Merge pull request #99 from usnistgov/compderivs

Add composition derivatives to teqp interface
usnistgov · Mar 3, 2024 · 50381dd · 50381dd
2 parents d219378 + 48171cc
commit 50381dd
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Showing 10 changed files with 501 additions and 82 deletions.
diff --git a/.github/workflows/build_cibuildwheel.yml b/.github/workflows/build_cibuildwheel.yml
@@ -8,7 +8,7 @@ jobs:
     runs-on: ${{ matrix.os }}
     strategy:
       matrix:
-        os: [ubuntu-20.04, windows-2019, macOS-11]
+        os: [ubuntu-latest, windows-latest, macOS-latest]
 
     steps:
       - uses: actions/checkout@v3
@@ -36,8 +36,9 @@ jobs:
           CIBW_ARCHS: auto64
           CIBW_ARCHS_MACOS: universal2
           CIBW_ENVIRONMENT_MACOS: MACOSX_DEPLOYMENT_TARGET=10.15
+          CIBW_ENVIRONMENT_LINUX: CXXFLAGS='-fconcepts'
           CIBW_BUILD_VERBOSITY_WINDOWS: 2
-          CIBW_SKIP: "*pypy* *pp* *cp36*"
+          CIBW_SKIP: "*pypy* *pp* *cp36* *musl*"
 
       - uses: actions/upload-artifact@v3
         with:

diff --git a/CMakeLists.txt b/CMakeLists.txt
@@ -59,7 +59,7 @@ option (TEQP_COMPLEXSTEP_ENABLED
 
 
 ####  SETUP
-set(CMAKE_CXX_STANDARD 17)
+set(CMAKE_CXX_STANDARD 20)
 
 set(ZIPFN "${CMAKE_CURRENT_SOURCE_DIR}/dev/docker/boost_bcp_docker/boost_teqp.tar.xz")
 set(OUTFN "${CMAKE_CURRENT_SOURCE_DIR}/boost_teqp/boost/version.hpp")
@@ -137,9 +137,11 @@ if (NOT TEQP_NO_TEQPCPP)
 
   if(MSVC)
     target_compile_options(teqpcpp PRIVATE /W4 ) # or add /WX to turn warnings into errors
+        target_compile_options(teqpcpp PUBLIC /wc5054)
   else()
     # Turn on all warnings, and then disable selectively
-    target_compile_options(teqpcpp PRIVATE -Wall -Wextra -Wpedantic       -Wno-deprecated-copy -Wno-language-extension-token) # or add -Werror to turn warnings into errors
+    target_compile_options(teqpcpp PRIVATE -Wall -Wextra -Wpedantic  -Wno-deprecated-copy -Wno-language-extension-token) # or add -Werror to turn warnings into errors
+        target_compile_options(teqpcpp PUBLIC -Wno-deprecated-anon-enum-enum-conversion)
   endif()
 
   if (TEQP_TESTTEQPCPP)

diff --git a/include/teqp/cpp/deriv_adapter.hpp b/include/teqp/cpp/deriv_adapter.hpp
@@ -97,6 +97,28 @@ class DerivativeAdapter : public teqp::cppinterface::AbstractModel{
         return VirialDerivatives<decltype(mp.get_cref()), double, EArrayd>::get_dmBnvirdTm_runtime(Nderiv, NTderiv, mp.get_cref(), T, molefrac);
     };
 
