Hello community,
here is the log from the commit of package xcfun for openSUSE:Factory checked
in at 2020-11-23 15:48:23
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Comparing /work/SRC/openSUSE:Factory/xcfun (Old)
and /work/SRC/openSUSE:Factory/.xcfun.new.5913 (New)
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Package is "xcfun"
Mon Nov 23 15:48:23 2020 rev:3 rq:850091 version:2.1.1
Changes:
--------
--- /work/SRC/openSUSE:Factory/xcfun/xcfun.changes 2020-11-08
20:59:49.616228700 +0100
+++ /work/SRC/openSUSE:Factory/.xcfun.new.5913/xcfun.changes 2020-11-23
16:25:21.756343622 +0100
@@ -1,0 +2,10 @@
+Mon Nov 23 05:55:49 UTC 2020 - andy great <andythe_gr...@pm.me>
+
+- Update to version 2.1.1.
+ * The SCAN functionals were affected by numerical issues with
+ small gradient values.
+ * The installation of header files, CMake export files, and the
+ Python module was also fixed. Mostly relevant for the Conda
+ package.
+
+-------------------------------------------------------------------
Old:
----
xcfun-2.1.0.tar.gz
New:
----
xcfun-2.1.1.tar.gz
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Other differences:
------------------
++++++ xcfun.spec ++++++
--- /var/tmp/diff_new_pack.aQxvjC/_old 2020-11-23 16:25:22.452345400 +0100
+++ /var/tmp/diff_new_pack.aQxvjC/_new 2020-11-23 16:25:22.456345410 +0100
@@ -19,7 +19,7 @@
%define major 2
%define libname lib%{name}%{major}
Name: xcfun
-Version: %{major}.1.0
+Version: %{major}.1.1
Release: 0
Summary: Exchange-correlation functionals with arbitrary-order
derivatives
License: MPL-2.0
++++++ xcfun-2.1.0.tar.gz -> xcfun-2.1.1.tar.gz ++++++
diff -urN '--exclude=CVS' '--exclude=.cvsignore' '--exclude=.svn'
'--exclude=.svnignore' old/xcfun-2.1.0/.azure-pipelines.yml
new/xcfun-2.1.1/.azure-pipelines.yml
--- old/xcfun-2.1.0/.azure-pipelines.yml 2020-09-18 14:14:48.000000000
+0200
+++ new/xcfun-2.1.1/.azure-pipelines.yml 2020-11-12 15:40:34.000000000
+0100
@@ -1,20 +1,5 @@
jobs:
-- job: 'macOS'
- pool:
- vmImage: 'macos-latest'
- strategy:
- matrix:
- Python38:
- python.version: '3.8'
- Python37:
- python.version: '3.7'
- Python36:
- python.version: '3.6'
- maxParallel: 2
- steps:
- - template: ./.ci/macos.yml
-
- job: 'Windows_64'
pool:
vmImage: 'windows-latest'
diff -urN '--exclude=CVS' '--exclude=.cvsignore' '--exclude=.svn'
'--exclude=.svnignore' old/xcfun-2.1.0/.ci/cmake.sh new/xcfun-2.1.1/.ci/cmake.sh
--- old/xcfun-2.1.0/.ci/cmake.sh 2020-09-18 14:14:48.000000000 +0200
+++ new/xcfun-2.1.1/.ci/cmake.sh 1970-01-01 01:00:00.000000000 +0100
@@ -1,10 +0,0 @@
-#!/usr/bin/env bash
-
-set -eu -o pipefail
-
-echo "-- Installing CMake"
-target_path=$HOME/Deps/cmake/$CMAKE_VERSION
-cmake_url="https://cmake.org/files/v${CMAKE_VERSION%.*}/cmake-${CMAKE_VERSION}-Linux-x86_64.tar.gz";
-mkdir -p "$target_path"
-curl -Ls "$cmake_url" | tar -xz -C "$target_path" --strip-components=1
-echo "-- Done installing CMake"
diff -urN '--exclude=CVS' '--exclude=.cvsignore' '--exclude=.svn'
'--exclude=.svnignore' old/xcfun-2.1.0/.ci/macos.yml
new/xcfun-2.1.1/.ci/macos.yml
--- old/xcfun-2.1.0/.ci/macos.yml 2020-09-18 14:14:48.000000000 +0200
+++ new/xcfun-2.1.1/.ci/macos.yml 1970-01-01 01:00:00.000000000 +0100
@@ -1,67 +0,0 @@
-steps:
- - script: |
- brew install ninja
- brew reinstall gcc
- displayName: "Brew install dependencies"
-
- - task: UsePythonVersion@0
- inputs:
- versionSpec: '$(python.version)'
- displayName: "Using Python version: $(python.version)"
-
- - script: |
- python -m pip install --upgrade pip pytest numpy
- displayName: 'Pip install Python dependencies'
-
- - task: CMake@1
- inputs:
- workingDirectory: 'build'
- cmakeArgs: '-GNinja -DCMAKE_BUILD_TYPE=Release
-DCMAKE_INSTALL_PREFIX=../Software/xcfun -DXCFUN_PYTHON_INTERFACE=ON ..'
