Bump to verson 0.5.1

- allow renaming of key-value arguments in Python API
- actually install files for QCSchema support

Author: awvwgk

CMakeLists.txt

@@ -19,7 +19,7 @@ cmake_minimum_required(VERSION 3.14)
 project(
   "s-dftd3"
   LANGUAGES "Fortran"
-  VERSION "0.5.0"
+  VERSION "0.5.1"
   DESCRIPTION "Simple reimplementation of the DFT-D3 dispersion model"
 )
 

fpm.toml

@@ -1,5 +1,5 @@
 name = "s-dftd3"
-version = "0.5.0"
+version = "0.5.1"
 license = "LGPL-3.0-or-later"
 maintainer = ["@awvwgk"]
 author = ["Sebastian Ehlert"]

meson.build

@@ -17,7 +17,7 @@
 project(
   's-dftd3',
   'fortran',
-  version: '0.5.0',
+  version: '0.5.1',
   license: 'LGPL-3.0-or-later',
   meson_version: '>=0.55',
   default_options: [

python/README.rst

@@ -98,7 +98,7 @@ Now you are ready to use ``dftd3``, check if you can import it with
    >>> import dftd3
    >>> from dftd3.libdftd3 import get_api_version
    >>> get_api_version()
-   '0.5.0'
+   '0.5.1'
 
 
 Building the extension module

python/dftd3/__init__.py

@@ -18,4 +18,4 @@
 # make sure we have a CFFI available
 import cffi
 
-__version__ = "0.5.0"
+__version__ = "0.5.1"

python/dftd3/interface.py

@@ -214,6 +214,7 @@ class RationalDampingParam(DampingParam):
     """
 
     def __init__(self, **kwargs):
+        _rename_kwargs(kwargs, "alpha6", "alp")
         DampingParam.__init__(self, **kwargs)
 
     @staticmethod
@@ -247,6 +248,9 @@ class ZeroDampingParam(DampingParam):
     """
 
     def __init__(self, **kwargs):
+        _rename_kwargs(kwargs, "sr6", "rs6")
+        _rename_kwargs(kwargs, "sr8", "rs8")
+        _rename_kwargs(kwargs, "alpha6", "alp")
         DampingParam.__init__(self, **kwargs)
 
     @staticmethod
@@ -281,6 +285,7 @@ class ModifiedRationalDampingParam(DampingParam):
     """
 
     def __init__(self, **kwargs):
+        _rename_kwargs(kwargs, "alpha6", "alp")
         DampingParam.__init__(self, **kwargs)
 
     @staticmethod
@@ -315,6 +320,10 @@ class ModifiedZeroDampingParam(DampingParam):
     """
 
     def __init__(self, **kwargs):
+        _rename_kwargs(kwargs, "sr6", "rs6")
+        _rename_kwargs(kwargs, "sr8", "rs8")
+        _rename_kwargs(kwargs, "alpha6", "alp")
+        _rename_kwargs(kwargs, "beta", "bet")
         DampingParam.__init__(self, **kwargs)
 
     @staticmethod
@@ -350,6 +359,8 @@ class OptimizedPowerDampingParam(DampingParam):
     """
 
     def __init__(self, **kwargs):
+        _rename_kwargs(kwargs, "alpha6", "alp")
+        _rename_kwargs(kwargs, "beta", "bet")
         DampingParam.__init__(self, **kwargs)
 
     @staticmethod
@@ -464,3 +475,9 @@ def _ref(ctype, value):
     ref = library.ffi.new(ctype + "*")
     ref[0] = value
     return ref
+
+
+def _rename_kwargs(kwargs, old_name, new_name):
+    if old_name in kwargs and new_name not in kwargs:
+        kwargs[new_name] = kwargs[old_name]
+        del kwargs[old_name]

python/dftd3/meson.build

@@ -61,9 +61,11 @@ if install
     'library.py',
     'interface.py',
     'parameters.py',
+    'qcschema.py',
     'test_library.py',
     'test_interface.py',
     'test_parameters.py',
+    'test_qcschema.py',
     subdir: 'dftd3',
   )
 endif

python/dftd3/test_qcschema.py

@@ -190,8 +190,9 @@ def test_gradient_tpss_d3zero():
         },
         keywords={
             "params_tweaks": {
-                "rs6": 1.166,
+                "sr6": 1.166,
                 "s8": 1.105,
+                "alpha6": 14.0,
             },
             "level_hint": "d3zero",
         },

python/setup.cfg

@@ -1,6 +1,6 @@
 [metadata]
 name = dftd3-python
-version = 0.5.0
+version = 0.5.1
 desciption = Python API of the DFT-D3 project
 long_desciption = file: README.rst
 long_description_content_type = text/x-rst

src/dftd3/version.f90

@@ -24,10 +24,10 @@ module dftd3_version
 
 
    !> String representation of the s-dftd3 version
-   character(len=*), parameter :: dftd3_version_string = "0.5.0"
+   character(len=*), parameter :: dftd3_version_string = "0.5.1"
 
    !> Numeric representation of the s-dftd3 version
-   integer, parameter :: dftd3_version_compact(3) = [0, 5, 0]
+   integer, parameter :: dftd3_version_compact(3) = [0, 5, 1]
 
 
 contains