Allow to add DFTD4 to other ASE calculators (#97)

awvwgk · web-flow · commit 3e16f9ffd6b6 · 2021-05-03T09:31:36.000+02:00
- bump version number to 3.2.0
diff --git a/fpm.toml b/fpm.toml
@@ -1,5 +1,5 @@
 name = "dftd4"
-version = "3.1.0"
+version = "3.2.0"
 license = "LGPL-3.0-or-later"
 maintainer = ["@awvwgk"]
 author = ["Eike Caldeweyher", "Sebastian Ehlert", "Stefan Grimme"]
diff --git a/meson.build b/meson.build
@@ -17,7 +17,7 @@
 project(
   'dftd4',
   'fortran',
-  version: '3.1.0',
+  version: '3.2.0',
   license: 'LGPL-3.0-or-later',
   meson_version: '>=0.53',
   default_options: [
diff --git a/python/README.rst b/python/README.rst
@@ -125,6 +125,23 @@ To use the ``DFTD4`` calculator as dispersion correction the calculator can be c
    >>> atoms = molecule('H2O')
    >>> atoms.calc = SumCalculator([DFTD4(method="PBE"), NWChem(xc="PBE")])
 
+For convenience ``DFTD4`` allows to combine itself with another calculator by using the ``add_calculator`` method which returns a SumCalculator:
+
+.. code:: python
+
+   >>> from ase.build import molecule
+   >>> from ase.calculators.emt import EMT
+   >>> from dftd4.ase import DFTD4
+   >>> atoms = molecule("C60")
+   >>> atoms.calc = DFTD4(method="pbe").add_calculator(EMT())
+   >>> atoms.get_potential_energy()
+   6.348142387048062
+   >>> [calc.get_potential_energy() for calc in atoms.calc.calcs]
+   [-6.015477436263984, 12.363619823312046]
+
+The individual contributions are available by iterating over the list of calculators in ``calc.calcs``.
+Note that ``DFTD4`` will always place itself as first calculator in the list.
+
 
