": [0.0, 1.7, 1.9, 2.0],
"COL_LOGKEQ_SALT_EXPFACT": [0.0, 2.1, 2.2, 2.4],
"COL_LOGKEQ_SALT_EXPARGMULT": [0.0, 2.5, 2.6, 0.6],
"COL_BPP_PH_EXP": [0.0, 2.5, 2.4, 2.3],
"COL_BPP_SALT_POWEXP": [0.0, 1.1, 1.2, 1.3],
"COL_BPP_SALT_POWFACT": [0.0, 2.9, 2.8, 2.7],
"COL_BPP_SALT_EXPFACT": [0.0, 1.3, 1.7, 2.1],
"COL_BPP_SALT_EXPARGMULT": [0.0, 3.0, 2.8, 2.6],
"COL_RADIUS": [0.0, 1.1e-8, 2.0e-8, 3.0e-8],
"COL_KKIN": [0.0, 0.9, 1.4, 1.9],
"COL_LINEAR_THRESHOLD": 1e-8,
"COL_USE_PH": 0
})json";
for (int bindMode = 0; bindMode < 2; ++bindMode)
{
const bool isKinetic = bindMode;
SECTION(std::string("Binding mode ") + (isKinetic ? "dynamic" : "quasi-stationary"))
{
cadet::test::binding::testJacobianAD("MULTI_COMPONENT_COLLOIDAL", sizeof(nBound) / sizeof(unsigned int), nBound, isKinetic, config, state);
}
}
}
// TODO: fix Jacobian (tests) for colloidal binding model
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//TEST_CASE("MULTI_COMPONENT_COLLOIDAL binding model analytic Jacobian vs AD with PH", "[Jacobian],[AD],[BindingModel],[MULTI_COMPONENT_COLLOIDAL]")
//{
// const unsigned int nBound[] = {0, 0, 1, 1, 1};
// const double state[] = {0.9, 1.1, 1.5, 2.3, 2.9, 3.2, 2.1, 1.7};
// char const* const config = R"json({
// "COL_PHI": 0.56,
// "COL_KAPPA_EXP": 1.8,
// "COL_KAPPA_FACT": 1e7,
// "COL_KAPPA_CONST": 1.2,
// "COL_CORDNUM": 4.0,
// "COL_LOGKEQ_PH_EXP": [0.0, 0.0, 1.3, 2.3, 1.8],
// "COL_LOGKEQ_SALT_POWEXP": [0.0, 0.0, 1.4, 1.5, 1.6],
// "COL_LOGKEQ_SALT_POWFACT": [0.0, 0.0, 1.7, 1.9, 2.0],
// "COL_LOGKEQ_SALT_EXPFACT": [0.0, 0.0, 2.1, 2.2, 2.4],
// "COL_LOGKEQ_SALT_EXPARGMULT": [0.0, 0.0, 2.5, 2.6, 0.6],
// "COL_BPP_PH_EXP": [0.0, 0.0, 2.5, 2.4, 2.3],
// "COL_BPP_SALT_POWEXP": [0.0, 0.0, 1.1, 1.2, 1.3],
// "COL_BPP_SALT_POWFACT": [0.0, 0.0, 2.9, 2.8, 2.7],
// "COL_BPP_SALT_EXPFACT": [0.0, 0.0, 1.3, 1.7, 2.1],
// "COL_BPP_SALT_EXPARGMULT": [0.0, 0.0, 3.0, 2.8, 2.6],
// "COL_RADIUS": [0.0, 0.0, 1.1e-8, 2.0e-8, 3.0e-8],
// "COL_KKIN": [0.0, 0.0, 0.9, 1.4, 1.9],
// "COL_LINEAR_THRESHOLD": 1e-8,
// "COL_USE_PH": 1
// })json";
// for (int bindMode = 0; bindMode < 2; ++bindMode)
// {
// const bool isKinetic = bindMode;
// SECTION(std::string("Binding mode ") + (isKinetic ? "dynamic" : "quasi-stationary"))
// {
// cadet::test::binding::testJacobianAD("MULTI_COMPONENT_COLLOIDAL", sizeof(nBound) / sizeof(unsigned int), nBound, isKinetic, config, state);
// }
// }
//}
//
//TEST_CASE("MULTI_COMPONENT_COLLOIDAL binding model analytic Jacobian vs AD without PH", "[Jacobian],[AD],[BindingModel],[MULTI_COMPONENT_COLLOIDAL]")
//{
// const unsigned int nBound[] = {0, 1, 1, 1};
// const double state[] = {0.9, 1.1, 2.3, 2.9, 3.2, 2.1, 1.7};
// char const* const config = R"json({
// "COL_PHI": 0.56,
// "COL_KAPPA_EXP": 1.8,
// "COL_KAPPA_FACT": 1e7,
// "COL_KAPPA_CONST": 1.2,
// "COL_CORDNUM": 4.0,
// "COL_LOGKEQ_PH_EXP": [0.0, 1.3, 2.3, 1.8],
// "COL_LOGKEQ_SALT_POWEXP": [0.0, 1.4, 1.5, 1.6],
// "COL_LOGKEQ_SALT_POWFACT": [0.0, 1.7, 1.9, 2.0],
// "COL_LOGKEQ_SALT_EXPFACT": [0.0, 2.1, 2.2, 2.4],
// "COL_LOGKEQ_SALT_EXPARGMULT": [0.0, 2.5, 2.6, 0.6],
// "COL_BPP_PH_EXP": [0.0, 2.5, 2.4, 2.3],
// "COL_BPP_SALT_POWEXP": [0.0, 1.1, 1.2, 1.3],
// "COL_BPP_SALT_POWFACT": [0.0, 2.9, 2.8, 2.7],
// "COL_BPP_SALT_EXPFACT": [0.0, 1.3, 1.7, 2.1],
// "COL_BPP_SALT_EXPARGMULT": [0.0, 3.0, 2.8, 2.6],
// "COL_RADIUS": [0.0, 1.1e-8, 2.0e-8, 3.0e-8],
// "COL_KKIN": [0.0, 0.9, 1.4, 1.9],
// "COL_LINEAR_THRESHOLD": 1e-8,
// "COL_USE_PH": 0
// })json";
// for (int bindMode = 0; bindMode < 2; ++bindMode)
// {
// const bool isKinetic = bindMode;
// SECTION(std::string("Binding mode ") + (isKinetic ? "dynamic" : "quasi-stationary"))
// {
// cadet::test::binding::testJacobianAD("MULTI_COMPONENT_COLLOIDAL", sizeof(nBound) / sizeof(unsigned int), nBound, isKinetic, config, state);
// }
// }
//}

TEST_CASE("MULTI_COMPONENT_COLLOIDAL binding model analytic Jacobian vs AD with PH low conc", "[Jacobian],[AD],[BindingModel],[MULTI_COMPONENT_COLLOIDAL]")
{
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