From f33389a50a29c91d93e68fb74269ce697b362b3e Mon Sep 17 00:00:00 2001
From: "Haoyu (Daniel)" <yanghaoyu97@outlook.com>
Date: Wed, 18 Sep 2024 23:07:48 +0800
Subject: [PATCH 01/16] comment tweaks

---
 .github/workflows/issue-metrics.yml |  2 +-
 .github/workflows/release.yml       | 18 +++++++++++-------
 .github/workflows/test.yml          |  3 ++-
 3 files changed, 14 insertions(+), 9 deletions(-)

diff --git a/.github/workflows/issue-metrics.yml b/.github/workflows/issue-metrics.yml
index 4fbcdc6b066..043bd3ea572 100644
--- a/.github/workflows/issue-metrics.yml
+++ b/.github/workflows/issue-metrics.yml
@@ -26,7 +26,7 @@ jobs:
           # Calculate the last day of the previous month
           last_day=$(date -d "$first_day +1 month -1 day" +%Y-%m-%d)
 
-          #Set an environment variable with the date range
+          # Set an environment variable with the date range
           echo "$first_day..$last_day"
           echo "last_month=$first_day..$last_day" >> "$GITHUB_ENV"
 
diff --git a/.github/workflows/release.yml b/.github/workflows/release.yml
index 271d06eff91..716043d5901 100644
--- a/.github/workflows/release.yml
+++ b/.github/workflows/release.yml
@@ -1,4 +1,5 @@
-name: Release # makes PyPI releases
+# Make PyPI releases
+name: Release
 
 on:
   release:
@@ -26,12 +27,12 @@ jobs:
       - name: Check out repo
         uses: actions/checkout@v4
 
-      - uses: actions/setup-python@v5
-        name: Install Python
+      - name: Install Python
+        uses: actions/setup-python@v5
         with:
           python-version: "3.12"
 
-      - name: Build sdist
+      - name: Build source distribution
         run: |
           pip install build
           python -m build --sdist
@@ -66,7 +67,7 @@ jobs:
     needs: [build_wheels, build_sdist]
     runs-on: ubuntu-latest
     permissions:
-      # For pypi trusted publishing
+      # For PyPI trusted publishing
       id-token: write
     steps:
       - name: Set up Python
@@ -81,9 +82,12 @@ jobs:
           merge-multiple: true
           path: dist
 
-      - name: Publish to PyPi or TestPyPI
+      - name: Publish to PyPI or TestPyPI
         uses: pypa/gh-action-pypi-publish@release/v1
         with:
           skip-existing: true
           verbose: true
-          repository-url: ${{ github.event_name == 'workflow_dispatch' && github.event.inputs.task == 'test-release' && 'https://test.pypi.org/legacy/' || '' }}
+          repository-url: >
+            ${{ github.event_name == 'workflow_dispatch' &&
+            github.event.inputs.task == 'test-release' &&
+            'https://test.pypi.org/legacy/' || '' }}
diff --git a/.github/workflows/test.yml b/.github/workflows/test.yml
index ba8c3db7f0c..20c98ea3123 100644
--- a/.github/workflows/test.yml
+++ b/.github/workflows/test.yml
@@ -71,7 +71,8 @@ jobs:
       - name: Install ubuntu-only conda dependencies
         if: matrix.config.os == 'ubuntu-latest'
         run: |
-          micromamba install -n pmg -c conda-forge bader enumlib openff-toolkit packmol pygraphviz tblite --yes
+          micromamba install -n pmg -c conda-forge bader enumlib \
+            openff-toolkit packmol pygraphviz tblite --yes
 
       - name: Install pymatgen and dependencies via uv
         run: |

From 5d5f8248a7e4e1ec4ffd8ee3f5315a1c88cd2b80 Mon Sep 17 00:00:00 2001
From: "Haoyu (Daniel)" <yanghaoyu97@outlook.com>
Date: Sun, 13 Oct 2024 10:40:21 +0800
Subject: [PATCH 02/16] pin python 3.12 in CI

---
 .github/workflows/test.yml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/.github/workflows/test.yml b/.github/workflows/test.yml
index 993aee068b6..909acc5aafd 100644
--- a/.github/workflows/test.yml
+++ b/.github/workflows/test.yml
@@ -39,7 +39,7 @@ jobs:
             resolution: highest
             extras: ci,optional,numpy-v1 # Test NP1 on Windows (quite buggy ATM)
           - os: ubuntu-latest
-            python: ">3.10"
+            python: "3.12"
             resolution: lowest-direct
             extras: ci,optional
           - os: macos-latest

