dftd4 · marvinfriede · Dec 9, 2024 · Dec 9, 2024 · Dec 9, 2024 · Dec 9, 2024
diff --git a/.github/workflows/macos-arm.yaml b/.github/workflows/macos-arm.yaml
@@ -41,32 +41,24 @@ jobs:
     strategy:
       fail-fast: false
       matrix:
-        os: [macos-14]
+        os: [macos-14, macos-15]
         # Python 3.8/3.9 is not on macos-latest (macos-14-arm64)
         # https://github.com/actions/setup-python/issues/696
-        python-version: ["3.10", "3.11"]
+        python-version: ["3.10", "3.11", "3.12"]
         # only test oldest and newest version of torch
-        torch-version: ["1.11.0", "2.4.1"]
+        torch-version: ["1.11.0", "2.5.1"]
         exclude:
           # Check latest versions here: https://download.pytorch.org/whl/torch/
           #
-          # PyTorch issues:
-          # 3.11: https://github.com/pytorch/pytorch/issues/86566
-          # 3.12: https://github.com/pytorch/pytorch/issues/110436
-          # 3.13: https://github.com/pytorch/pytorch/issues/1302496
+          # PyTorch now fully supports Python=<3.11
+          # see: https://github.com/pytorch/pytorch/issues/86566
           #
-          # PyTorch<2.2 does only support Python<3.12 (all platforms)
+          # PyTorch does now support Python 3.12 (macOS only 2.2)
+          # see: https://github.com/pytorch/pytorch/issues/110436
           - python-version: "3.12"
             torch-version: "1.11.0"
-          - python-version: "3.12"
-            torch-version: "1.12.1"
-          - python-version: "3.12"
-            torch-version: "1.13.1"
-          - python-version: "3.12"
-            torch-version: "2.0.1"
-          - python-version: "3.12"
-            torch-version: "2.1.2"
-          # PyTorch<2.0 does only support Python<3.11 (macOS and Windows)
+          # PyTorch<1.13.0 does only support Python=<3.10
+          # On macOS and Windows, 1.13.x is also not supported for Python>=3.10
           - python-version: "3.11"
             torch-version: "1.11.0"
           - python-version: "3.11"

diff --git a/.github/workflows/macos-x86.yaml b/.github/workflows/macos-x86.yaml
@@ -41,8 +41,8 @@ jobs:
     strategy:
       fail-fast: false
       matrix:
-        os: [macos-12, macos-13]
-        python-version: ["3.8", "3.9", "3.10", "3.11"]
+        os: [macos-13]
+        python-version: ["3.8", "3.9", "3.10", "3.11", "3.12"]
         # only test oldest and newest version of torch
         torch-version: ["1.11.0", "2.2.2"]
         exclude:
@@ -55,7 +55,10 @@ jobs:
           #
           # Wheels for macOS x86_64 are deprecated since 2.3.0
           #
-          # PyTorch<2.2 does only support Python<3.12 (all platforms)
+          # Starting with macOS 14, runners are based on ARM.
+          # The macOS 12 runner image is removed on December 3rd.
+          #
+          # PyTorch<2.2.0 does only support Python<3.12 (all platforms)
           - python-version: "3.12"
             torch-version: "1.11.0"
           - python-version: "3.12"
@@ -66,7 +69,7 @@ jobs:
             torch-version: "2.0.1"
           - python-version: "3.12"
             torch-version: "2.1.2"
-          # PyTorch<2.0 does only support Python<3.11 (macOS and Windows)
+          # PyTorch<2.0.0 does only support Python<3.11 (macOS and Windows)
           - python-version: "3.11"
             torch-version: "1.11.0"
           - python-version: "3.11"

diff --git a/.github/workflows/ubuntu.yaml b/.github/workflows/ubuntu.yaml
@@ -43,7 +43,18 @@ jobs:
       matrix:
         os: [ubuntu-latest]
         python-version: ["3.8", "3.9", "3.10", "3.11", "3.12"]
-        torch-version: ["1.11.0", "1.12.1", "1.13.1", "2.0.1", "2.1.2", "2.2.2", "2.3.1", "2.4.1"]
+        torch-version:
+          [
+            "1.11.0",
+            "1.12.1",
+            "1.13.1",
+            "2.0.1",
+            "2.1.2",
+            "2.2.2",
+            "2.3.1",
+            "2.4.1",
+            "2.5.1",
+          ]
         exclude:
           # Check latest versions here: https://download.pytorch.org/whl/torch/
           #
@@ -68,6 +79,9 @@ jobs:
             torch-version: "1.11.0"
           - python-version: "3.11"
             torch-version: "1.12.1"
+          # PyTorch>=2.5.0 does not support Python<3.9
+          - python-version: "3.8"
+            torch-version: "2.5.1"
 
     runs-on: ${{ matrix.os }}
 

diff --git a/.github/workflows/windows.yaml b/.github/workflows/windows.yaml
@@ -42,9 +42,9 @@ jobs:
       fail-fast: false
       matrix:
         os: [windows-latest]
-        python-version: ["3.8", "3.9", "3.10", "3.11"]
+        python-version: ["3.8", "3.9", "3.10", "3.11", "3.12"]
         # only test oldest and newest version of torch
-        torch-version: ["1.11.0", "2.4.1"]
+        torch-version: ["1.11.0", "2.5.1"]
         exclude:
           # Check latest versions here: https://download.pytorch.org/whl/torch/
           #
@@ -71,6 +71,9 @@ jobs:
             torch-version: "1.12.1"
           - python-version: "3.11"
             torch-version: "1.13.1"
+          # PyTorch>=2.5.0 does not support Python<3.9
+          - python-version: "3.8"
+            torch-version: "2.5.1"
 
     runs-on: ${{ matrix.os }}
 

diff --git a/README.md b/README.md
@@ -60,12 +60,18 @@
 
 Implementation of the DFT-D4 dispersion model in PyTorch. This module allows to process a single structure or a batch of structures for the calculation of atom-resolved dispersion energies.
 
