Fix CI, update QCEl 0.29, QCEn 0.31, and Einsums 0.6.1 (psi4#3262)

* Update CMakeLists.txt

* Update CMakeLists.txt

* Update CMakeLists.txt

* Update CMakeLists.txt

* Update codedeps.yaml

* Update CMakeLists.txt

* Update ecosystem.yml

* Update test_input.py

* Update test_input.py

* Update ecosystem.yml

Author: loriab

.github/workflows/ecosystem.yml

@@ -165,6 +165,7 @@ jobs:
           :
           # not for py312
           sed -i "s;- cppe;#- cppe;g" env_p4build.yaml
+          sed -i "s;- qcfractal;- qcfractal>=0.59;g" env_p4build.yaml
         fi
         if [[ "${{ runner.os }}" == "macOS" && "${{ matrix.cfg.label }}" == "Conda Clang (M-Intel)" ]]; then
           :

codedeps.yaml

@@ -1134,7 +1134,8 @@ data:
     conda:
       channel: conda-forge
       name: i-pi
-      constraint: null
+      constraint: "==3.1.0"
+      constraint_note: "Higher requires ASE be installed."
       cmake: null
       cmake_note: "Primarily OTF runtime detected."
 

external/upstream/einsums/CMakeLists.txt

@@ -1,5 +1,5 @@
 if(${ENABLE_Einsums})
-    find_package(Einsums 0.5 CONFIG)
+    find_package(Einsums 0.6 CONFIG)
 
     if(TARGET Einsums::einsums)
         get_property(_loc TARGET Einsums::einsums PROPERTY LOCATION)
@@ -32,7 +32,7 @@ if(${ENABLE_Einsums})
         ExternalProject_Add(einsums_external
             DEPENDS lapack_external
                     hdf5_external
-            URL https://github.com/Einsums/Einsums/archive/v0.5.tar.gz
+            URL https://github.com/Einsums/Einsums/archive/v0.6.1.tar.gz
             UPDATE_COMMAND ""
             CMAKE_ARGS -DCMAKE_INSTALL_PREFIX=${STAGED_INSTALL_PREFIX}
                        -DCMAKE_BUILD_TYPE=${CMAKE_BUILD_TYPE}

external/upstream/qcelemental/CMakeLists.txt

@@ -27,7 +27,7 @@ else()
 
     ExternalProject_Add(qcelemental_external
         BUILD_ALWAYS 1
-        URL https://github.com/MolSSI/QCElemental/archive/v0.28.0.tar.gz
+        URL https://github.com/MolSSI/QCElemental/archive/v0.29.0.tar.gz
         DOWNLOAD_NO_EXTRACT 1
         CONFIGURE_COMMAND ""
         UPDATE_COMMAND ""

external/upstream/qcengine/CMakeLists.txt

@@ -38,7 +38,7 @@ else()
     ExternalProject_Add(qcengine_external
         DEPENDS qcelemental_external
         BUILD_ALWAYS 1
-        URL https://github.com/MolSSI/QCEngine/archive/v0.30.0.tar.gz
+        URL https://github.com/MolSSI/QCEngine/archive/v0.31.0.tar.gz
         DOWNLOAD_NO_EXTRACT 1
         CONFIGURE_COMMAND ""
         UPDATE_COMMAND ""

psi4/CMakeLists.txt

@@ -135,7 +135,7 @@ else()
 endif()
 
 if(${ENABLE_Einsums})
-    find_package(Einsums 0.5 CONFIG REQUIRED)
+    find_package(Einsums 0.6 CONFIG REQUIRED)
     get_property(_loc TARGET Einsums::einsums PROPERTY LOCATION)
     list(APPEND _addons ${_loc})
     message(STATUS "${Cyan}Using Einsums${ColourReset}: ${_loc} (version ${Einsums_VERSION})")
@@ -265,6 +265,7 @@ if(MSVC)
       _CRT_NONSTDC_NO_DEPRECATE
       _CRT_NONSTDC_NO_WARNINGS
       _CRT_SECURE_NO_WARNINGS
+      _ALLOW_COMPILER_AND_STL_VERSION_MISMATCH
       )
     # Set the exception handling model
     add_compile_options("/EHsc")

tests/cbs-xtpl-wrapper/test_input.py

@@ -4,7 +4,7 @@
 @ctest_labeler("cbs")
 @pytest.mark.parametrize("distributed", [
     pytest.param(False, id="internal"),
-    pytest.param(True,  id="snowflake", marks=using("qcfractal_next")),
+    pytest.param(True,  id="snowflake", marks=[*using("qcfractal_next"), pytest.mark.medlong]),
 ])
 def test_cbs_xtpl_wrapper(distributed):
     setenv = ["_PSI4_USE_QCF"] if distributed else None

tests/nbody-multi-level/test_input.py

@@ -4,7 +4,7 @@
 @ctest_labeler("nbody;extern")
 @pytest.mark.parametrize("distributed", [
     pytest.param(False, id="internal"),
-    pytest.param(True,  id="snowflake", marks=using("qcfractal_next")),
+    pytest.param(True,  id="snowflake", marks=[*using("qcfractal_next"), pytest.mark.medlong]),
 ])
 def test_nbody_multi_level(distributed):
     setenv = ["_PSI4_USE_QCF"] if distributed else None