From 0eb4d0c87c9d74f9dfb18cc71acc1f353076534a Mon Sep 17 00:00:00 2001
From: "Haoyu (Daniel)" <yanghaoyu97@outlook.com>
Date: Sun, 13 Oct 2024 10:53:15 +0800
Subject: [PATCH 03/16] try to install from sdist

---
 .github/workflows/test.yml | 7 ++++++-
 1 file changed, 6 insertions(+), 1 deletion(-)

diff --git a/.github/workflows/test.yml b/.github/workflows/test.yml
index 909acc5aafd..7199d568126 100644
--- a/.github/workflows/test.yml
+++ b/.github/workflows/test.yml
@@ -85,7 +85,12 @@ jobs:
           # see: https://discuss.dgl.ai/t/filenotfounderror-cannot-find-dgl-c-graphbolt-library/4302
           pip install torch==2.2.1
 
-          uv pip install --editable '.[${{ matrix.config.extras }}]' --resolution=${{ matrix.config.resolution }}
+          # Install from sdist
+          uv pip install build
+          python -m build --sdist
+
+          uv pip install dist/*.tar.gz
+          uv pip install "pymatgen[${{ matrix.config.extras }}]" # --resolution=${{ matrix.config.resolution }}
 
       - name: Install optional Ubuntu dependencies
         if: matrix.config.os == 'ubuntu-latest'

From 5dc1b25a48db2f6e84e5f2b41a7f0843199183af Mon Sep 17 00:00:00 2001
From: "Haoyu (Daniel)" <yanghaoyu97@outlook.com>
Date: Sun, 13 Oct 2024 11:38:17 +0800
Subject: [PATCH 04/16] try to add test files dir

---
 .github/workflows/test.yml | 2 ++
 1 file changed, 2 insertions(+)

diff --git a/.github/workflows/test.yml b/.github/workflows/test.yml
index 7199d568126..2029d06652d 100644
--- a/.github/workflows/test.yml
+++ b/.github/workflows/test.yml
@@ -107,6 +107,8 @@ jobs:
           echo "$(realpath vampire-5.0/)" >> $GITHUB_PATH
 
       - name: pytest split ${{ matrix.split }}
+        env:
+          PMG_TEST_FILES_DIR: "${{ github.workspace }}/tests/files"
         run: |
           micromamba activate pmg
           pytest --splits 10 --group ${{ matrix.split }} --durations-path tests/files/.pytest-split-durations tests

From 70b0f99c8ddb618bbf3d1ae6476bbe92e291f375 Mon Sep 17 00:00:00 2001
From: "Haoyu (Daniel)" <yanghaoyu97@outlook.com>
Date: Sun, 13 Oct 2024 11:46:57 +0800
Subject: [PATCH 05/16] uncomment resolution

---
 .github/workflows/test.yml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/.github/workflows/test.yml b/.github/workflows/test.yml
index 2029d06652d..29f99bb09ab 100644
--- a/.github/workflows/test.yml
+++ b/.github/workflows/test.yml
@@ -90,7 +90,7 @@ jobs:
           python -m build --sdist
 
           uv pip install dist/*.tar.gz
-          uv pip install "pymatgen[${{ matrix.config.extras }}]" # --resolution=${{ matrix.config.resolution }}
+          uv pip install "pymatgen[${{ matrix.config.extras }}]" --resolution=${{ matrix.config.resolution }}
 
       - name: Install optional Ubuntu dependencies
         if: matrix.config.os == 'ubuntu-latest'

From a4f88e30ec3b2ac0cf15de7491ecaaadd6a5e01b Mon Sep 17 00:00:00 2001
From: "Haoyu (Daniel)" <yanghaoyu97@outlook.com>
Date: Sun, 13 Oct 2024 11:54:31 +0800
Subject: [PATCH 06/16] set lower pin for bs4 from year 2017

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

diff --git a/pyproject.toml b/pyproject.toml
index e136b4b52e6..49aa41805c3 100644
--- a/pyproject.toml
+++ b/pyproject.toml
@@ -99,7 +99,7 @@ ci = ["pytest-cov>=4", "pytest-split>=0.8", "pytest>=8"]
 docs = ["invoke", "sphinx", "sphinx_markdown_builder", "sphinx_rtd_theme"]
 optional = [
     "ase>=3.23.0",
-    "beautifulsoup4",
+    "beautifulsoup4>=4.6.0",
     # BoltzTraP2 build fails on Windows GitHub runners
     "BoltzTraP2>=24.9.4 ; platform_system != 'Windows'",
     "chemview>=0.6",