-
- # Build
- - script: |
- cmake --build build --target install -- -v -d stats
- displayName: "Build XCFun"
-
- # Test (ctest)
- - script: |
- ctest --output-on-failure --verbose
- displayName: "Test XCFun with CTest"
-
- # Test Python module can be imported
- - script: |
- env PYTHONPATH=./Software/xcfun/lib/python:$PYTHONPATH python -c "import
xcfun; print(xcfun.xcfun_splash())"
- displayName: "Test XCFun Python module"
-
- # Test we can build the C++ example
- - task: CMake@1
- inputs:
- workingDirectory: 'build_CXX_host'
- cmakeArgs: '-GNinja -DXCFun_DIR=../../Software/xcfun/share/cmake/XCFun
../examples/CXX_host'
-
- - script: |
- cmake --build build_CXX_host -- -v -d stats
- cmake --build build_CXX_host --target test
- displayName: "Build and test C++ host example"
-
- # Test we can build the C example
- - task: CMake@1
- inputs:
- workingDirectory: 'build_C_host'
- cmakeArgs: '-GNinja -DXCFun_DIR=../../Software/xcfun/share/cmake/XCFun
../examples/C_host'
-
- - script: |
- cmake --build build_C_host -- -v -d stats
- cmake --build build_C_host --target test
- displayName: "Build and test C host example"
-
- # Test we can build the Fortran example
- - task: CMake@1
- inputs:
- workingDirectory: 'build_Fortran_host'
- cmakeArgs: '-GNinja -DXCFun_DIR=../../Software/xcfun/share/cmake/XCFun
../examples/Fortran_host'
-
- - script: |
- cmake --build build_Fortran_host -- -v -d stats
- cmake --build build_Fortran_host --target test
- displayName: "Build and test Fortran host example"
diff -urN '--exclude=CVS' '--exclude=.cvsignore' '--exclude=.svn'
'--exclude=.svnignore' old/xcfun-2.1.0/.ci/pybind11.sh
new/xcfun-2.1.1/.ci/pybind11.sh
--- old/xcfun-2.1.0/.ci/pybind11.sh 2020-09-18 14:14:48.000000000 +0200
+++ new/xcfun-2.1.1/.ci/pybind11.sh 1970-01-01 01:00:00.000000000 +0100
@@ -1,15 +0,0 @@
-#!/usr/bin/env bash
-
-set -eu -o pipefail
-
-pybind11_VERSION="2.4.3"
-echo "-- Installing pybind11 $pybind11_VERSION"
-cd "$HOME"/Downloads
-mkdir -p pybind11
-curl -Ls
https://github.com/pybind/pybind11/archive/v${pybind11_VERSION}.tar.gz | tar
-xz -C pybind11 --strip-components=1
-cd pybind11
-cmake -H. -Bbuild_pybind11 -DCMAKE_INSTALL_PREFIX="$HOME"/Deps/pybind11
-DPYTHON_EXECUTABLE=$(which python) -DPYBIND11_TEST=OFF #&> /dev/null
-cmake --build build_pybind11 -- install #&> /dev/null
-cd "$TRAVIS_BUILD_DIR"
-rm -rf "$HOME"/Downloads/pybind11
-echo "-- Done with pybind11 $pybind11_VERSION"
diff -urN '--exclude=CVS' '--exclude=.cvsignore' '--exclude=.svn'
'--exclude=.svnignore' old/xcfun-2.1.0/.github/workflows/build-test.yml
new/xcfun-2.1.1/.github/workflows/build-test.yml
--- old/xcfun-2.1.0/.github/workflows/build-test.yml 1970-01-01
01:00:00.000000000 +0100
+++ new/xcfun-2.1.1/.github/workflows/build-test.yml 2020-11-12
15:40:34.000000000 +0100
@@ -0,0 +1,88 @@
+name: Build and test XCFun
+
+on:
+ push:
+ branches:
+ - master
+ pull_request:
+ branches:
+ - master
+ release:
+ types:
+ - created
+
+env:
+ BUILD_TYPE: Release
+
+jobs:
+ build:
