From d44a1ea5b38424037ad0bf64c2121b144240a665 Mon Sep 17 00:00:00 2001 From: "Andrew S. Rosen" Date: Sat, 19 Jul 2025 21:37:23 -0400 Subject: [PATCH 1/3] Fix `PBE_64` folder Closes #4456. Signed-off-by: Andrew S. Rosen --- src/pymatgen/io/vasp/inputs.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/pymatgen/io/vasp/inputs.py b/src/pymatgen/io/vasp/inputs.py index 93f2e89bf6b..0a066afa7bc 100644 --- a/src/pymatgen/io/vasp/inputs.py +++ b/src/pymatgen/io/vasp/inputs.py @@ -65,7 +65,7 @@ "PBE_52_W_HASH": "POTPAW_PBE_52", "PBE_54": "POT_GGA_PAW_PBE_54", "PBE_54_W_HASH": "POTPAW_PBE_54", - "PBE_64": "POT_PAW_PBE_64", + "PBE_64": "POT_GGA_PAW_PBE_64", "LDA": "POT_LDA_PAW", "LDA_52": "POT_LDA_PAW_52", "LDA_52_W_HASH": "POTPAW_LDA_52", From b6a1772abade972d40daa7f2685e721630e60eb0 Mon Sep 17 00:00:00 2001 From: "Andrew S. Rosen" Date: Sat, 19 Jul 2025 21:46:56 -0400 Subject: [PATCH 2/3] Rename --- .../POTCAR.Fe_pv.gz | Bin .../POTCAR.O.gz | Bin .../POTCAR.P.gz | Bin 3 files changed, 0 insertions(+), 0 deletions(-) rename tests/files/io/vasp/inputs/fake_potcars/{POT_PAW_PBE_64 => POT_GGA_PAW_PBE_64}/POTCAR.Fe_pv.gz (100%) rename tests/files/io/vasp/inputs/fake_potcars/{POT_PAW_PBE_64 => POT_GGA_PAW_PBE_64}/POTCAR.O.gz (100%) rename tests/files/io/vasp/inputs/fake_potcars/{POT_PAW_PBE_64 => POT_GGA_PAW_PBE_64}/POTCAR.P.gz (100%) diff --git a/tests/files/io/vasp/inputs/fake_potcars/POT_PAW_PBE_64/POTCAR.Fe_pv.gz b/tests/files/io/vasp/inputs/fake_potcars/POT_GGA_PAW_PBE_64/POTCAR.Fe_pv.gz similarity index 100% rename from tests/files/io/vasp/inputs/fake_potcars/POT_PAW_PBE_64/POTCAR.Fe_pv.gz rename to tests/files/io/vasp/inputs/fake_potcars/POT_GGA_PAW_PBE_64/POTCAR.Fe_pv.gz diff --git a/tests/files/io/vasp/inputs/fake_potcars/POT_PAW_PBE_64/POTCAR.O.gz b/tests/files/io/vasp/inputs/fake_potcars/POT_GGA_PAW_PBE_64/POTCAR.O.gz similarity index 100% rename from tests/files/io/vasp/inputs/fake_potcars/POT_PAW_PBE_64/POTCAR.O.gz rename to tests/files/io/vasp/inputs/fake_potcars/POT_GGA_PAW_PBE_64/POTCAR.O.gz diff --git a/tests/files/io/vasp/inputs/fake_potcars/POT_PAW_PBE_64/POTCAR.P.gz b/tests/files/io/vasp/inputs/fake_potcars/POT_GGA_PAW_PBE_64/POTCAR.P.gz similarity index 100% rename from tests/files/io/vasp/inputs/fake_potcars/POT_PAW_PBE_64/POTCAR.P.gz rename to tests/files/io/vasp/inputs/fake_potcars/POT_GGA_PAW_PBE_64/POTCAR.P.gz From 8ddffc2770982f8d68c1b4678aa6b2b3a069ac63 Mon Sep 17 00:00:00 2001 From: "Andrew S. Rosen" Date: Sat, 19 Jul 2025 22:43:48 -0400 Subject: [PATCH 3/3] Update naming --- tests/io/vasp/test_inputs.py | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/tests/io/vasp/test_inputs.py b/tests/io/vasp/test_inputs.py index def3273e3f2..39459391558 100644 --- a/tests/io/vasp/test_inputs.py +++ b/tests/io/vasp/test_inputs.py @@ -1491,9 +1491,9 @@ def assert_config_equal(actual_config, expected_config) -> None: ], ) - # Test POT_PAW_PBE_64 PSPs + # Test POT_GGA_PAW_PBE_64 PSPs assert_config_equal( - PotcarSingle.from_file(f"{FAKE_POTCAR_DIR}/POT_PAW_PBE_64/POTCAR.O.gz").electron_configuration, + PotcarSingle.from_file(f"{FAKE_POTCAR_DIR}/POT_GGA_PAW_PBE_64/POTCAR.O.gz").electron_configuration, [ (2, "s", 2.0), (2, "p", 4.0), @@ -1501,7 +1501,7 @@ def assert_config_equal(actual_config, expected_config) -> None: ) assert_config_equal( - PotcarSingle.from_file(f"{FAKE_POTCAR_DIR}/POT_PAW_PBE_64/POTCAR.Fe_pv.gz").electron_configuration, + PotcarSingle.from_file(f"{FAKE_POTCAR_DIR}/POT_GGA_PAW_PBE_64/POTCAR.Fe_pv.gz").electron_configuration, [ (3, "p", 6.0), (3, "d", 7.0),