Merge pull request psi4#1037 from loriab/g2gupdate

robertodr · web-flow · commit 2c47e2d7af8b · 2018-06-17T14:31:28.000-04:00
simint and erd
diff --git a/doc/sphinxman/source/build_planning.rst b/doc/sphinxman/source/build_planning.rst
@@ -1323,7 +1323,7 @@ Debugging |PSIfour| has gotten a little confusing now that it's running through
 .. valgrind --suppressions=<file_name>
 .. ```
 .. 
-.. will run valgrind with the suppression file located on disk at "file_name". Lucky for you, Psi4 comes with such a suppression file at [``$top-level-psi4-dir/lib/valgrind-python.supp``](../blob/master/lib/valgrind-python.supp). This should remove all the boost python errors.
+.. will run valgrind with the suppression file located on disk at "file_name". Lucky for you, Psi4 comes with such a suppression file at [``$top-level-psi4-dir/psi4/share/psi4/scripts/valgrind-python.supp``](../blob/master/psi4/share/psi4/scripts/valgrind-python.supp). This should remove all the python errors.
 ..  
 .. The other error, boost overflow error arises from ``src/lib/libmints/sieve.cc`` where the inverse
 .. of the complementary error function is being called.  The internet seems to claim that this is a
diff --git a/external/upstream/dkh/CMakeLists.txt b/external/upstream/dkh/CMakeLists.txt
@@ -29,6 +29,7 @@ if(${ENABLE_dkh})
                        -DENABLE_GENERIC=${ENABLE_GENERIC}
                        -DLIBC_INTERJECT=${LIBC_INTERJECT}
             CMAKE_CACHE_ARGS -DCMAKE_Fortran_FLAGS:STRING=${CMAKE_Fortran_FLAGS}
+                             -DCMAKE_C_FLAGS:STRING=${CMAKE_C_FLAGS}
             INSTALL_COMMAND DESTDIR=${CMAKE_BINARY_DIR}/stage ${CMAKE_MAKE_PROGRAM} install)
 
         set(dkh_DIR ${STAGED_INSTALL_PREFIX}/share/cmake/dkh CACHE PATH "path to internally built dkhConfig.cmake" FORCE)
diff --git a/external/upstream/erd/CMakeLists.txt b/external/upstream/erd/CMakeLists.txt
@@ -29,6 +29,7 @@ if(${ENABLE_erd})
                        -DENABLE_GENERIC=${ENABLE_GENERIC}
                        -DLIBC_INTERJECT=${LIBC_INTERJECT}
             CMAKE_CACHE_ARGS -DCMAKE_Fortran_FLAGS:STRING=${CMAKE_Fortran_FLAGS}
+                             -DCMAKE_C_FLAGS:STRING=${CMAKE_C_FLAGS}
             INSTALL_COMMAND DESTDIR=${CMAKE_BINARY_DIR}/stage ${CMAKE_MAKE_PROGRAM} install)
 
         set(erd_DIR ${STAGED_INSTALL_PREFIX}/share/cmake/erd CACHE PATH "path to internally built erdConfig.cmake" FORCE)
diff --git a/external/upstream/gdma/CMakeLists.txt b/external/upstream/gdma/CMakeLists.txt
@@ -14,7 +14,7 @@ if(${ENABLE_gdma})
         message(STATUS "Suitable gdma could not be located, ${Magenta}Building gdma${ColourReset} instead.")
         ExternalProject_Add(gdma_external
             GIT_REPOSITORY https://github.com/psi4/gdma
-            GIT_TAG v2.2.6
+            GIT_TAG 9d607d7  # v2.2.6-2-g9d607d7
             UPDATE_COMMAND ""
             CMAKE_ARGS -DCMAKE_INSTALL_PREFIX=${CMAKE_INSTALL_PREFIX}
                        -DCMAKE_BUILD_TYPE=${CMAKE_BUILD_TYPE}
@@ -29,6 +29,7 @@ if(${ENABLE_gdma})
                        -DENABLE_GENERIC=${ENABLE_GENERIC}
                        -DLIBC_INTERJECT=${LIBC_INTERJECT}
             CMAKE_CACHE_ARGS -DCMAKE_Fortran_FLAGS:STRING=${CMAKE_Fortran_FLAGS}
+                             -DCMAKE_C_FLAGS:STRING=${CMAKE_C_FLAGS}
             INSTALL_COMMAND DESTDIR=${CMAKE_BINARY_DIR}/stage ${CMAKE_MAKE_PROGRAM} install)
 
         set(gdma_DIR ${STAGED_INSTALL_PREFIX}/share/cmake/gdma CACHE PATH "path to internally built gdmaConfig.cmake" FORCE)
diff --git a/external/upstream/simint/CMakeLists.txt b/external/upstream/simint/CMakeLists.txt
@@ -14,6 +14,13 @@ if(${ENABLE_simint})
 
