PySCF(-forge) compat check and update unittests

MatthewRHermes · Oct 21, 2024 · c576175 · c576175
1 parent abcf76a
commit c576175
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Showing 3 changed files with 3 additions and 3 deletions.
diff --git a/pyscf_version.txt b/pyscf_version.txt
@@ -1 +1 @@
-git+https://github.com/pyscf/pyscf.git@410d9608a73ad3a507b3008a6f68549288ebfc33
+git+https://github.com/pyscf/pyscf.git@25eaa9572977b903de24d5c11ad345cecd744728
diff --git a/tests/lassi/test_c2h4n4.py b/tests/lassi/test_c2h4n4.py
@@ -186,7 +186,7 @@ def test_lassis_slow (self):
             with self.subTest (opt=opt):
                 lsis = LASSIS (las1).run (opt=opt)
                 self.assertTrue (lsis.converged)
-                self.assertAlmostEqual (lsis.e_roots[0], -295.5210783894406, 7)
+                self.assertAlmostEqual (lsis.e_roots[0], -295.5211528768355, 7)
                 case_lassis_fbf_2_model_state (self, lsis)
                 case_lassis_fbfdm (self, lsis)
         with self.subTest ('as_scanner'):

diff --git a/tests/lassi/test_lassis_targets_slow.py b/tests/lassi/test_lassis_targets_slow.py
@@ -135,7 +135,7 @@ def test_c2h4n4_2frag (self):
             self.assertTrue (lsi.converged)
         # test
         de = 1000 * (e_str - e_equil)
-        self.assertAlmostEqual (de, 191.185141573740, 1)
+        self.assertAlmostEqual (de, 191.06467851275966, 1)
 
     def test_kremer_cr2_model (self):
         xyz='''Cr    -1.320780000000   0.000050000000  -0.000070000000
Original file line number	Diff line number	Diff line change
		@@ -1 +1 @@
		git+https://github.com/pyscf/pyscf.git@410d9608a73ad3a507b3008a6f68549288ebfc33
		git+https://github.com/pyscf/pyscf.git@25eaa9572977b903de24d5c11ad345cecd744728