fix libxc min (psi4#3103)

* Update codedeps.yaml

* Update CMakeLists.txt

* Update CMakeLists.txt

* fix assert()

codedeps.yaml

@@ -945,7 +945,8 @@ data:
       commit: 6.2.2
     #cmake:
     #  name: Libxc
-    #  constraint: 6.0.0
+    #  constraint: 6.1.0
+    #  constraint_note: "v6.1.0 required for HYB_MGGA_XC_R2SCAN0, etc."
     #  target: Libxc::xc
       components:
         - C

external/upstream/libxc/CMakeLists.txt

@@ -1,4 +1,4 @@
-find_package(Libxc 6.0.0 CONFIG QUIET COMPONENTS C)
+find_package(Libxc 6.1.0 CONFIG QUIET COMPONENTS C)
 
 if(${Libxc_FOUND})
     get_property(_loc TARGET Libxc::xc PROPERTY LOCATION)

psi4/CMakeLists.txt

@@ -223,7 +223,7 @@ else()
     message(STATUS "Disabled BrianQC ${BrianQC_DIR}")
 endif()
 
-find_package(Libxc 6.0.0 CONFIG REQUIRED COMPONENTS C)
+find_package(Libxc 6.1.0 CONFIG REQUIRED COMPONENTS C)
 get_property(_loc TARGET Libxc::xc PROPERTY LOCATION)
 list(APPEND _addons ${_loc})
 message(STATUS "${Cyan}Using Libxc${ColourReset}: ${_loc} (version ${Libxc_VERSION})")

tests/pytests/test_erisieve.py

@@ -234,8 +234,8 @@ def test_schwarz_vs_density_quartets():
 
     # compare iteration counts of runs with computed shell quartet array lengths
     # iteration_+1 is used to account for computed_shells arrays including SAD guess results
-    assert(len(schwarz_computed_shells_expected) == schwarz_wfn.iteration_+1)
-    assert(len(density_computed_shells_expected) == density_wfn.iteration_+1)
+    assert len(schwarz_computed_shells_expected) == schwarz_wfn.iteration_+1
+    assert len(density_computed_shells_expected) == density_wfn.iteration_+1
 
     # actually compare results with expected values
     assert compare(schwarz_computed_shells_expected, schwarz_computed_shells, 'Schwarz Computed Shells Count, Cutoff 1.0e-12')
@@ -294,8 +294,8 @@ def test_rhf_vs_uhf_screening():
 
     # compare iteration counts of runs with computed shell quartet array lengths
     # iteration_+1 is used to account for computed_shells arrays including SAD guess results
-    assert(len(computed_shells_expected) == rhf_wfn.iteration_+1)
-    assert(len(computed_shells_expected) == uhf_wfn.iteration_+1)
+    assert len(computed_shells_expected) == rhf_wfn.iteration_+1
+    assert len(computed_shells_expected) == uhf_wfn.iteration_+1
 
     # actually compare results with expected values
     assert compare(computed_shells_expected, rhf_computed_shells, 'Schwarz Computed Shells Count, Cutoff 1.0e-12')

tests/pytests/test_np_views.py

@@ -73,32 +73,32 @@ def build_copy_mat():
 
 @uusing("memory_profiler")
 def test_build_mat():
-    assert(check_leak(build_mat))
+    assert check_leak(build_mat)
 
 
 @uusing("memory_profiler")
 def test_build_view_mat():
-    assert(check_leak(build_view_mat))
+    assert check_leak(build_view_mat)
 
 
 @uusing("memory_profiler")
 def test_build_viewh_mat():
-    assert(check_leak(build_viewh_mat))
+    assert check_leak(build_viewh_mat)
 
 
 @uusing("memory_profiler")
 def test_build_view_set_mat():
-    assert(check_leak(build_view_set_mat))
+    assert check_leak(build_view_set_mat)
 
 
 @uusing("memory_profiler")
 def test_build_arr_mat():
-    assert(check_leak(build_arr_mat))
+    assert check_leak(build_arr_mat)
 
 
 @uusing("memory_profiler")
 def test_build_copy_mat():
-    assert(check_leak(build_copy_mat))
+    assert check_leak(build_copy_mat)
 
 
 @uusing("memory_profiler")