         include(ExternalProject)
         message(STATUS "Suitable simint could not be located, ${Magenta}Building simint${ColourReset} instead.")
+
+        if (CMAKE_CXX_COMPILER_ID MATCHES Intel)
+            if (NOT (CMAKE_CXX_COMPILER_VERSION VERSION_LESS "18.0.0"))
+                message(FATAL_ERROR "ICPC version 2018 builds an incorrect simint library. Use the conda package or build simint separately with GNU or Intel 2017 compilers.")
+            endif()
+        endif()
+
         ExternalProject_Add(simint_external
             URL http://www.bennyp.org/research/simint/download/simint-v${SIMINT_VER}.tar.bz2
             UPDATE_COMMAND ""
diff --git a/psi4/CMakeLists.txt b/psi4/CMakeLists.txt
@@ -238,13 +238,10 @@ endif()
 
 # <<<  Export Config  >>>
 
-if(NOT (DEFINED ENV{CONDA_BUILD}))
-    # normal plugin use - initialize plugin compilation from the same-computer parent Psi4 compilation
-    configure_file(psi4PluginCache.cmake.in psi4PluginCache.cmake @ONLY)
-    install(FILES ${CMAKE_BINARY_DIR}/psi4PluginCache.cmake
-            DESTINATION ${CMAKECONFIG_INSTALL_DIR})
-endif()
-install(FILES ${PSI4_ROOT}/cmake/psi4OptionsTools.cmake
+configure_file(psi4PluginCache.cmake.in psi4PluginCache.cmake @ONLY)
+
+install(FILES ${CMAKE_BINARY_DIR}/psi4PluginCache.cmake
+              ${PSI4_ROOT}/cmake/psi4OptionsTools.cmake
               ${PSI4_ROOT}/cmake/custom_static_library.cmake
               ${PSI4_ROOT}/cmake/custom_cxxstandard.cmake
         DESTINATION ${CMAKECONFIG_INSTALL_DIR})
diff --git a/psi4/src/psi4/libefp_solver/efp_solver.cc b/psi4/src/psi4/libefp_solver/efp_solver.cc
@@ -81,6 +81,10 @@ int EFP::get_frag_count(void) {
     return n;
 }
 
+void log_cb(const char *msg) {
+    outfile->Printf("LIBEFP: %s\n", msg);
+}
+
 #ifdef USING_libefp
 /*
  * Basic creation of EFP object and options structure
@@ -95,6 +99,8 @@ void EFP::common_init() {
     if ((res = efp_set_opts(efp_, &opts)))
         throw PsiException("EFP::common_init():efp_set_opts() " + std::string(efp_result_to_string(res)), __FILE__,
                            __LINE__);
+
+    efp_set_error_log(log_cb);
 }
 
 /*
diff --git a/psi4/src/psi4/libmints/integral.cc b/psi4/src/psi4/libmints/integral.cc
@@ -279,7 +279,8 @@ TwoBodyAOInt* IntegralFactory::erd_eri(int deriv, bool use_shell_pairs)
 #ifdef USING_simint
     if(deriv == 0 && Process::environment.options.get_str("INTEGRAL_PACKAGE") == "SIMINT")
         return new SimintERI(this, deriv, use_shell_pairs);
-#elif defined USING_erd
+#endif
+#ifdef USING_erd
     if(deriv == 0 && Process::environment.options.get_str("INTEGRAL_PACKAGE") == "ERD")
         return new ERDERI(this, deriv, use_shell_pairs);
 #endif
@@ -291,7 +292,8 @@ TwoBodyAOInt* IntegralFactory::eri(int deriv, bool use_shell_pairs)
 #ifdef USING_simint
     if(deriv == 0 && Process::environment.options.get_str("INTEGRAL_PACKAGE") == "SIMINT")
         return new SimintERI(this, deriv, use_shell_pairs);
-#elif defined USING_erd
+#endif
+#ifdef USING_erd
     if(deriv == 0 && Process::environment.options.get_str("INTEGRAL_PACKAGE") == "ERD")
         return new ERDERI(this, deriv, use_shell_pairs);
 #endif
diff --git a/tests/erd/scf5/input.dat b/tests/erd/scf5/input.dat
@@ -45,57 +45,57 @@ set {
 print_stdout('    -Singlet RHF:') #TEST
 set scf reference rhf
 
-set scf scf_type pk
+set scf_type pk
 E = energy('scf')
 compare_values(Eref_sing_can, E, 6, 'Singlet PK RHF energy') #TEST
 
-set scf scf_type direct
+set scf_type direct
 E = energy('scf')
 compare_values(Eref_sing_can, E, 6, 'Singlet Direct RHF energy') #TEST
 
