From 11295ba4a35b48443d1ecfb5390c7c929bfc8105 Mon Sep 17 00:00:00 2001 From: benjaminchen22 Date: Mon, 18 Nov 2024 21:32:19 +0800 Subject: [PATCH] moved NUPDOWN from int_keys to float_keys (#4182) --- 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 07bff38a14a..6fa0f690df2 100644 --- a/src/pymatgen/io/vasp/inputs.py +++ b/src/pymatgen/io/vasp/inputs.py @@ -970,6 +970,7 @@ def proc_val(key: str, val: str) -> list | bool | float | int | str: "PARAM1", "PARAM2", "ENCUT", + "NUPDOWN", ) int_keys = ( "NSW", @@ -987,7 +988,6 @@ def proc_val(key: str, val: str) -> list | bool | float | int | str: "LMAXMIX", "NSIM", "NKRED", - "NUPDOWN", "ISPIND", "LDAUTYPE", "IVDW",