Read parameters from TOML file

.pre-commit-config.yaml

@@ -19,7 +19,7 @@ ci:
 
 repos:
   - repo: https://github.com/pre-commit/pre-commit-hooks
-    rev: v4.6.0
+    rev: v5.0.0
     hooks:
       - id: trailing-whitespace
       - id: end-of-file-fixer
@@ -31,7 +31,7 @@ repos:
         language_version: python3
 
   - repo: https://github.com/asottile/setup-cfg-fmt
-    rev: v2.5.0
+    rev: v2.7.0
     hooks:
       - id: setup-cfg-fmt
         args:
@@ -44,7 +44,7 @@ repos:
           ]
 
   - repo: https://github.com/asottile/pyupgrade
-    rev: v3.17.0
+    rev: v3.19.0
     hooks:
       - id: pyupgrade
         args: [--py37-plus, --keep-runtime-typing]
@@ -57,15 +57,15 @@ repos:
         args: ["--profile", "black", "--filter-files"]
 
   - repo: https://github.com/psf/black
-    rev: 24.8.0
+    rev: 24.10.0
     hooks:
       - id: black
-        stages: [commit]
+        stages: [pre-commit]
 
   - repo: https://github.com/pre-commit/mirrors-mypy
-    rev: v1.11.2
+    rev: v1.13.0
     hooks:
       - id: mypy
-        additional_dependencies: [types-all]
+        # additional_dependencies: [types-all]
         args: [--config-file=pyproject.toml, --ignore-missing-imports]
         exclude: "test|examples/|test/conftest.py"

README.md

@@ -217,6 +217,9 @@ param = {
     "a2": positions.new_tensor(4.60230534),
 }
 
+# parameters can also be obtained using the functional name:
+# param = d4.get_params("tpssh")
+
 energy = d4.dftd4(numbers, positions, charge, param)
 torch.set_printoptions(precision=10)
 print(energy)

docs/index.rst

@@ -106,6 +106,9 @@ The following example shows how to calculate the DFT-D4 dispersion energy for a
         "a2": positions.new_tensor(4.60230534),
     }
 
+    # parameters can also be obtained using the functional name:
+    # param = d4.get_params("tpssh")
+
     energy = d4.dftd4(numbers, positions, charge, param)
     torch.set_printoptions(precision=10)
     print(energy)

environment.yaml

@@ -25,3 +25,4 @@ dependencies:
   - pytorch>=1.11.0,<2.5
   - tad-mctc
   - tad-multicharge
+  - tomli

pyproject.toml

@@ -48,4 +48,4 @@ plugins = ["covdefaults"]
 source = ["./src"]
 
 [tool.coverage.report]
-fail_under = 90
+fail_under = 95

setup.cfg

@@ -33,6 +33,7 @@ install_requires =
     numpy<2
     tad-mctc
     tad-multicharge
+    tomli
     torch>=1.11,<2.5
     typing-extensions
 python_requires = >=3.8, <3.13
@@ -64,5 +65,6 @@ tox =
 [options.package_data]
 tad_dftd4 =
     py.typed
+    parameters.toml
     **/*.npy
     **/*.npz

src/tad_dftd4/__init__.py

@@ -90,6 +90,7 @@
 
 from . import cutoff, damping, data, disp, model, ncoord, typing
 from .__version__ import __version__
+from .damping import get_params
 from .disp import dftd4
 
 __all__ = [
@@ -99,6 +100,7 @@
     "data",
     "dftd4",
     "disp",
+    "get_params",
     "model",
     "ncoord",
     "typing",

src/tad_dftd4/damping/__init__.py

@@ -21,4 +21,5 @@
 Available damping schemes for two- and three-body dispersion terms.
 """
 from .atm import *
+from .parameters import *
 from .rational import *

src/tad_dftd4/damping/parameters/__init__.py

@@ -0,0 +1,23 @@
+# This file is part of tad-dftd4.
+#
+# SPDX-Identifier: Apache-2.0
+# Copyright (C) 2024 Grimme Group
+#
+# Licensed under the Apache License, Version 2.0 (the "License");
+# you may not use this file except in compliance with the License.
+# You may obtain a copy of the License at
+#
+#     http://www.apache.org/licenses/LICENSE-2.0
+#
+# Unless required by applicable law or agreed to in writing, software
+# distributed under the License is distributed on an "AS IS" BASIS,
+# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
+# See the License for the specific language governing permissions and
+# limitations under the License.
+"""
+Damping Parameters
+==================
+
+Access damping parameters for all supported DFAs.
+"""
+from .read import *