diff --git a/CMakeLists.txt b/CMakeLists.txt index f7180135..8bce26c2 100644 --- a/CMakeLists.txt +++ b/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" ) diff --git a/fpm.toml b/fpm.toml index 61be843a..5f5a2eb4 100644 --- a/fpm.toml +++ b/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"] diff --git a/meson.build b/meson.build index 5368e157..481015fd 100644 --- a/meson.build +++ b/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: [ diff --git a/python/README.rst b/python/README.rst index 867c0ede..170a12f4 100644 --- a/python/README.rst +++ b/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 diff --git a/python/dftd3/__init__.py b/python/dftd3/__init__.py index e1cf774e..da961c13 100644 --- a/python/dftd3/__init__.py +++ b/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" diff --git a/python/dftd3/interface.py b/python/dftd3/interface.py index 4a5f7a06..3e4357f3 100644 --- a/python/dftd3/interface.py +++ b/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] diff --git a/python/dftd3/meson.build b/python/dftd3/meson.build index e18fe2d3..8a0c25d0 100644 --- a/python/dftd3/meson.build +++ b/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 diff --git a/python/dftd3/test_qcschema.py b/python/dftd3/test_qcschema.py index 9df1245a..0a865aaf 100644 --- a/python/dftd3/test_qcschema.py +++ b/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", }, diff --git a/python/setup.cfg b/python/setup.cfg index 471755ba..66305e46 100644 --- a/python/setup.cfg +++ b/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 diff --git a/src/dftd3/version.f90 b/src/dftd3/version.f90 index 3aeea599..0c1d4fd6 100644 --- a/src/dftd3/version.f90 +++ b/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