+    // Composition derivatives with temperature and density as the working variables
+    virtual double get_ATrhoXi(const double T, const int NT, const double rhomolar, const int ND, const EArrayd& molefrac, const int i, const int NXi) const override {
+        return TDXDerivatives<decltype(mp.get_cref()), double, EArrayd>::get_ATrhoXi_runtime(mp.get_cref(), T, NT, rhomolar, ND, molefrac, i, NXi);
+    };
+    virtual double get_ATrhoXiXj(const double T, const int NT, const double rhomolar, const int ND, const EArrayd& molefrac, const int i, const int NXi, const int j, const int NXj) const override {
+        return TDXDerivatives<decltype(mp.get_cref()), double, EArrayd>::get_ATrhoXiXj_runtime(mp.get_cref(), T, NT, rhomolar, ND, molefrac, i, NXi, j, NXj);
+    };
+    virtual double get_ATrhoXiXjXk(const double T, const int NT, const double rhomolar, const int ND, const EArrayd& molefrac, const int i, const int NXi, const int j, const int NXj, const int k, const int NXk) const override {
+        return TDXDerivatives<decltype(mp.get_cref()), double, EArrayd>::get_ATrhoXiXjXk_runtime(mp.get_cref(), T, NT, rhomolar, ND, molefrac, i, NXi, j, NXj, k, NXk);
+    };
+
+    // Composition derivatives with tau and delta as the working variables
+    virtual double get_AtaudeltaXi(const double tau, const int NT, const double delta, const int ND, const EArrayd& molefrac, const int i, const int NXi) const override {
+        return TDXDerivatives<decltype(mp.get_cref()), double, EArrayd>::get_AtaudeltaXi_runtime(mp.get_cref(), tau, NT, delta, ND, molefrac, i, NXi);
+    };
+    virtual double get_AtaudeltaXiXj(const double tau, const int NT, const double delta, const int ND, const EArrayd& molefrac, const int i, const int NXi, const int j, const int NXj) const override {
+        return TDXDerivatives<decltype(mp.get_cref()), double, EArrayd>::get_AtaudeltaXiXj_runtime(mp.get_cref(), tau, NT, delta, ND, molefrac, i, NXi, j, NXj);
+    };
+    virtual double get_AtaudeltaXiXjXk(const double tau, const int NT, const double delta, const int ND, const EArrayd& molefrac, const int i, const int NXi, const int j, const int NXj, const int k, const int NXk) const override {
+        return TDXDerivatives<decltype(mp.get_cref()), double, EArrayd>::get_AtaudeltaXiXjXk_runtime(mp.get_cref(), tau, NT, delta, ND, molefrac, i, NXi, j, NXj, k, NXk);
+    };
+
     // Derivatives from isochoric thermodynamics (all have the same signature within each block), and they differ by their output argument
 #define X(f) virtual double f(const double T, const EArrayd& rhovec) const override { return IsochoricDerivatives<decltype(mp.get_cref()), double, EArrayd>::f(mp.get_cref(), T, rhovec); };
     ISOCHORIC_double_args
@@ -115,7 +137,7 @@ class DerivativeAdapter : public teqp::cppinterface::AbstractModel{
     };
 
     virtual EArray33d get_deriv_mat2(const double T, double rho, const EArrayd& z ) const override {
-        return DerivativeHolderSquare<2, AlphaWrapperOption::residual>(mp.get_cref(), T, rho, z).derivs;
+        return DerivativeHolderSquare<2>(mp.get_cref(), T, rho, z).derivs;
     };
 };
 

diff --git a/include/teqp/cpp/teqpcpp.hpp b/include/teqp/cpp/teqpcpp.hpp
@@ -112,6 +112,15 @@ namespace teqp {
             virtual double get_B12vir(const double T, const EArrayd& z) const = 0;
             virtual double get_dmBnvirdTm(const int Nderiv, const int NTderiv, const double T, const EArrayd& z) const = 0;
 
+            // Composition derivatives
+            virtual double get_ATrhoXi(const double T, const int NT, const double rhomolar, int ND, const EArrayd& molefrac, const int i, const int NXi) const = 0;
+            virtual double get_ATrhoXiXj(const double T, const int NT, const double rhomolar, int ND, const EArrayd& molefrac, const int i, const int NXi, const int j, const int NXj) const = 0;
+            virtual double get_ATrhoXiXjXk(const double T, const int NT, const double rhomolar, int ND, const EArrayd& molefrac, const int i, const int NXi, const int j, const int NXj, const int k, const int NXk) const = 0;
+
+            virtual double get_AtaudeltaXi(const double tau, const int Ntau, const double delta, int Ndelta, const EArrayd& molefrac, const int i, const int NXi) const = 0;
+            virtual double get_AtaudeltaXiXj(const double tau, const int Ntau, const double delta, int Ndelta, const EArrayd& molefrac, const int i, const int NXi, const int j, const int NXj) const = 0;
+            virtual double get_AtaudeltaXiXjXk(const double tau, const int Ntau, const double delta, int Ndelta, const EArrayd& molefrac, const int i, const int NXi, const int j, const int NXj, const int k, const int NXk) const = 0;
+
             // Derivatives from isochoric thermodynamics (all have the same signature whithin each block)
             #define X(f) virtual double f(const double T, const EArrayd& rhovec) const = 0;
                 ISOCHORIC_double_args