From c9f995f20b3e0589c0c56e4995a01730c135ec47 Mon Sep 17 00:00:00 2001
From: "Haoyu (Daniel)" <yanghaoyu97@outlook.com>
Date: Sun, 13 Oct 2024 11:56:59 +0800
Subject: [PATCH 07/16] remove duplicate in dep declare

---
 pyproject.toml | 8 ++------
 1 file changed, 2 insertions(+), 6 deletions(-)

diff --git a/pyproject.toml b/pyproject.toml
index 49aa41805c3..6442d024663 100644
--- a/pyproject.toml
+++ b/pyproject.toml
@@ -90,7 +90,7 @@ Pypi = "https://pypi.org/project/pymatgen"
 ase = ["ase>=3.23.0"]
 # tblite only support Python 3.12+ through conda-forge
 # https://github.com/tblite/tblite/issues/175
-tblite = ["tblite[ase]>=0.3.0; python_version<'3.12'"]
+tblite = ["tblite[ase]>=0.3.0; platform_system=='Linux' and python_version<'3.12'"]
 vis = ["vtk>=6.0.0"]
 abinit = ["netcdf4>=1.7.1"]
 mlp = ["chgnet>=0.3.8", "matgl>=1.1.3"]
@@ -98,26 +98,22 @@ electronic_structure = ["fdint>=2.0.2"]
 ci = ["pytest-cov>=4", "pytest-split>=0.8", "pytest>=8"]
 docs = ["invoke", "sphinx", "sphinx_markdown_builder", "sphinx_rtd_theme"]
 optional = [
-    "ase>=3.23.0",
+    "pymatgen[abinit,ase,mlp,tblite]",
     "beautifulsoup4>=4.6.0",
     # BoltzTraP2 build fails on Windows GitHub runners
     "BoltzTraP2>=24.9.4 ; platform_system != 'Windows'",
     "chemview>=0.6",
-    "chgnet>=0.3.8",
     "f90nml>=1.1.2",
     "galore>=0.6.1",
     "h5py>=3.11.0",
     "jarvis-tools>=2020.7.14",
-    "matgl>=1.1.3",
     "matplotlib>=3.8",
-    "netCDF4>=1.6.5",
     "phonopy>=2.23",
     "seekpath>=2.0.1",
     # tblite only support Python 3.12+ through conda-forge
     # https://github.com/tblite/tblite/issues/175
     "hiphive>=1.3.1",
     "openbabel-wheel>=3.1.1.20",
-    "tblite[ase]>=0.3.0; platform_system=='Linux' and python_version<'3.12'",
 ]
 numba = ["numba>=0.55"]
 numpy-v1 = ["numpy>=1.25.0,<2"] # Test NP1 on Windows (quite buggy ATM)

From 7c60d84d9ef9ecc7f2a76eb6b4921c147cb1f769 Mon Sep 17 00:00:00 2001
From: "Haoyu (Daniel)" <yanghaoyu97@outlook.com>
Date: Sun, 13 Oct 2024 12:14:25 +0800
Subject: [PATCH 08/16] drop quotes

---
 .github/workflows/test.yml | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/.github/workflows/test.yml b/.github/workflows/test.yml
index 29f99bb09ab..721aba8dd83 100644
--- a/.github/workflows/test.yml
+++ b/.github/workflows/test.yml
@@ -85,12 +85,12 @@ jobs:
           # see: https://discuss.dgl.ai/t/filenotfounderror-cannot-find-dgl-c-graphbolt-library/4302
           pip install torch==2.2.1
 
-          # Install from sdist
+          # Install from sdist to test the content
           uv pip install build
           python -m build --sdist
 
           uv pip install dist/*.tar.gz
-          uv pip install "pymatgen[${{ matrix.config.extras }}]" --resolution=${{ matrix.config.resolution }}
+          uv pip install pymatgen[${{ matrix.config.extras }}] --resolution=${{ matrix.config.resolution }}
 
       - name: Install optional Ubuntu dependencies
         if: matrix.config.os == 'ubuntu-latest'

From c2a233303b043a9c0ff5c179d642ec95074dc4af Mon Sep 17 00:00:00 2001
From: "Haoyu (Daniel)" <yanghaoyu97@outlook.com>
Date: Sun, 13 Oct 2024 12:31:17 +0800
Subject: [PATCH 09/16] remove duplicated comment

---
 pyproject.toml | 2 --
 1 file changed, 2 deletions(-)

diff --git a/pyproject.toml b/pyproject.toml
index 6442d024663..c6e22799a52 100644
--- a/pyproject.toml
+++ b/pyproject.toml
@@ -110,8 +110,6 @@ optional = [
     "matplotlib>=3.8",
     "phonopy>=2.23",
     "seekpath>=2.0.1",
-    # tblite only support Python 3.12+ through conda-forge
-    # https://github.com/tblite/tblite/issues/175
     "hiphive>=1.3.1",
     "openbabel-wheel>=3.1.1.20",
 ]

From 8bf104fbefb41743ef5777a0b63c540c35cda66d Mon Sep 17 00:00:00 2001
From: "Haoyu (Daniel)" <yanghaoyu97@outlook.com>
Date: Sun, 13 Oct 2024 12:32:43 +0800
Subject: [PATCH 10/16] sort optional dependencies

---
 pyproject.toml | 18 +++++++++---------
 1 file changed, 9 insertions(+), 9 deletions(-)

diff --git a/pyproject.toml b/pyproject.toml
index c6e22799a52..1f1f7880955 100644
--- a/pyproject.toml
+++ b/pyproject.toml
@@ -87,16 +87,14 @@ Issues = "https://github.com/materialsproject/pymatgen/issues"
 Pypi = "https://pypi.org/project/pymatgen"
 
 [project.optional-dependencies]
-ase = ["ase>=3.23.0"]
-# tblite only support Python 3.12+ through conda-forge
-# https://github.com/tblite/tblite/issues/175
-tblite = ["tblite[ase]>=0.3.0; platform_system=='Linux' and python_version<'3.12'"]
-vis = ["vtk>=6.0.0"]
 abinit = ["netcdf4>=1.7.1"]
-mlp = ["chgnet>=0.3.8", "matgl>=1.1.3"]
-electronic_structure = ["fdint>=2.0.2"]
+ase = ["ase>=3.23.0"]
 ci = ["pytest-cov>=4", "pytest-split>=0.8", "pytest>=8"]
 docs = ["invoke", "sphinx", "sphinx_markdown_builder", "sphinx_rtd_theme"]
+electronic_structure = ["fdint>=2.0.2"]
+mlp = ["chgnet>=0.3.8", "matgl>=1.1.3"]
+numba = ["numba>=0.55"]
+numpy-v1 = ["numpy>=1.25.0,<2"] # Test NP1 on Windows (quite buggy ATM)
 optional = [
     "pymatgen[abinit,ase,mlp,tblite]",
     "beautifulsoup4>=4.6.0",
@@ -113,8 +111,10 @@ optional = [
     "hiphive>=1.3.1",
     "openbabel-wheel>=3.1.1.20",
 ]
-numba = ["numba>=0.55"]
-numpy-v1 = ["numpy>=1.25.0,<2"] # Test NP1 on Windows (quite buggy ATM)
+# tblite only support Python 3.12+ through conda-forge
+# https://github.com/tblite/tblite/issues/175
+tblite = ["tblite[ase]>=0.3.0; platform_system=='Linux' and python_version<'3.12'"]
+vis = ["vtk>=6.0.0"]
 
 [project.scripts]
 pmg = "pymatgen.cli.pmg:main"

From 0dba0284903f640da953ab70e50ff5eef6562f7d Mon Sep 17 00:00:00 2001
From: "Haoyu (Daniel)" <yanghaoyu97@outlook.com>
Date: Sun, 13 Oct 2024 12:42:50 +0800
Subject: [PATCH 11/16] TEST: test exclude a required file from sdist would
 lead to CI failure

---
 MANIFEST.in | 3 +++
 1 file changed, 3 insertions(+)
 create mode 100644 MANIFEST.in

diff --git a/MANIFEST.in b/MANIFEST.in
new file mode 100644
index 00000000000..53cb37c29be
--- /dev/null
+++ b/MANIFEST.in
@@ -0,0 +1,3 @@
+# DEBUG: test exclude a required file from sdist would lead to CI failure
+
+prune src/pymatgen/core/

From 4d5a319f300949ac345475f0d800653d32e95646 Mon Sep 17 00:00:00 2001
From: "Haoyu (Daniel)" <yanghaoyu97@outlook.com>
Date: Sun, 13 Oct 2024 12:50:40 +0800
Subject: [PATCH 12/16] Revert "TEST: test exclude a required file from sdist
 would lead to CI failure"

This reverts commit 0dba0284903f640da953ab70e50ff5eef6562f7d.
---
 MANIFEST.in | 3 ---
 1 file changed, 3 deletions(-)
 delete mode 100644 MANIFEST.in

diff --git a/MANIFEST.in b/MANIFEST.in
deleted file mode 100644
index 53cb37c29be..00000000000
--- a/MANIFEST.in
+++ /dev/null
@@ -1,3 +0,0 @@
-# DEBUG: test exclude a required file from sdist would lead to CI failure
-
-prune src/pymatgen/core/

From 17b1acf203302669c7cc2776eb3e17545cf1838b Mon Sep 17 00:00:00 2001
From: "Haoyu (Daniel)" <yanghaoyu97@outlook.com>
Date: Mon, 14 Oct 2024 18:47:29 +0800
Subject: [PATCH 13/16] perhaps install from wheels?

---
 .github/workflows/test.yml | 6 +++---
 1 file changed, 3 insertions(+), 3 deletions(-)

diff --git a/.github/workflows/test.yml b/.github/workflows/test.yml
index 721aba8dd83..eaa84bff708 100644
--- a/.github/workflows/test.yml
+++ b/.github/workflows/test.yml
@@ -85,11 +85,11 @@ jobs:
           # see: https://discuss.dgl.ai/t/filenotfounderror-cannot-find-dgl-c-graphbolt-library/4302
           pip install torch==2.2.1
 
-          # Install from sdist to test the content
+          # Install from wheels to test the content
           uv pip install build
-          python -m build --sdist
+          python -m build --wheel
 
-          uv pip install dist/*.tar.gz
+          uv pip install dist/*.whl
           uv pip install pymatgen[${{ matrix.config.extras }}] --resolution=${{ matrix.config.resolution }}
 
       - name: Install optional Ubuntu dependencies

From 3fcf1fa7d7a15218ef4d34fc660f55bfae069773 Mon Sep 17 00:00:00 2001
From: "Haoyu (Daniel)" <yanghaoyu97@outlook.com>
Date: Tue, 22 Oct 2024 11:38:45 +0800
Subject: [PATCH 14/16] skip failing test as dgl doesn't support torch 2.4.1

---
 tests/transformations/test_advanced_transformations.py | 3 +++
 1 file changed, 3 insertions(+)

diff --git a/tests/transformations/test_advanced_transformations.py b/tests/transformations/test_advanced_transformations.py
index f1964cc4f2c..b4b7648fb5a 100644
--- a/tests/transformations/test_advanced_transformations.py
+++ b/tests/transformations/test_advanced_transformations.py
@@ -182,6 +182,8 @@ def test_apply_transformation(self):
         for struct_trafo in alls:
             assert "energy" not in struct_trafo
 
+    pytest.skip(reason="dgl don't support torch 2.4.1+, #4073")
+
     def test_m3gnet(self):
         pytest.importorskip("matgl")
         enum_trans = EnumerateStructureTransformation(refine_structure=True, sort_criteria="m3gnet_relax")
@@ -197,6 +199,7 @@ def test_m3gnet(self):
         # Check ordering of energy/atom
         assert alls[0]["energy"] / alls[0]["num_sites"] <= alls[-1]["energy"] / alls[-1]["num_sites"]
 
+    @pytest.skip(reason="dgl don't support torch 2.4.1+, #4073")
     def test_callable_sort_criteria(self):
         matgl = pytest.importorskip("matgl")
         from matgl.ext.ase import Relaxer

From b2c97bc390f97b9e7ad03d1cc5a72d84ec489d1f Mon Sep 17 00:00:00 2001
From: "Haoyu (Daniel)" <yanghaoyu97@outlook.com>
Date: Tue, 22 Oct 2024 11:42:48 +0800
Subject: [PATCH 15/16] revert pyproject in favor in separate PR

---
 pyproject.toml | 28 +++++++++++++++++-----------
 1 file changed, 17 insertions(+), 11 deletions(-)

diff --git a/pyproject.toml b/pyproject.toml
index 4e30b2c9612..8805c438ae0 100644
--- a/pyproject.toml
+++ b/pyproject.toml
@@ -87,34 +87,40 @@ Issues = "https://github.com/materialsproject/pymatgen/issues"
 Pypi = "https://pypi.org/project/pymatgen"
 