+If you use this software, please cite the following publication
+
+- M. Friede, C. Hölzer, S. Ehlert, S. Grimme, *J. Chem. Phys.*, **2024**, *161*, 062501. DOI: [10.1063/5.0216715](https://doi.org/10.1063/5.0216715)
+
+
 For details on the D4 dispersion model, see:
 
 - E. Caldeweyher, C. Bannwarth and S. Grimme, *J. Chem. Phys.*, 2017, 147, 034112. [DOI: 10.1063/1.4993215](https://dx.doi.org/10.1063/1.4993215)
 - E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, C. Bannwarth and S. Grimme, *J. Chem. Phys.*, 2019, 150, 154122. [DOI: 10.1063/1.5090222](https://dx.doi.org/10.1063/1.5090222)
 - E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, *Phys. Chem. Chem. Phys.*, 2020, 22, 8499-8512. [DOI: 10.1039/D0CP00502A](https://doi.org/10.1039/D0CP00502A)
 
+
 For alternative implementations, also check out:
 
 - [dftd4](https://dftd4.readthedocs.io): Implementation of the DFT-D4 dispersion model in Fortran with Python bindings.
@@ -136,6 +142,7 @@ The following dependencies are required
 | 2.2.2            | :white_check_mark: | :white_check_mark: | :white_check_mark: | :white_check_mark: | :white_check_mark: |
 | 2.3.1            | :white_check_mark: | :white_check_mark: | :white_check_mark: | :white_check_mark: | :white_check_mark: |
 | 2.4.1            | :white_check_mark: | :white_check_mark: | :white_check_mark: | :white_check_mark: | :white_check_mark: |
+| 2.5.1            | :x:                | :white_check_mark: | :white_check_mark: | :white_check_mark: | :white_check_mark: |
 
 Note that only the latest bug fix version is listed, but all preceding bug fix minor versions are supported.
 For example, although only version 2.2.2 is listed, version 2.2.0 and 2.2.1 are also supported.

diff --git a/docs/index.rst b/docs/index.rst
@@ -56,6 +56,13 @@ This module allows to process a single structure or a batch of structures for th
 References
 ----------
 
+For using DFT-D4 in the automatic differentiation framework:
+
+- \M. Friede, C. Hölzer, S. Ehlert, S. Grimme, *J. Chem. Phys.*, **2024**, *161*, 062501. DOI: `10.1063/5.0216715 <https://doi.org/10.1063/5.0216715>`__
+
+
+For the DFT-D4 dispersion model:
+
 - \E. Caldeweyher, C. Bannwarth and S. Grimme, *J. Chem. Phys.*, **2017**, *147*, 034112. DOI: `10.1063/1.4993215 <https://dx.doi.org/10.1063/1.4993215>`__
 
 - \E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, C. Bannwarth and S. Grimme, *J. Chem. Phys.*, **2019**, *150*, 154122. DOI: `10.1063/1.5090222 <https://dx.doi.org/10.1063/1.5090222>`__

diff --git a/setup.cfg b/setup.cfg
@@ -34,7 +34,7 @@ install_requires =
     tad-mctc
     tad-multicharge
     tomli
-    torch>=1.11,<2.5
+    torch>=1.11,<3
     typing-extensions
 python_requires = >=3.8, <3.13
 package_dir =
@@ -65,6 +65,6 @@ tox =
 [options.package_data]
 tad_dftd4 =
     py.typed
-    parameters.toml
+    damping/parameters/parameters.toml
     **/*.npy
     **/*.npz
diff --git a/tox.ini b/tox.ini
@@ -19,10 +19,10 @@ min_version = 4.0
 isolated_build = True
 envlist =
     py38-torch{1110,1121,1131,201,212,222,231,240,241},
-    py39-torch{1110,1121,1131,201,212,222,231,240,241,250,260},
-    py310-torch{1110,1121,1131,201,212,222,231,240,241,250,260},
-    py311-torch{1131,201,212,222,231,240,241,250,260}
-    py312-torch{222,231,240,241,250,260}
+    py39-torch{1110,1121,1131,201,212,222,231,240,241,250,251,260},
+    py310-torch{1110,1121,1131,201,212,222,231,240,241,250,251,260},
+    py311-torch{1131,201,212,222,231,240,241,250,251,260}
+    py312-torch{222,231,240,241,250,251,260}
 
 [testenv]
 setenv =
@@ -47,7 +47,8 @@ deps =
     torch240:  torch==2.4.0
     torch241:  torch==2.4.1
     torch250:  torch==2.5.0
-    torch250:  torch==2.6.0
+    torch251:  torch==2.5.1
+    torch260:  torch==2.6.0
     .[tox]
 
 commands =