 Installing
 ~~~~~~~~~~
@@ -154,7 +171,7 @@ 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()
-   '3.0.0'
+   '3.2.0'
 
 
 Building the extension module
diff --git a/python/dftd4/__init__.py b/python/dftd4/__init__.py
@@ -18,4 +18,4 @@
 # make sure we have a CFFI available
 import cffi
 
-__version__ = "3.1.0"
+__version__ = "3.2.0"
diff --git a/python/dftd4/ase.py b/python/dftd4/ase.py
@@ -34,9 +34,30 @@
  Keyword                  Default      Description
 ======================== ============ ============================================
  method                   None         Method to calculate dispersion for
+ params_tweaks            None        Optional dict with the damping parameters
  cache_api                True         Reuse generate API objects (recommended)
 ======================== ============ ============================================
 
+The params_tweaks dict contains the damping parameters, at least s8, a1 and a2
+must be provided
+
+======================== =========== ============================================
+ Tweakable parameter      Default     Description
+======================== =========== ============================================
+ s6                       1.0         Scaling of the dipole-dipole dispersion
+ s8                       None        Scaling of the dipole-quadrupole dispersion
+ s9                       1.0         Scaling of the three-body dispersion energy
+ a1                       None        Scaling of the critical radii
+ a2                       None        Offset of the critical radii
+ alp                      16.0        Exponent of the zero damping (ATM only)
+======================== =========== ============================================
+
+Either method or s8, a1 and a2 must be provided, s9 can be used to overwrite
+the ATM scaling if the method is provided in the model.
+Disabling the three-body dispersion (s9=0.0) changes the internal selection rules
+for damping parameters of a given method and prefers special two-body only
+damping parameters if available!
+
 Example
 -------
 >>> from ase.build import molecule
@@ -69,6 +90,7 @@
     CalculationFailed,
     all_changes,
 )
+from ase.calculators.mixing import SumCalculator
 from ase.atoms import Atoms
 from ase.units import Hartree, Bohr
 
@@ -102,6 +124,9 @@ def __init__(
 
         Calculator.__init__(self, atoms=atoms, **kwargs)
 
+    def add_calculator(self, other: Calculator) -> Calculator:
+        return SumCalculator([self, other])
+
     def set(self, **kwargs) -> dict:
         """Set new parameters to dftd4"""
 
diff --git a/python/dftd4/libdftd4.py b/python/dftd4/libdftd4.py
@@ -25,7 +25,7 @@
 -------
 >>> from dftd4.libdftd4 import get_api_version
 >>> get_api_version()
-'3.0.0'
+'3.2.0'
 """
 
 try:
diff --git a/python/dftd4/test_ase.py b/python/dftd4/test_ase.py
@@ -16,6 +16,7 @@
 
 from dftd4.ase import DFTD4
 from ase.build import molecule
+from ase.calculators.emt import EMT
 from pytest import approx, raises
 import numpy as np
 
@@ -41,10 +42,14 @@ def test_ase_scand4():
     atoms = molecule("methylenecyclopropane")
     atoms.calc = DFTD4(method="SCAN")
 
-    print(atoms.get_forces())
     assert approx(atoms.get_potential_energy(), abs=thr) == -0.021665446836610567
     assert approx(atoms.get_forces(), abs=thr) == forces
 
+    atoms.calc = DFTD4(method="SCAN").add_calculator(EMT())
+    assert approx(atoms.get_potential_energy(), abs=thr) == 3.6624398683434225
+    energies = [calc.get_potential_energy() for calc in atoms.calc.calcs]
+    assert approx(energies, abs=thr) == [-0.021665446836610563, 3.684105315180033]
+
 
 def test_ase_tpssd4():
     thr = 1.0e-6
@@ -69,6 +74,10 @@ def test_ase_tpssd4():
     atoms = molecule("C2H6CHOH")
     atoms.calc = DFTD4(method="TPSS")
 
-    print(atoms.get_forces())
     assert approx(atoms.get_potential_energy(), abs=thr) == -0.24206732765720423
     assert approx(atoms.get_forces(), abs=thr) == forces
+
+    atoms.calc = DFTD4(method="TPSS").add_calculator(EMT())
+    assert approx(atoms.get_potential_energy(), abs=thr) == 4.864016486351274
+    energies = [calc.get_potential_energy() for calc in atoms.calc.calcs]
+    assert approx(energies, abs=thr) == [-0.24206732765720396, 5.106083814008478]
diff --git a/python/meson.build b/python/meson.build
@@ -27,7 +27,7 @@ project(
 )
 install = true
 
-dftd4_dep = dependency('dftd4', version: '>=3.1.0')
+dftd4_dep = dependency('dftd4', version: '>=3.2.0')
 dftd4_header = files('..'/'include'/'dftd4.h')
 
 subdir('dftd4')
diff --git a/python/setup.cfg b/python/setup.cfg
@@ -1,6 +1,6 @@
 [metadata]
 name = dftd4-python
-version = 3.1.0
+version = 3.2.0
 desciption = Python API of the DFT-D4 project
 long_desciption = file: README.rst
 long_description_content_type = text/x-rst
diff --git a/src/dftd4/version.f90 b/src/dftd4/version.f90
@@ -24,10 +24,10 @@ module dftd4_version
 
 
    !> String representation of the dftd4 version
-   character(len=*), parameter :: dftd4_version_string = "3.1.0"
+   character(len=*), parameter :: dftd4_version_string = "3.2.0"
 
    !> Numeric representation of the dftd4 version
-   integer, parameter :: dftd4_version_compact(3) = [3, 1, 0]
+   integer, parameter :: dftd4_version_compact(3) = [3, 2, 0]
 
 
 contains

Original file line number	Diff line number	Diff line change
`@@ -27,7 +27,7 @@ project(`
`27`	`27`	`)`
`28`	`28`	`install = true`
`29`	`29`
`30`		`-dftd4_dep = dependency('dftd4', version: '>=3.1.0')`
	`30`	`+dftd4_dep = dependency('dftd4', version: '>=3.2.0')`
`31`	`31`	`dftd4_header = files('..'/'include'/'dftd4.h')`
`32`	`32`
`33`	`33`	`subdir('dftd4')`