+ if: "!contains(github.event.head_commit.message, '[ci skip]')"
+ runs-on: ${{ matrix.os }}
+ strategy:
+ matrix:
+ os: [ubuntu-latest, macos-latest]
+ python-version: [3.6, 3.7, 3.8, 3.9]
+
+ steps:
+ - uses: actions/checkout@v2
+
+ - name: Cache conda
+ uses: actions/cache@v1
+ env:
+ CACHE_NUMBER: 0 # Increase this value to reset cache if
.github/xcfun-gha.yml has not changed
+ with:
+ path: ~/conda_pkgs_dir
+ key:
+ ${{ matrix.os }}-${{ matrix.python-version }}-conda-${{
env.CACHE_NUMBER }}-${{ hashFiles('.github/xcfun-gha.yml') }}
+
+ - uses: conda-incubator/setup-miniconda@v2
+ with:
+ auto-update-conda: true
+ auto-activate-base: false
+ activate-environment: xcfun-gha
+ environment-file: .github/xcfun-gha.yml
+ channel-priority: true
+ python-version: ${{ matrix.python-version }}
+ use-only-tar-bz2: true # IMPORTANT: This needs to be set for
caching to work properly!
+
+ - name: Configure
+ shell: bash -l {0}
+ run: |
+ cmake -H. -Bbuild -GNinja -DCMAKE_BUILD_TYPE=$BUILD_TYPE
-DCMAKE_INSTALL_PREFIX=$GITHUB_WORKSPACE/Software/xcfun
-DXCFUN_PYTHON_INTERFACE=ON
+
+ - name: Build
+ shell: bash -l {0}
+ run: |
+ cmake --build build --config $BUILD_TYPE --target install -- -v -d
stats
+
+ - name: Test XCFun
+ shell: bash -l {0}
+ run: |
+ cd build
+ ctest -C $BUILD_TYPE --output-on-failure --verbose
+
+ - name: Test we can import the Python module
+ shell: bash -l {0}
+ run: |
+ env PYTHONPATH=$GITHUB_WORKSPACE/Software/xcfun/lib/python:$PYTHONPATH
python -c "import xcfun; print(xcfun.xcfun_splash())"
+
+ - name: Test the C++ example
+ shell: bash -l {0}
+ run: |
+ cmake -H./examples/CXX_host -Bbuild_CXX_host -GNinja
-DXCFun_DIR=$GITHUB_WORKSPACE/Software/xcfun/share/cmake/XCFun
+ cmake --build build_CXX_host -- -v -d stats
+ cmake --build build_CXX_host --target test
+
+ - name: Test the C example
+ shell: bash -l {0}
+ run: |
+ cmake -H./examples/C_host -Bbuild_C_host -GNinja
-DXCFun_DIR=$GITHUB_WORKSPACE/Software/xcfun/share/cmake/XCFun
+ cmake --build build_C_host -- -v -d stats
+ cmake --build build_C_host --target test
+
+ - name: Test the Fortran example
+ shell: bash -l {0}
+ run: |
+ cmake -H./examples/Fortran_host -Bbuild_Fortran_host -GNinja
-DXCFun_DIR=$GITHUB_WORKSPACE/Software/xcfun/share/cmake/XCFun
+ cmake --build build_Fortran_host -- -v -d stats
+ cmake --build build_Fortran_host --target test
diff -urN '--exclude=CVS' '--exclude=.cvsignore' '--exclude=.svn'
'--exclude=.svnignore' old/xcfun-2.1.0/.github/workflows/code-coverage.yml
new/xcfun-2.1.1/.github/workflows/code-coverage.yml
--- old/xcfun-2.1.0/.github/workflows/code-coverage.yml 1970-01-01
01:00:00.000000000 +0100
+++ new/xcfun-2.1.1/.github/workflows/code-coverage.yml 2020-11-12
15:40:34.000000000 +0100
@@ -0,0 +1,55 @@
+name: Compute code coverage for XCFun
+
+on:
+ push:
+ branches:
+ - master
+ pull_request:
+ branches:
+ - master
+
+env:
+ BUILD_TYPE: Debug
+
+jobs:
+ build:
+ if: "!contains(github.event.head_commit.message, '[ci skip]')"
+ runs-on: ubuntu-latest
