From 7e2f16c293d4ac4fda08fdaf91851b423c71fc31 Mon Sep 17 00:00:00 2001
From: Aakash Ashok Naik <91958822+naik-aakash@users.noreply.github.com>
Date: Tue, 23 Apr 2024 04:17:29 +0200
Subject: [PATCH] Fix LobsterSet (#3771)

* fix potcar_symbols variable value

* add tests to check potcar PBE_54 consistency

* remove commented code block
---
 pymatgen/io/vasp/sets.py   |  2 +-
 tests/io/vasp/test_sets.py | 13 +++++++++++++
 2 files changed, 14 insertions(+), 1 deletion(-)

diff --git a/pymatgen/io/vasp/sets.py b/pymatgen/io/vasp/sets.py
index 7dd9fd631d3..12e8de59a7e 100644
--- a/pymatgen/io/vasp/sets.py
+++ b/pymatgen/io/vasp/sets.py
@@ -2694,7 +2694,7 @@ def incar_updates(self) -> dict:
         """Get updates to the INCAR config for this calculation type."""
         from pymatgen.io.lobster import Lobsterin
 
-        potcar_symbols = self.poscar.site_symbols
+        potcar_symbols = self.potcar_symbols
 
         # predefined basis! Check if the basis is okay! (charge spilling and bandoverlaps!)
         if self.user_supplied_basis is None and self.address_basis_file is None:
diff --git a/tests/io/vasp/test_sets.py b/tests/io/vasp/test_sets.py
index 5cd23e538a3..3b61d57683d 100644
--- a/tests/io/vasp/test_sets.py
+++ b/tests/io/vasp/test_sets.py
@@ -1893,7 +1893,10 @@ class TestLobsterSet(PymatgenTest):
     def setUp(self):
         self.set = LobsterSet
         file_path = f"{VASP_IN_DIR}/POSCAR"
+        file_path2 = f"{VASP_IN_DIR}/POSCAR.lobster.spin_DOS"
         self.struct = Structure.from_file(file_path)
+        self.struct2 = Structure.from_file(file_path2)
+
         # test for different parameters!
         self.lobsterset1 = self.set(self.struct, isym=-1, ismear=-5)
         self.lobsterset2 = self.set(self.struct, isym=0, ismear=0)
@@ -1923,6 +1926,9 @@ def setUp(self):
         # test W_sw
         self.lobsterset8 = self.set(Structure.from_file(f"{TEST_FILES_DIR}/electronic_structure/cohp/POSCAR.W"))
 
+        # test if potcar selection is consistent with PBE_54
+        self.lobsterset9 = self.set(self.struct2)
+
     def test_incar(self):
         incar1 = self.lobsterset1.incar
         assert "NBANDS" in incar1
@@ -1950,6 +1956,13 @@ def test_kpoints(self):
     def test_potcar(self):
         # PBE_54 is preferred at the moment
         assert self.lobsterset1.user_potcar_functional == "PBE_54"
+        # test if potcars selected are consistent with PBE_54
+        assert self.lobsterset2.potcar.symbols == ["Fe_pv", "P", "O"]
+        # test if error raised contains correct potcar symbol for K element as PBE_54 set
+        with pytest.raises(
+            OSError, match="You do not have the right POTCAR with functional='PBE_54' and symbol='K_sv'"
+        ):
+            _ = self.lobsterset9.potcar.symbols
 
     def test_as_from_dict(self):
         dict_here = self.lobsterset1.as_dict()