 [project.optional-dependencies]
-abinit = ["netcdf4>=1.7.1"]
 ase = ["ase>=3.23.0"]
+# tblite only support Python 3.12+ through conda-forge
+# https://github.com/tblite/tblite/issues/175
+tblite = ["tblite[ase]>=0.3.0; python_version<'3.12'"]
+vis = ["vtk>=6.0.0"]
+abinit = ["netcdf4>=1.7.1"]
+mlp = ["chgnet>=0.3.8", "matgl>=1.1.3"]
+electronic_structure = ["fdint>=2.0.2"]
 ci = ["pytest-cov>=4", "pytest-split>=0.8", "pytest>=8"]
 docs = ["invoke", "sphinx", "sphinx_markdown_builder", "sphinx_rtd_theme"]
-electronic_structure = ["fdint>=2.0.2"]
-mlp = ["chgnet>=0.3.8", "matgl>=1.1.3"]
-numba = ["numba>=0.55"]
-numpy-v1 = ["numpy>=1.25.0,<2"] # Test NP1 on Windows (quite buggy ATM)
 optional = [
-    "pymatgen[abinit,ase,mlp,tblite]",
-    "beautifulsoup4>=4.6.0",
+    "ase>=3.23.0",
+    "beautifulsoup4",
     # BoltzTraP2 build fails on Windows GitHub runners
     "BoltzTraP2>=24.9.4 ; platform_system != 'Windows'",
     "chemview>=0.6",
+    "chgnet>=0.3.8",
     "f90nml>=1.1.2",
     "galore>=0.6.1",
     "h5py>=3.11.0",
     "jarvis-tools>=2020.7.14",
+    "matgl>=1.1.3",
     "matplotlib>=3.8",
+    "netCDF4>=1.6.5",
     "phonopy>=2.23",
     "seekpath>=2.0.1",
+    # tblite only support Python 3.12+ through conda-forge
+    # https://github.com/tblite/tblite/issues/175
     "hiphive>=1.3.1",
     "openbabel-wheel>=3.1.1.20",
+    "tblite[ase]>=0.3.0; platform_system=='Linux' and python_version<'3.12'",
 ]
-# tblite only support Python 3.12+ through conda-forge
-# https://github.com/tblite/tblite/issues/175
-tblite = ["tblite[ase]>=0.3.0; platform_system=='Linux' and python_version<'3.12'"]
-vis = ["vtk>=6.0.0"]
+numba = ["numba>=0.55"]
+numpy-v1 = ["numpy>=1.25.0,<2"] # Test NP1 on Windows (quite buggy ATM)
 
 [project.scripts]
 pmg = "pymatgen.cli.pmg:main"

From 8d11d91b9e6ebceb600c1190561d696fe94e061d Mon Sep 17 00:00:00 2001
From: "Haoyu (Daniel)" <yanghaoyu97@outlook.com>
Date: Tue, 22 Oct 2024 11:43:55 +0800
Subject: [PATCH 16/16] fix missing @

---
 tests/transformations/test_advanced_transformations.py | 5 ++---
 1 file changed, 2 insertions(+), 3 deletions(-)

diff --git a/tests/transformations/test_advanced_transformations.py b/tests/transformations/test_advanced_transformations.py
index b4b7648fb5a..39a58e15f9d 100644
--- a/tests/transformations/test_advanced_transformations.py
+++ b/tests/transformations/test_advanced_transformations.py
@@ -182,8 +182,7 @@ def test_apply_transformation(self):
         for struct_trafo in alls:
             assert "energy" not in struct_trafo
 
-    pytest.skip(reason="dgl don't support torch 2.4.1+, #4073")
-
+    @pytest.mark.skip(reason="dgl don't support torch 2.4.1+, #4073")
     def test_m3gnet(self):
         pytest.importorskip("matgl")
         enum_trans = EnumerateStructureTransformation(refine_structure=True, sort_criteria="m3gnet_relax")
@@ -199,7 +198,7 @@ def test_m3gnet(self):
         # Check ordering of energy/atom
         assert alls[0]["energy"] / alls[0]["num_sites"] <= alls[-1]["energy"] / alls[-1]["num_sites"]
 
-    @pytest.skip(reason="dgl don't support torch 2.4.1+, #4073")
+    @pytest.mark.skip(reason="dgl don't support torch 2.4.1+, #4073")
     def test_callable_sort_criteria(self):
         matgl = pytest.importorskip("matgl")
         from matgl.ext.ase import Relaxer