+
+ steps:
+ - uses: actions/checkout@v2
+
+ - name: Set up environment
+ uses: conda-incubator/setup-miniconda@v2
+ with:
+ auto-update-conda: true
+ auto-activate-base: false
+ activate-environment: xcfun-codecov
+ environment-file: .github/xcfun-codecov.yml
+ channel-priority: true
+ python-version: 3.6
+
+ - name: Configure
+ shell: bash -l {0}
+ run: |
+ cmake -H. -Bbuild -GNinja -DCMAKE_BUILD_TYPE=$BUILD_TYPE
-DCMAKE_INSTALL_PREFIX=$GITHUB_WORKSPACE/Software/xcfun
-DXCFUN_PYTHON_INTERFACE=OFF -DENABLE_CODE_COVERAGE=ON
+
+ - name: Build
+ shell: bash -l {0}
+ run: |
+ cmake --build build --config $BUILD_TYPE --target install -- -v -d
stats
+
+ - name: Test XCFun and generate coverage report
+ shell: bash -l {0}
+ run: |
+ cd build
+ ctest -C $BUILD_TYPE --output-on-failure --verbose
+ lcov --version
+ lcov --directory . --capture --output-file coverage.info
+ lcov --remove coverage.info '/usr/*' --output-file coverage.info
+ lcov --remove coverage.info 'external/*' --output-file coverage.info
+ lcov --remove coverage.info 'test/*' --output-file coverage.info
+ lcov --list coverage.info
+
+ - name: Upload coverage to Codecov
+ uses: codecov/codecov-action@v1
diff -urN '--exclude=CVS' '--exclude=.cvsignore' '--exclude=.svn'
'--exclude=.svnignore' old/xcfun-2.1.0/.github/xcfun-codecov.yml
new/xcfun-2.1.1/.github/xcfun-codecov.yml
--- old/xcfun-2.1.0/.github/xcfun-codecov.yml 1970-01-01 01:00:00.000000000
+0100
+++ new/xcfun-2.1.1/.github/xcfun-codecov.yml 2020-11-12 15:40:34.000000000
+0100
@@ -0,0 +1,8 @@
+name: xcfun-codecov
+channels:
+ - conda-forge
+dependencies:
+ - cmake
+ - cxx-compiler
+ - lcov
+ - ninja
diff -urN '--exclude=CVS' '--exclude=.cvsignore' '--exclude=.svn'
'--exclude=.svnignore' old/xcfun-2.1.0/.github/xcfun-gha.yml
new/xcfun-2.1.1/.github/xcfun-gha.yml
--- old/xcfun-2.1.0/.github/xcfun-gha.yml 1970-01-01 01:00:00.000000000
+0100
+++ new/xcfun-2.1.1/.github/xcfun-gha.yml 2020-11-12 15:40:34.000000000
+0100
@@ -0,0 +1,12 @@
+name: xcfun-gha
+channels:
+ - conda-forge
+dependencies:
+ - cmake
+ - c-compiler
+ - cxx-compiler
+ - fortran-compiler
+ - ninja
+ - numpy
+ - pybind11
+ - pytest
diff -urN '--exclude=CVS' '--exclude=.cvsignore' '--exclude=.svn'
'--exclude=.svnignore' old/xcfun-2.1.0/.travis.yml new/xcfun-2.1.1/.travis.yml
--- old/xcfun-2.1.0/.travis.yml 2020-09-18 14:14:48.000000000 +0200
+++ new/xcfun-2.1.1/.travis.yml 1970-01-01 01:00:00.000000000 +0100
@@ -1,137 +0,0 @@
-language: cpp
-sudo: false
-dist: bionic
-
-matrix:
- include:
- # Linux recent Clang Builds
- - os: linux
- compiler: clang
- python: 3.6
- addons:
- apt:
- packages:
- - clang
- - gfortran
- env:
- - CXX_COMPILER='clang++'
- - C_COMPILER='clang'
- - Fortran_COMPILER='gfortran'
- - BUILD_TYPE='Release'
- - COVERAGE=OFF
- - PYBIND11='-Dpybind11_DIR=$HOME/Deps/pybind11/share/cmake/pybind11'
- - os: linux
- compiler: clang
- python: 3.6
- addons:
- apt:
- packages:
- - clang
- - gfortran
- env:
- - CXX_COMPILER='clang++'
- - C_COMPILER='clang'
