From a26dd3ad1bf5a5278f99a47fb2de71eec4bf1609 Mon Sep 17 00:00:00 2001
From: thfroitzheim <92028749+thfroitzheim@users.noreply.github.com>
Date: Sun, 9 Nov 2025 12:44:39 +0100
Subject: [PATCH 01/11] update mctc-lib

---
 config/cmake/Findmctc-lib.cmake | 2 +-
 fpm.toml                        | 2 +-
 subprojects/mctc-lib.wrap       | 2 +-
 3 files changed, 3 insertions(+), 3 deletions(-)

diff --git a/config/cmake/Findmctc-lib.cmake b/config/cmake/Findmctc-lib.cmake
index 4a7397bf..99c68961 100644
--- a/config/cmake/Findmctc-lib.cmake
+++ b/config/cmake/Findmctc-lib.cmake
@@ -17,7 +17,7 @@
 set(_lib "mctc-lib")
 set(_pkg "MCTCLIB")
 set(_url "https://github.com/grimme-lab/mctc-lib")
-set(_rev "v0.4.1")
+set(_rev "v0.5.0")
 
 if(NOT DEFINED "${_pkg}_FIND_METHOD")
   if(DEFINED "${PROJECT_NAME}-dependency-method")
diff --git a/fpm.toml b/fpm.toml
index a9633221..7021bac1 100644
--- a/fpm.toml
+++ b/fpm.toml
@@ -9,7 +9,7 @@ keywords = ["dispersion-correction", "quantum-chemistry"]
 
 [dependencies]
 mctc-lib.git = "https://github.com/grimme-lab/mctc-lib"
-mctc-lib.tag = "v0.4.1"
+mctc-lib.tag = "v0.5.0"
 
 [dev-dependencies]
 mstore.git = "https://github.com/grimme-lab/mstore"
diff --git a/subprojects/mctc-lib.wrap b/subprojects/mctc-lib.wrap
index 92e4263b..64857619 100644
--- a/subprojects/mctc-lib.wrap
+++ b/subprojects/mctc-lib.wrap
@@ -1,4 +1,4 @@
 [wrap-git]
 directory = mctc-lib
 url = https://github.com/grimme-lab/mctc-lib
-revision = v0.4.1
+revision = v0.5.0

From 7d4ef58d35fb944e46ec5a927e8ff7953a7eddbc Mon Sep 17 00:00:00 2001
From: thfroitzheim <92028749+thfroitzheim@users.noreply.github.com>
Date: Sun, 9 Nov 2025 12:50:55 +0100
Subject: [PATCH 02/11] newer meson version

---
 .github/workflows/build.yml | 4 ++--
 assets/ci/build-env.yaml    | 2 +-
 2 files changed, 3 insertions(+), 3 deletions(-)

diff --git a/.github/workflows/build.yml b/.github/workflows/build.yml
index df3bbc6a..0136fc4c 100644
--- a/.github/workflows/build.yml
+++ b/.github/workflows/build.yml
@@ -180,7 +180,7 @@ jobs:
          --print-errorlogs
          --no-rebuild
          --num-processes 1
-         --suite s-dftd3
+         #--suite s-dftd3
          -t 2
       env:
         OMP_NUM_THREADS: 1,2,1
@@ -193,7 +193,7 @@ jobs:
          --print-errorlogs
          --no-rebuild
          --num-processes 1
-         --suite s-dftd3
+         #--suite s-dftd3
          -t 2
          --benchmark
 
diff --git a/assets/ci/build-env.yaml b/assets/ci/build-env.yaml
index 8f46060d..41272a54 100644
--- a/assets/ci/build-env.yaml
+++ b/assets/ci/build-env.yaml
@@ -2,7 +2,7 @@ name: devel
 channels:
   - conda-forge
 dependencies:
-  - meson 0.58.0
+  - meson != 1.8.0
   - fpm
   - cmake
   - ninja

From 510138f44f464e8f134922012ebff03526378bc0 Mon Sep 17 00:00:00 2001
From: thfroitzheim <92028749+thfroitzheim@users.noreply.github.com>
Date: Sun, 9 Nov 2025 12:54:57 +0100
Subject: [PATCH 03/11] update toml-f to head

---
 subprojects/mctc-lib.wrap | 4 ++--
 subprojects/toml-f.wrap   | 2 +-
 2 files changed, 3 insertions(+), 3 deletions(-)

diff --git a/subprojects/mctc-lib.wrap b/subprojects/mctc-lib.wrap
index 64857619..7ad22460 100644
--- a/subprojects/mctc-lib.wrap
+++ b/subprojects/mctc-lib.wrap
@@ -1,4 +1,4 @@
 [wrap-git]
 directory = mctc-lib
-url = https://github.com/grimme-lab/mctc-lib
-revision = v0.5.0
+url = https://github.com/thfroitzheim/mctc-lib
+revision = update-jonquil
diff --git a/subprojects/toml-f.wrap b/subprojects/toml-f.wrap
index 983ba930..752ba548 100644
--- a/subprojects/toml-f.wrap
+++ b/subprojects/toml-f.wrap
@@ -1,4 +1,4 @@
 [wrap-git]
 directory = toml-f
 url = https://github.com/toml-f/toml-f
-revision = v0.4.2
+revision = head

