Merge pull request #2475 from nwinner/cp2k-1.0

Cp2k 1.0
materialsproject · Mar 28, 2022 · 8650675 · 8650675
2 parents 2e91dbb + ff66690
commit 8650675
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diff --git a/pymatgen/analysis/tests/test_phase_diagram.py b/pymatgen/analysis/tests/test_phase_diagram.py
@@ -682,7 +682,7 @@ def test_formula(self):
             self.assertIn(Element.C, e.composition)
             self.assertIn(Element.P, e.composition)
             self.assertIn(Element.H, e.composition)
-        formed_formula = [e.composition.reduced_formula for e in self.rd.rxn_entries]
+        [e.composition.reduced_formula for e in self.rd.rxn_entries]
         expected_formula = [
             "V0.12707182P0.12707182H0.0441989C0.03314917O0.66850829",
             "V0.125P0.125H0.05C0.0375O0.6625",

diff --git a/pymatgen/io/cp2k/NLCC_POTENTIALS.yaml b/pymatgen/io/cp2k/NLCC_POTENTIALS.yaml