- - Fortran_COMPILER='gfortran'
- - BUILD_TYPE='Release'
- - COVERAGE=OFF
- # Linux recent GCC Builds
- - os: linux
- compiler: gcc
- python: 3.6
- addons:
- apt:
- packages:
- - g++
- - gcc
- - gfortran
- env:
- - CXX_COMPILER='g++'
- - C_COMPILER='gcc'
- - Fortran_COMPILER='gfortran'
- - BUILD_TYPE='Release'
- - COVERAGE=OFF
- - PYBIND11='-Dpybind11_DIR=$HOME/Deps/pybind11/share/cmake/pybind11'
- # Linux GCC Coverage build
- - os: linux
- python: 3.6
- compiler: gcc
- addons:
- apt:
- packages:
- - g++
- - gcc
- - gfortran
- - lcov
- env:
- - CXX_COMPILER='g++'
- - C_COMPILER='gcc'
- - Fortran_COMPILER='gfortran'
- - BUILD_TYPE='Debug'
- - COVERAGE=ON
-
-env:
- global:
- - CMAKE_VERSION="3.14.7"
-
-before_install:
- - test -n $CC && unset CC
- - test -n $CXX && unset CXX
- - test -n $FC && unset FC
- - mkdir -p "$HOME"/Deps "$HOME"/Downloads
-
-install:
- - |
- if [[ "${TRAVIS_OS_NAME}" == "linux" ]]; then
- pip install --user pipenv --upgrade
- fi
- - pipenv --three install --dev
- - source $(pipenv --venv)/bin/activate
- - ./.ci/cmake.sh
- - export PATH=$HOME/Deps/cmake/$CMAKE_VERSION/bin${PATH:+:$PATH}
- - ./.ci/pybind11.sh
-
-before_script:
- - python --version
- - cd ${TRAVIS_BUILD_DIR}
- - >
- cmake -Bbuild -H.
- -DCMAKE_CXX_COMPILER=${CXX_COMPILER}
- -DCMAKE_BUILD_TYPE=${BUILD_TYPE}
- -DENABLE_CODE_COVERAGE=${COVERAGE}
- -DXCFUN_PYTHON_INTERFACE=$([ "$COVERAGE" == "ON" ] && echo "OFF" || echo
"ON")
- -DPYTHON_EXECUTABLE=$(which python)
- -DBUILD_SHARED_LIBS=OFF
- -DCMAKE_INSTALL_PREFIX=$HOME/Software/xcfun
- ${PYBIND11}
-
-script:
- # Build and install
- - cmake --build build --target install -- --jobs=2 VERBOSE=1
- - cd build
- # Test
- - ctest --output-on-failure --verbose --parallel 2
- # Check that Python bindings are usable from install prefix
- - |
- if [[ "$COVERAGE" = "OFF" ]]; then
- env PYTHONPATH=$HOME/Software/xcfun/lib/python:$PYTHONPATH python -c
'import xcfun; print(xcfun.xcfun_splash())'
- cd -
- # Build C++ example
- bash .ci/example.sh CXX_host
- # Build C example
- bash .ci/example.sh C_host
- # Build Fortran example
- bash .ci/example.sh Fortran_host
- fi
-
-after_success:
- - |
- if [[ "$COVERAGE" = "ON" ]]; then
- cd $TRAVIS_BUILD_DIR
- lcov --version
- lcov --directory . --capture --output-file coverage.info
- lcov --remove coverage.info '/usr/*' --output-file coverage.info
- lcov --remove coverage.info 'external/*' --output-file coverage.info
- lcov --remove coverage.info 'test/*' --output-file coverage.info
- lcov --list coverage.info
- bash <(curl -s https://codecov.io/bash) -X gcov || echo "Codecov did not
collect coverage reports"
- fi
diff -urN '--exclude=CVS' '--exclude=.cvsignore' '--exclude=.svn'
'--exclude=.svnignore' old/xcfun-2.1.0/CHANGELOG.md new/xcfun-2.1.1/CHANGELOG.md
--- old/xcfun-2.1.0/CHANGELOG.md 2020-09-18 14:14:48.000000000 +0200
+++ new/xcfun-2.1.1/CHANGELOG.md 2020-11-12 15:40:34.000000000 +0100
@@ -1,5 +1,16 @@
# Change Log
+## [Version 2.1.1] - 2020-11-12
+
+### Changed
+
+- