insert debug tags

Author: DanielYang59

src/pymatgen/analysis/eos.py

@@ -143,6 +143,13 @@ def b0(self) -> float:
     @property
     def b0_GPa(self) -> FloatWithUnit:
         """The bulk modulus in GPa. This assumes the energy and volumes are in eV and Ang^3."""
+        print(f"{self.b0=}")
+        print("unit conversion:", FloatWithUnit(1, "eV ang^-3").to("GPa"))  # DEBUG: scipy const
+        import scipy
+
+        print(f"scipy version: {scipy.__version__}")
+
+        print(f"BLAS implementation: {np.show_config()}")
         return FloatWithUnit(self.b0, "eV ang^-3").to("GPa")
 
     @property

tests/analysis/test_eos.py

@@ -425,6 +425,9 @@ def test_numerical_eoswrapper(self):
     def test_numerical_eos_values(self):
         assert_allclose(self.num_eos_fit.e0, -10.84749, atol=1e-3)
         assert_allclose(self.num_eos_fit.v0, 40.857201, atol=1e-1)
+        print(f"{self.num_eos_fit.b0=}")
+        print(f"{self.num_eos_fit.b0_GPa=}")
+
         assert_allclose(self.num_eos_fit.b0, 0.55, atol=1e-2)
         assert_allclose(self.num_eos_fit.b0_GPa, 89.0370727, atol=1e-1)
         assert_allclose(self.num_eos_fit.b1, 4.344039, atol=1e-2)