From 310c3fb6dd62a08e72e76dc6d0e4707c279c2b16 Mon Sep 17 00:00:00 2001
From: thfroitzheim <92028749+thfroitzheim@users.noreply.github.com>
Date: Sun, 9 Nov 2025 13:05:29 +0100
Subject: [PATCH 04/11] update python

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

diff --git a/.github/workflows/build.yml b/.github/workflows/build.yml
index 0136fc4c..861317e2 100644
--- a/.github/workflows/build.yml
+++ b/.github/workflows/build.yml
@@ -68,7 +68,7 @@ jobs:
       FC: ${{ matrix.compiler == 'intel' && 'ifort' || 'gfortran' }}
       CC: ${{ matrix.compiler == 'intel' && 'icc' || 'gcc' }}
       GCC_V: ${{ matrix.version }}
-      PYTHON_V: 3.8
+      PYTHON_V: 3.9
 
     steps:
     - name: Checkout code

From ca53fa8b31f659194513e9bb10303bb110cb02c8 Mon Sep 17 00:00:00 2001
From: thfroitzheim <92028749+thfroitzheim@users.noreply.github.com>
Date: Sun, 9 Nov 2025 13:07:55 +0100
Subject: [PATCH 05/11] Restrict benchmarks

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

diff --git a/.github/workflows/build.yml b/.github/workflows/build.yml
index 861317e2..2b45bfe2 100644
--- a/.github/workflows/build.yml
+++ b/.github/workflows/build.yml
@@ -193,7 +193,7 @@ jobs:
          --print-errorlogs
          --no-rebuild
          --num-processes 1
-         #--suite s-dftd3
+         --suite s-dftd3
          -t 2
          --benchmark
 

From 98ac27e688228589e7de2bde6c5fd38ddcf382f4 Mon Sep 17 00:00:00 2001
From: thfroitzheim <92028749+thfroitzheim@users.noreply.github.com>
Date: Sun, 9 Nov 2025 13:15:32 +0100
Subject: [PATCH 06/11] Check with reverted toml-f version

---
 subprojects/toml-f.wrap | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/subprojects/toml-f.wrap b/subprojects/toml-f.wrap
index 752ba548..983ba930 100644
--- a/subprojects/toml-f.wrap
+++ b/subprojects/toml-f.wrap
@@ -1,4 +1,4 @@
 [wrap-git]
 directory = toml-f
 url = https://github.com/toml-f/toml-f
-revision = head
+revision = v0.4.2

From a5791bf103d41e13e0752abaf6f049d3675eab1c Mon Sep 17 00:00:00 2001
From: thfroitzheim <92028749+thfroitzheim@users.noreply.github.com>
Date: Sun, 9 Nov 2025 13:19:38 +0100
Subject: [PATCH 07/11] Switch to toml-f head and updaet macos version

---
 .github/workflows/build.yml | 8 ++++----
 subprojects/toml-f.wrap     | 2 +-
 2 files changed, 5 insertions(+), 5 deletions(-)

diff --git a/.github/workflows/build.yml b/.github/workflows/build.yml
index 2b45bfe2..c3ab43d6 100644
--- a/.github/workflows/build.yml
+++ b/.github/workflows/build.yml
@@ -18,11 +18,11 @@ jobs:
         version: [10]
 
         include:
-        - os: macos-13
+        - os: macos-15-intel
           build: cmake
           build-type: debug
           compiler: gnu
-          version: 10
+          version: 14
 
         - os: ubuntu-latest
           build: meson
@@ -30,11 +30,11 @@ jobs:
           compiler: gnu
           version: 9
 
-        - os: macos-13
+        - os: macos-15-intel
           build: meson
           build-type: debug
           compiler: gnu
-          version: 10
+          version: 14
 
         - os: ubuntu-latest
           build: meson
diff --git a/subprojects/toml-f.wrap b/subprojects/toml-f.wrap
index 983ba930..752ba548 100644
--- a/subprojects/toml-f.wrap
+++ b/subprojects/toml-f.wrap
@@ -1,4 +1,4 @@
 [wrap-git]
 directory = toml-f
 url = https://github.com/toml-f/toml-f
-revision = v0.4.2
+revision = head