-set scf scf_type out_of_core
+set scf_type out_of_core
 E = energy('scf')
 compare_values(Eref_sing_can, E, 6, 'Singlet Disk RHF energy') #TEST
 
-set scf scf_type df
+set scf_type df
 E = energy('scf')
 compare_values(Eref_sing_df, E, 6, 'Singlet DF RHF energy') #TEST
 
 print_stdout('    -Singlet UHF:') #TEST
 set scf reference uhf
 
-set scf scf_type pk
+set scf_type pk
 E = energy('scf')
 compare_values(Eref_sing_can, E, 6, 'Singlet PK UHF energy') #TEST
 
-set scf scf_type direct
+set scf_type direct
 E = energy('scf')
 compare_values(Eref_sing_can, E, 6, 'Singlet Direct UHF energy') #TEST
 
-set scf scf_type out_of_core
+set scf_type out_of_core
 E = energy('scf')
 compare_values(Eref_sing_can, E, 6, 'Singlet Disk UHF energy') #TEST
 
-set scf scf_type df
+set scf_type df
 E = energy('scf')
 compare_values(Eref_sing_df, E, 6, 'Singlet DF UHF energy') #TEST
 
 print_stdout('    -Singlet CUHF:') #TEST
 set scf reference cuhf
 
-set scf scf_type pk
+set scf_type pk
 E = energy('scf')
 compare_values(Eref_sing_can, E, 6, 'Singlet PK CUHF energy') #TEST
 
-set scf scf_type direct
+set scf_type direct
 E = energy('scf')
 compare_values(Eref_sing_can, E, 6, 'Singlet Direct CUHF energy') #TEST
 
-set scf scf_type out_of_core
+set scf_type out_of_core
 E = energy('scf')
 compare_values(Eref_sing_can, E, 6, 'Singlet Disk CUHF energy') #TEST
 
-set scf scf_type df
+set scf_type df
 E = energy('scf')
 compare_values(Eref_sing_df, E, 6, 'Singlet DF CUHF energy') #TEST
 
@@ -110,19 +110,19 @@ set {
 print_stdout('    -Triplet UHF:') #TEST
 set scf reference uhf
 
-set scf scf_type pk
+set scf_type pk
 E = energy('scf')
 compare_values(Eref_uhf_can, E, 6, 'Triplet PK UHF energy') #TEST
 
-set scf scf_type direct
+set scf_type direct
 E = energy('scf')
 compare_values(Eref_uhf_can, E, 6, 'Triplet Direct UHF energy') #TEST
 
-set scf scf_type out_of_core
+set scf_type out_of_core
 E = energy('scf')
 compare_values(Eref_uhf_can, E, 6, 'Triplet Disk UHF energy') #TEST
 
-set scf scf_type df
+set scf_type df
 E = energy('scf')
 compare_values(Eref_uhf_df, E, 6, 'Triplet DF UHF energy') #TEST
 
@@ -131,22 +131,22 @@ clean()
 print_stdout('    -Triplet ROHF:') #TEST
 set scf reference rohf
 
-set scf scf_type pk
+set scf_type pk
 E = energy('scf')
 compare_values(Eref_rohf_can, E, 6, 'Triplet PK ROHF energy') #TEST
 clean()
 
-set scf scf_type direct
+set scf_type direct
 E = energy('scf')
 compare_values(Eref_rohf_can, E, 6, 'Triplet Direct ROHF energy') #TEST
 clean()
 
-set scf scf_type out_of_core
+set scf_type out_of_core
 E = energy('scf')
 compare_values(Eref_rohf_can, E, 6, 'Triplet Disk ROHF energy') #TEST
 clean()
 
-set scf scf_type df
+set scf_type df
 E = energy('scf')
 compare_values(Eref_rohf_df, E, 6, 'Triplet DF ROHF energy') #TEST
 
@@ -155,21 +155,21 @@ clean()
 print_stdout('    -Triplet CUHF:') #TEST
 set scf reference cuhf
 
-set scf scf_type pk
+set scf_type pk
 E = energy('scf')
 compare_values(Eref_rohf_can, E, 6, 'Triplet PK CUHF energy') #TEST
 clean()
 
-set scf scf_type direct
+set scf_type direct
 E = energy('scf')
 compare_values(Eref_rohf_can, E, 6, 'Triplet Direct CUHF energy') #TEST
 clean()
 
-set scf scf_type out_of_core
+set scf_type out_of_core
 E = energy('scf')
 compare_values(Eref_rohf_can, E, 6, 'Triplet Disk CUHF energy') #TEST
 clean()
 
-set scf scf_type df
+set scf_type df
 E = energy('scf')
 compare_values(Eref_rohf_df, E, 6, 'Triplet DF CUHF energy') #TEST
diff --git a/tests/scf5/input.dat b/tests/scf5/input.dat
diff --git a/tests/simint/scf5/input.dat b/tests/simint/scf5/input.dat
