From ea3feffbb0e882d562188c87b0f15140d2783d4b Mon Sep 17 00:00:00 2001
From: Janosh Riebesell <janosh.riebesell@gmail.com>
Date: Tue, 6 Aug 2024 16:26:31 -0400
Subject: [PATCH 1/3] add back symprec kwarg to MP and MatPES set generators

---
 src/atomate2/vasp/sets/matpes.py |  6 ++++++
 src/atomate2/vasp/sets/mp.py     | 12 ++++++++++++
 2 files changed, 18 insertions(+)

diff --git a/src/atomate2/vasp/sets/matpes.py b/src/atomate2/vasp/sets/matpes.py
index f92c245b60..8886bfb479 100644
--- a/src/atomate2/vasp/sets/matpes.py
+++ b/src/atomate2/vasp/sets/matpes.py
@@ -24,9 +24,12 @@ class MatPesGGAStaticSetGenerator(MatPESStaticSet):
     xc_functional: Literal["R2SCAN", "PBE", "PBE+U"] = "PBE"
     auto_ismear: bool = False
     auto_kspacing: bool = False
+    symprec: float | None = None
 
     def __post_init__(self) -> None:
         """Raise deprecation warning and validate."""
+        if self.symprec is not None:
+            self.sym_prec = self.symprec
         super().__post_init__()
 
 
@@ -42,9 +45,12 @@ class MatPesMetaGGAStaticSetGenerator(MatPESStaticSet):
     xc_functional: Literal["R2SCAN", "PBE", "PBE+U"] = "R2SCAN"
     auto_ismear: bool = False
     auto_kspacing: bool = False
+    symprec: float | None = None
 
     def __post_init__(self) -> None:
         """Raise deprecation warning and validate."""
+        if self.symprec is not None:
+            self.sym_prec = self.symprec
         super().__post_init__()
 
     @property
diff --git a/src/atomate2/vasp/sets/mp.py b/src/atomate2/vasp/sets/mp.py
index 954cb35fbb..0627834a1f 100644
--- a/src/atomate2/vasp/sets/mp.py
+++ b/src/atomate2/vasp/sets/mp.py
@@ -40,9 +40,12 @@ class MPGGARelaxSetGenerator(MPRelaxSet):
     bandgap_tol: float = None
     force_gamma: bool = True
     auto_metal_kpoints: bool = True
+    symprec: float | None = None
 
     def __post_init__(self) -> None:
         """Raise deprecation warning and validate."""
+        if self.symprec is not None:
+            self.sym_prec = self.symprec
         super().__post_init__()
 
 
@@ -57,9 +60,12 @@ class MPGGAStaticSetGenerator(MPStaticSet):
     inherit_incar: bool | None = False
     force_gamma: bool = True
     auto_metal_kpoints: bool = True
+    symprec: float | None = None
 
     def __post_init__(self) -> None:
         """Raise deprecation warning and validate."""
+        if self.symprec is not None:
+            self.sym_prec = self.symprec
         super().__post_init__()
 
 
@@ -72,9 +78,12 @@ class MPMetaGGAStaticSetGenerator(MPScanStaticSet):
     auto_kspacing: bool = True
     bandgap_tol: float = 1e-4
     inherit_incar: bool | None = False
+    symprec: float | None = None
 
     def __post_init__(self) -> None:
         """Raise deprecation warning and validate."""
+        if self.symprec is not None:
+            self.sym_prec = self.symprec
         super().__post_init__()
 
     @property
@@ -118,9 +127,12 @@ class MPMetaGGARelaxSetGenerator(MPScanRelaxSet):
     auto_ismear: bool = False
     auto_kspacing: bool = True
     inherit_incar: bool | None = False
+    symprec: float | None = None
 
     def __post_init__(self) -> None:
         """Raise deprecation warning and validate."""
+        if self.symprec is not None:
+            self.sym_prec = self.symprec
         super().__post_init__()
 
     @property

From 93bf7c71fdfb258c9f4d402aabd5e3d499ede049 Mon Sep 17 00:00:00 2001
From: Janosh Riebesell <janosh.riebesell@gmail.com>
Date: Tue, 6 Aug 2024 19:47:33 -0400
Subject: [PATCH 2/3] bump matgl==1.1.3

https://github.com/materialsvirtuallab/matgl/releases/tag/v1.1.3
---
 pyproject.toml | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/pyproject.toml b/pyproject.toml
index 00516dd2e9..9001d892e8 100644
--- a/pyproject.toml
+++ b/pyproject.toml
@@ -54,7 +54,7 @@ forcefields = [
     "calorine<=2.2.1",
     "chgnet>=0.2.2",
     "mace-torch>=0.3.3",
-    "matgl>=1.1.1",
+    "matgl>=1.1.3",
     "quippy-ase>=0.9.14",
     "sevenn>=0.9.3",
     "torch<=2.2.1",       # incompatibility with dgl if newer versions are used
@@ -93,7 +93,7 @@ strict = [
     "jobflow==0.1.18",
     "lobsterpy==0.4.5",
     "mace-torch>=0.3.3",
-    "matgl==1.1.2",
+    "matgl==1.1.3",
     "monty==2024.7.30",
     "mp-api==0.41.2",
     "numpy",

From 92c7392932cb03471f34024c7c40211da1046089 Mon Sep 17 00:00:00 2001
From: Janosh Riebesell <janosh.riebesell@gmail.com>
Date: Wed, 7 Aug 2024 10:03:13 -0400
Subject: [PATCH 3/3] trigger CI

---
 pyproject.toml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/pyproject.toml b/pyproject.toml
index 9001d892e8..3d39360ff5 100644
--- a/pyproject.toml
+++ b/pyproject.toml
@@ -198,7 +198,7 @@ ignore = [
     "S324",    # use of insecure hash function
     "S507",    # paramiko auto trust
     "S603",    # use of insecure subprocess
-    "TD",      # TODOs
+    "TD",      # todos
     "TRY003",  # long message outside exception class
 ]
 pydocstyle.convention = "numpy"