From d13db82771bd49690335b2ba0edf4ab531a4ae5b Mon Sep 17 00:00:00 2001
From: Thomas Froitzheim <92028749+thfroitzheim@users.noreply.github.com>
Date: Mon, 10 Nov 2025 10:37:00 +0100
Subject: [PATCH 08/11] Pin toml-f version to v0.4.3

Co-authored-by: Sebastian Ehlert <28669218+awvwgk@users.noreply.github.com>
---
 subprojects/toml-f.wrap | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/subprojects/toml-f.wrap b/subprojects/toml-f.wrap
index 752ba548..a5d16a09 100644
--- a/subprojects/toml-f.wrap
+++ b/subprojects/toml-f.wrap
@@ -1,4 +1,4 @@
 [wrap-git]
 directory = toml-f
 url = https://github.com/toml-f/toml-f
-revision = head
+revision = v0.4.3

From 0c126a7fddca091957c450e9e509e0a7c59dc2ce Mon Sep 17 00:00:00 2001
From: thfroitzheim <92028749+thfroitzheim@users.noreply.github.com>
Date: Mon, 10 Nov 2025 14:42:27 +0100
Subject: [PATCH 09/11] Update dependencies

---
 .github/workflows/build.yml     | 2 +-
 .github/workflows/wheel.yml     | 4 ++--
 config/cmake/Findmctc-lib.cmake | 2 +-
 config/cmake/Findtoml-f.cmake   | 2 +-
 config/meson.build              | 3 ++-
 fpm.toml                        | 3 ++-
 subprojects/mctc-lib.wrap       | 4 ++--
 7 files changed, 11 insertions(+), 9 deletions(-)

diff --git a/.github/workflows/build.yml b/.github/workflows/build.yml
index c3ab43d6..62e6c006 100644
--- a/.github/workflows/build.yml
+++ b/.github/workflows/build.yml
@@ -180,7 +180,7 @@ jobs:
          --print-errorlogs
          --no-rebuild
          --num-processes 1
-         #--suite s-dftd3
+         --suite s-dftd3
          -t 2
       env:
         OMP_NUM_THREADS: 1,2,1
diff --git a/.github/workflows/wheel.yml b/.github/workflows/wheel.yml
index beb200d8..177834ea 100644
--- a/.github/workflows/wheel.yml
+++ b/.github/workflows/wheel.yml
@@ -69,7 +69,7 @@ jobs:
         os:
         - ubuntu-latest
         - windows-latest
-        - macos-13
+        - macos-15-intel
         - macos-14
 
     defaults:
@@ -100,7 +100,7 @@ jobs:
           CIBW_ARCHS_MACOS: ${{ matrix.os == 'macos-14' && 'arm64' || 'x86_64' }}
           CIBW_ENVIRONMENT_MACOS: >
              CC=gcc-14 CXX=g++-14 FC=gfortran-14
-             MACOSX_DEPLOYMENT_TARGET=${{ matrix.os == 'macos-14' && '14.0' || '13.0' }}
+             MACOSX_DEPLOYMENT_TARGET=${{ matrix.os == 'macos-14' && '14.0' || '15.0' }}
           CIBW_BEFORE_ALL_MACOS: brew install gcc@14
           CIBW_BEFORE_BUILD_WINDOWS: choco upgrade mingw && pip install delvewheel
           CIBW_REPAIR_WHEEL_COMMAND_WINDOWS: "delvewheel show {wheel} && delvewheel repair -w {dest_dir} {wheel} --no-mangle-all"
diff --git a/config/cmake/Findmctc-lib.cmake b/config/cmake/Findmctc-lib.cmake
index 99c68961..31b579d1 100644
--- a/config/cmake/Findmctc-lib.cmake
+++ b/config/cmake/Findmctc-lib.cmake
@@ -17,7 +17,7 @@
 set(_lib "mctc-lib")
 set(_pkg "MCTCLIB")
 set(_url "https://github.com/grimme-lab/mctc-lib")
-set(_rev "v0.5.0")
+set(_rev "v0.5.1")
 
 if(NOT DEFINED "${_pkg}_FIND_METHOD")
   if(DEFINED "${PROJECT_NAME}-dependency-method")
diff --git a/config/cmake/Findtoml-f.cmake b/config/cmake/Findtoml-f.cmake
index 374810ea..41706c8a 100644
--- a/config/cmake/Findtoml-f.cmake
+++ b/config/cmake/Findtoml-f.cmake
@@ -17,7 +17,7 @@
 set(_lib "toml-f")
 set(_pkg "TOMLF")
 set(_url "https://github.com/toml-f/toml-f")
-set(_rev "v0.4.2")
+set(_rev "v0.4.3")
 
