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Merged
pull merged 2 commits into from
May 4, 2026
Merged

[pull] main from dftd4:main #152

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c7a0062
Fix gradient for ATM contribution (#359)
awvwgk May 4, 2026
6b80189
Update to version 4.1.1 (#360)
awvwgk May 4, 2026
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4 changes: 2 additions & 2 deletions .github/workflows/fortran-build.yml
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Expand Up @@ -299,7 +299,7 @@ jobs:
--no-rebuild
--num-processes 1
--suite dftd4
-t 2
-t 10
env:
OMP_NUM_THREADS: 1,2,1
BUILD_DIR: ${{ env.BUILD_DIR }}
Expand All @@ -313,7 +313,7 @@ jobs:
--no-rebuild
--num-processes 1
--suite dftd4
-t 2
-t 10
--benchmark
env:
BUILD_DIR: ${{ env.BUILD_DIR }}
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2 changes: 1 addition & 1 deletion CMakeLists.txt
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Expand Up @@ -19,7 +19,7 @@ cmake_minimum_required(VERSION 3.14)
project(
"dftd4"
LANGUAGES "Fortran"
VERSION "4.1.0"
VERSION "4.1.1"
DESCRIPTION "Generally Applicable Atomic-Charge Dependent London Dispersion Correction"
)

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6 changes: 3 additions & 3 deletions README.md
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Expand Up @@ -338,13 +338,13 @@ pkg-config --modversion dftd4

