From b554ed366d51c7adbcf49902e1f7a84cb9d87c7d Mon Sep 17 00:00:00 2001
From: Copilot <198982749+Copilot@users.noreply.github.com>
Date: Thu, 18 Jun 2026 09:38:58 +0200
Subject: [PATCH 1/2] fix: convert ASE unit constants to float to fix broken
 arithmetic (#373)

---
 python/dftd4/ase.py | 5 ++++-
 1 file changed, 4 insertions(+), 1 deletion(-)

diff --git a/python/dftd4/ase.py b/python/dftd4/ase.py
index f0d68439..2bd545cd 100644
--- a/python/dftd4/ase.py
+++ b/python/dftd4/ase.py
@@ -101,7 +101,10 @@
     all_changes,
 )
 from ase.calculators.mixing import SumCalculator
-from ase.units import Bohr, Hartree
+from ase.units import Bohr as _Bohr, Hartree as _Hartree
+
+Bohr = float(_Bohr)
+Hartree = float(_Hartree)
 
 from .interface import DampingParam, DispersionModel
 

From 3f40e365c856b75a2c82adf8fa2f5459e6b8aa44 Mon Sep 17 00:00:00 2001
From: Sebastian Ehlert <28669218+awvwgk@users.noreply.github.com>
Date: Thu, 18 Jun 2026 10:01:55 +0200
Subject: [PATCH 2/2] Fix readthedocs build (#374)

---
 doc/conf.py         | 4 ++--
 python/dftd4/ase.py | 5 +----
 2 files changed, 3 insertions(+), 6 deletions(-)

diff --git a/doc/conf.py b/doc/conf.py
index 31770efd..98892010 100644
--- a/doc/conf.py
+++ b/doc/conf.py
@@ -8,7 +8,7 @@
 
 project = "DFT-D4"
 author = "Grimme group"
-copyright = f"2017–2024 {author}"
+copyright = f"2017–2026 {author}"
 
 extensions = [
     "sphinx_copybutton",
@@ -44,7 +44,7 @@
 templates_path = ["_templates"]
 
 autodoc_typehints = "none"
-autodoc_mock_imports = ["dftd4.library", "numpy", "ase", "qcelemental", "pyscf"]
+autodoc_mock_imports = ["dftd4.library"]
 autosummary_generate = True
 napoleon_google_docstring = False
 napoleon_use_param = False
diff --git a/python/dftd4/ase.py b/python/dftd4/ase.py
index 2bd545cd..f0d68439 100644
--- a/python/dftd4/ase.py
+++ b/python/dftd4/ase.py
@@ -101,10 +101,7 @@
     all_changes,
 )
 from ase.calculators.mixing import SumCalculator
-from ase.units import Bohr as _Bohr, Hartree as _Hartree
-
-Bohr = float(_Bohr)
-Hartree = float(_Hartree)
+from ase.units import Bohr, Hartree
 
 from .interface import DampingParam, DispersionModel