 if(NOT DEFINED "${_pkg}_FIND_METHOD")
   if(DEFINED "${PROJECT_NAME}-dependency-method")
diff --git a/config/meson.build b/config/meson.build
index 84ceeb9e..28412919 100644
--- a/config/meson.build
+++ b/config/meson.build
@@ -46,7 +46,7 @@ endif
 # Create the tool chain library as subproject
 mctc_dep = dependency(
   'mctc-lib',
-  version: '>=0.4.1',
+  version: '>=0.5.1',
   fallback: ['mctc-lib', 'mctc_dep'],
   default_options: ['default_library=static'],
 )
@@ -55,6 +55,7 @@ lib_deps += mctc_dep
 # Create the TOML Fortran library as subproject
 tomlf_dep = dependency(
   'toml-f',
+  version: '>=0.4.3',
   fallback: ['toml-f', 'tomlf_dep'],
   default_options: ['default_library=static'],
 )
diff --git a/fpm.toml b/fpm.toml
index 7021bac1..04179988 100644
--- a/fpm.toml
+++ b/fpm.toml
@@ -9,7 +9,7 @@ keywords = ["dispersion-correction", "quantum-chemistry"]
 
 [dependencies]
 mctc-lib.git = "https://github.com/grimme-lab/mctc-lib"
-mctc-lib.tag = "v0.5.0"
+mctc-lib.tag = "v0.5.1"
 
 [dev-dependencies]
 mstore.git = "https://github.com/grimme-lab/mstore"
@@ -21,6 +21,7 @@ auto-tests = false
 [[executable]]
 name = "s-dftd3"
 dependencies.toml-f.git = "https://github.com/toml-f/toml-f"
+dependencies.toml-f.tag = "v0.4.3"
 
 [[test]]
 name = "tester"
diff --git a/subprojects/mctc-lib.wrap b/subprojects/mctc-lib.wrap
index 7ad22460..450de650 100644
--- a/subprojects/mctc-lib.wrap
+++ b/subprojects/mctc-lib.wrap
@@ -1,4 +1,4 @@
 [wrap-git]
 directory = mctc-lib
-url = https://github.com/thfroitzheim/mctc-lib
-revision = update-jonquil
+url = https://github.com/grimme-lab/mctc-lib
+revision = v0.5.1

From a85bbf088196a2150f63225156299590e0ef79b3 Mon Sep 17 00:00:00 2001
From: thfroitzheim <92028749+thfroitzheim@users.noreply.github.com>
Date: Mon, 10 Nov 2025 15:10:29 +0100
Subject: [PATCH 10/11] Increase gnu version

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

diff --git a/.github/workflows/build.yml b/.github/workflows/build.yml
index 62e6c006..d09dcc36 100644
--- a/.github/workflows/build.yml
+++ b/.github/workflows/build.yml
@@ -15,7 +15,7 @@ jobs:
         build: [meson, cmake, fpm]
         build-type: [debug]
         compiler: [gnu]
-        version: [10]
+        version: [12]
 
         include:
         - os: macos-15-intel
@@ -252,7 +252,7 @@ jobs:
       fail-fast: false
       matrix:
         os: [ubuntu-latest]
-        gcc_v: [10]
+        gcc_v: [12]
         python_v: ['3.8', '3.9', '3.10', '3.11', '3.12']
 
     env:

From 219ffeada9c819fc8588d40e925a7ade4b86e27d Mon Sep 17 00:00:00 2001
From: thfroitzheim <92028749+thfroitzheim@users.noreply.github.com>
Date: Mon, 10 Nov 2025 16:21:03 +0100
Subject: [PATCH 11/11] Change coverage install

---
 .github/workflows/build.yml | 6 ++++--
 1 file changed, 4 insertions(+), 2 deletions(-)

diff --git a/.github/workflows/build.yml b/.github/workflows/build.yml
index d09dcc36..e7b6aa82 100644
--- a/.github/workflows/build.yml
+++ b/.github/workflows/build.yml
@@ -267,7 +267,7 @@ jobs:
     - name: Checkout code
       uses: actions/checkout@v4
 
-    - run: pip3 install coverage
+    #- run: pip3 install coverage
 
     - name: Install dependencies
       uses: mamba-org/setup-micromamba@v1
@@ -275,6 +275,8 @@ jobs:
         environment-file: assets/ci/python-env.yaml
         create-args: |
           python=${{ matrix.python_v }}
+          
+    - run: python -m pip install --upgrade pip && python -m pip install coverage
 
     - name: Install GCC (OSX)
       if: ${{ contains(matrix.os, 'macos') }}
@@ -309,7 +311,7 @@ jobs:
         cp assets/parameters.toml python/dftd3
 
     - name: Install Python extension module (pip)
-      run: pip3 install . -vv
+      run: python3 -m pip install . -vv
       working-directory: python
       env:
         PKG_CONFIG_PATH: ${{ env.PKG_CONFIG_PATH }}:${{ env.DFTD3_PREFIX }}/lib/pkgconfig