Merge pull request #142 from dftlibs/prepare-v2.1.0

Prepare release 2.1.0

Author: bast

CHANGELOG.md

@@ -1,12 +1,16 @@
 # Change Log
 
-### Added
+## [Version 2.1.0] - 2020-09-18
 
+- Many new functionals in the SCAN family have been added. Thanks to James
+  Furness for the contribution.
+  See [PR #140](https://github.com/dftlibs/xcfun/pull/140)
+- The library is now available both as a Spack and a Conda package.
 - The library can now be _natively_ compiled on Linux, macOS, and Windows.
 
 ### Changed
 
-- **BREAKING** CMake >= 3.14 is required to configure the code. 
+- **BREAKING** CMake >= 3.14 is required to configure the code.
 
 ## [Version 2.0.2] - 2020-07-15
 
@@ -122,6 +126,7 @@ modernize the library. See the [migration guide](https://xcfun.readthedocs.io/en
 - **BREAKING** The Fortran interface is no longer build with the code, but
   shipped as a separate file to be compiled within your own Fortran code.
 
+[Version 2.1.0]: https://github.com/dftlibs/xcfun/compare/v2.0.2...v2.1.0
 [Version 2.0.2]: https://github.com/dftlibs/xcfun/compare/v2.0.1...v2.0.2
 [Version 2.0.1]: https://github.com/dftlibs/xcfun/compare/v2.0.0...v2.0.1
 [Version 2.0.0]: https://github.com/dftlibs/xcfun/compare/v2.0.0a7...v2.0.0

README.md

@@ -3,10 +3,6 @@
 [![GitHub license](https://img.shields.io/github/license/dftlibs/xcfun.svg?style=flat-square)](https://github.com/dftlibs/xcfun/blob/master/LICENSE.md)
 [![DOI](https://zenodo.org/badge/DOI/10.5281/zenodo.3576419.svg)](https://doi.org/10.5281/zenodo.3576419)
 
-[![GitHub issues](https://img.shields.io/github/issues/dftlibs/xcfun.svg?style=flat-square)](https://github.com/dftlibs/xcfun/issues)
-[![GitHub forks](https://img.shields.io/github/forks/dftlibs/xcfun.svg?style=flat-square)](https://github.com/dftlibs/xcfun/network)
-[![GitHub stars](https://img.shields.io/github/stars/dftlibs/xcfun.svg?style=flat-square)](https://github.com/dftlibs/xcfun/stargazers)
-
 # XCFun: A library of exchange-correlation functionals with arbitrary-order derivatives
 
 Copyright Ulf Ekström and [contributors](.zenodo.json) 2009-2020.
@@ -23,4 +19,6 @@ XCFun is licensed under version 2.0 of the Mozilla Public License
 
 The documentation is available at https://xcfun.readthedocs.io.
 
-XCFun can now be installed in a [Spack](https://spack.io) environment: https://xcfun.readthedocs.io/en/latest/using.html#installing-using-spack
+XCFun can be installed with popular package managers:
+  - [Spack](https://spack.io): https://xcfun.readthedocs.io/en/latest/using.html#installing-using-spack
+  - [Conda](https://docs.conda.io): https://xcfun.readthedocs.io/en/latest/using.html#installing-using-conda

cmake/custom/xcfun.cmake

@@ -23,10 +23,10 @@ if(DEFINED XCFUN_MAX_ORDER AND XCFUN_MAX_ORDER LESS 3)
   set(XCFUN_MAX_ORDER 6 CACHE STRING "Maximum order of derivatives of the exchange-correlation kernel" FORCE)
 endif()
 
-set(PROJECT_VERSION 2.0.2)
+set(PROJECT_VERSION 2.1.0)
 set(PROJECT_VERSION_MAJOR 2)
-set(PROJECT_VERSION_MINOR 0)
-set(PROJECT_VERSION_PATCH 2)
+set(PROJECT_VERSION_MINOR 1)
+set(PROJECT_VERSION_PATCH 0)
 
 set(CMAKECONFIG_INSTALL_DIR share/cmake/${PROJECT_NAME} CACHE PATH "Installation directory for CMake files")
 

docs/conf.py

@@ -25,7 +25,7 @@
 author = 'Ulf Ekström and contributors'
 
 # The full version, including alpha/beta/rc tags
-release = '2.0.2'
+release = '2.1.0'
 
 # -- General configuration ---------------------------------------------------
 

docs/using.rst

@@ -32,6 +32,18 @@ XCFun can be installed in a `Spack
   spack install xcfun
 
 
+Installing using Conda
+----------------------
+
+XCFun can be installed in a `Conda
+<https://docs.conda.io/>`_ environment with::
+
+  conda create -n myenv xcfun -c conda-forge
+  conda activate myenv
+
+The package is built with derivatives up to 8th order and includes the Python bindings.
+
+
 .. _integration:
 
 Integration with your build system

examples/CXX_host/CMakeLists.txt

@@ -16,7 +16,7 @@ else()
   FetchContent_Declare(xcfun_sources
     QUIET
     URL
-      https://github.com/dftlibs/xcfun/archive/v2.0.2.tar.gz
+      https://github.com/dftlibs/xcfun/archive/v2.1.0.tar.gz
     )
 
   FetchContent_GetProperties(xcfun_sources)

examples/C_host/CMakeLists.txt

@@ -16,7 +16,7 @@ else()
   FetchContent_Declare(xcfun_sources
     QUIET
     URL
-      https://github.com/dftlibs/xcfun/archive/v2.0.2.tar.gz
+      https://github.com/dftlibs/xcfun/archive/v2.1.0.tar.gz
     )
 
   FetchContent_GetProperties(xcfun_sources)

examples/Fortran_host/CMakeLists.txt

@@ -12,7 +12,7 @@ else()
   FetchContent_Declare(xcfun_sources
     QUIET
     URL
-      https://github.com/dftlibs/xcfun/archive/v2.0.2.tar.gz
+      https://github.com/dftlibs/xcfun/archive/v2.1.0.tar.gz
     )
 
   FetchContent_GetProperties(xcfun_sources)

src/version_info.hpp

@@ -16,8 +16,8 @@
 
 namespace xcfun {
 constexpr auto PROJECT_VERSION_MAJOR = 2;
-constexpr auto PROJECT_VERSION_MINOR = 0;
-constexpr auto PROJECT_VERSION_PATCH = 2;
+constexpr auto PROJECT_VERSION_MINOR = 1;
+constexpr auto PROJECT_VERSION_PATCH = 0;
 constexpr auto XCFun_VERSION =
     ((PROJECT_VERSION_MAJOR << 16) | PROJECT_VERSION_MINOR | PROJECT_VERSION_PATCH);