If your ``dftd4`` installation is not findable, you have to update your environment variables.
One option is to provide a module file for your ``dftd4`` installation.
The example module file below can be placed in your ``MODULEPATH`` to provide access to an installation in ``~/opt/dftd4/4.1.0``.
The example module file below can be placed in your ``MODULEPATH`` to provide access to an installation in ``~/opt/dftd4/4.1.1``.
Retry the above comment after loading the ``dftd4`` module and adjust the module file until ``pkg-config`` finds your installation.

```lua
-- dftd4/4.1.0.lua
-- dftd4/4.1.1.lua
local name = "dftd4"
local version = "4.1.0"
local version = "4.1.1"
local prefix = pathJoin(os.getenv("HOME"), "opt", name, version)
local libdir = "lib" -- or lib64

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6 changes: 3 additions & 3 deletions doc/recipe/vasp.rst
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Expand Up @@ -18,14 +18,14 @@ After you completed the installation of ``dftd4``, make sure it is findable by `

If your ``dftd4`` installation is not findable, you have to update your environment variables.
One option is to provide a module file for your ``dftd4`` installation.
The example module file below can be placed in your ``MODULEPATH`` to provide access to an installation in ``~/opt/dftd4/4.1.0``.
The example module file below can be placed in your ``MODULEPATH`` to provide access to an installation in ``~/opt/dftd4/4.1.1``.
Retry the above comment after loading the ``dftd4`` module and adjust the module file until ``pkg-config`` finds your installation.

.. code-block:: lua

-- dftd4/4.1.0.lua
-- dftd4/4.1.1.lua
local name = "dftd4"
local version = "4.1.0"
local version = "4.1.1"
local prefix = pathJoin(os.getenv("HOME"), "opt", name, version)
local libdir = "lib" -- or lib64

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2 changes: 1 addition & 1 deletion fpm.toml
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@@ -1,5 +1,5 @@
name = "dftd4"
version = "4.1.0"
version = "4.1.1"
license = "LGPL-3.0-or-later"
maintainer = ["@awvwgk"]
author = ["Eike Caldeweyher", "Sebastian Ehlert", "Stefan Grimme"]
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2 changes: 1 addition & 1 deletion meson.build
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Expand Up @@ -17,7 +17,7 @@
project(
'dftd4',
'fortran',
version: '4.1.0',
version: '4.1.1',
license: 'LGPL-3.0-or-later',
meson_version: '>=0.55,!=1.8.0',
default_options: [
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2 changes: 1 addition & 1 deletion python/README.rst
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Expand Up @@ -239,7 +239,7 @@ Now you are ready to use ``dftd4``, check if you can import it with
>>> import dftd4
>>> from dftd4.libdftd4 import get_api_version
>>> get_api_version()
'4.1.0'
'4.1.1'


Building the extension module
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2 changes: 1 addition & 1 deletion python/dftd4/__init__.py
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Expand Up @@ -18,4 +18,4 @@
# make sure we have a CFFI available
import cffi

__version__ = "4.1.0"
__version__ = "4.1.1"
2 changes: 1 addition & 1 deletion python/dftd4/library.py
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Expand Up @@ -25,7 +25,7 @@
-------
>>> from dftd4.library import get_api_version
>>> get_api_version()
'4.1.0'
'4.1.1'
"""

import functools
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4 changes: 2 additions & 2 deletions python/ffibuilder.py
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Expand Up @@ -59,9 +59,9 @@
raise ModuleNotFoundError(
"Unable to find pkg-config package 'dftd4'"
)
if pkgconfig.installed(library, "< 3.0"):
if pkgconfig.installed(library, "< 4.0"):
raise RuntimeError(
"Installed 'dftd4' version is too old, 3.0 or newer is required"
"Installed 'dftd4' version is too old, 4.0 or newer is required"
)

kwargs = pkgconfig.parse(library)
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2 changes: 1 addition & 1 deletion python/meson.build
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Expand Up @@ -19,7 +19,7 @@
project(
'dftd4',
'c',
version: '4.1.0',
version: '4.1.1',
license: 'LGPL-3.0-or-later',
meson_version: '>=0.55,!=1.8.0',
default_options: [
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3 changes: 2 additions & 1 deletion python/pyproject.toml
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Expand Up @@ -9,7 +9,7 @@ build-backend = "mesonpy"

[project]
name = "dftd4"
version = "4.1.0"
version = "4.1.1"
description = "Python API of the DFT-D4 project"
readme = "README.rst"
license.text = "LGPL-3.0-or-later"
Expand All @@ -25,6 +25,7 @@ classifiers = [
"Programming Language :: Python :: 3.11",
"Programming Language :: Python :: 3.12",
"Programming Language :: Python :: 3.13",
"Programming Language :: Python :: 3.14",
"Topic :: Scientific/Engineering :: Chemistry",
"Topic :: Scientific/Engineering :: Physics",
]
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9 changes: 6 additions & 3 deletions src/dftd4/damping/atm.f90
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Expand Up @@ -367,9 +367,12 @@ subroutine get_atm_dispersion_derivs(mol, trans, cutoff, s9, a1, a2, alp, r4r2,
energy_local(jat) = energy_local(jat) - dE_third
energy_local(kat) = energy_local(kat) - dE_third

gradient_local(:, iat) = gradient_local(:, iat) - dGij - dGik
gradient_local(:, jat) = gradient_local(:, jat) + dGij - dGjk
gradient_local(:, kat) = gradient_local(:, kat) + dGik + dGjk
gradient_local(:, iat) = gradient_local(:, iat) &
& - (dGij + dGik) * triple
gradient_local(:, jat) = gradient_local(:, jat) &
& + (dGij - dGjk) * triple
gradient_local(:, kat) = gradient_local(:, kat) &
& + (dGik + dGjk) * triple

dS(:, :) = spread(dGij, 1, 3) * spread(vij, 2, 3)&
& + spread(dGik, 1, 3) * spread(vik, 2, 3)&
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4 changes: 2 additions & 2 deletions src/dftd4/version.f90
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Expand Up @@ -24,10 +24,10 @@ module dftd4_version


!> String representation of the dftd4 version
character(len=*), parameter :: dftd4_version_string = "4.1.0"
character(len=*), parameter :: dftd4_version_string = "4.1.1"

!> Numeric representation of the dftd4 version
integer, parameter :: dftd4_version_compact(3) = [4, 1, 0]
integer, parameter :: dftd4_version_compact(3) = [4, 1, 1]


contains
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37 changes: 37 additions & 0 deletions test/unit/test_periodic.f90
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Expand Up @@ -48,7 +48,9 @@ subroutine collect_periodic(testsuite)
& new_unittest("BLYP-D4", test_blypd4_adaman), &
& new_unittest("BLYP-D4S", test_blypd4s_adaman), &
& new_unittest("TPSS-D4", test_tpssd4_ammonia), &
& new_unittest("TPSS-D4+ATM", test_tpssd4atm_ammonia), &
& new_unittest("TPSS-D4S", test_tpssd4s_ammonia), &
& new_unittest("TPSS-D4S+ATM", test_tpssd4satm_ammonia), &
& new_unittest("SCAN-D4", test_scand4_anthracene), &
& new_unittest("SCAN-D4S", test_scand4s_anthracene) &
& ]
Expand Down Expand Up @@ -285,6 +287,41 @@ subroutine test_tpssd4s_ammonia(error)
end subroutine test_tpssd4s_ammonia


subroutine test_tpssd4atm_ammonia(error)

!> Error handling
type(error_type), allocatable, intent(out) :: error

type(structure_type) :: mol
type(d4_model) :: d4
type(rational_damping_param) :: param = rational_damping_param(&
& s6 = 1.0_wp, s9 = 1.0_wp, alp = 16.0_wp, &
& s8 = 1.76596355_wp, a1 = 0.42822303_wp, a2 = 4.54257102_wp )

call get_structure(mol, "X23", "ammonia")
call new_d4_model(error, d4, mol)
call test_numgrad(error, mol, d4, param)

end subroutine test_tpssd4atm_ammonia

subroutine test_tpssd4satm_ammonia(error)

!> Error handling
type(error_type), allocatable, intent(out) :: error

type(structure_type) :: mol
type(d4s_model) :: d4s
type(rational_damping_param) :: param = rational_damping_param(&
& s6 = 1.0_wp, s9 = 1.0_wp, alp = 16.0_wp, &
& s8 = 1.76596355_wp, a1 = 0.42822303_wp, a2 = 4.54257102_wp )

call get_structure(mol, "X23", "ammonia")
call new_d4s_model(error, d4s, mol)
call test_numgrad(error, mol, d4s, param)

end subroutine test_tpssd4satm_ammonia


subroutine test_scand4_anthracene(error)

!> Error handling
Expand Down
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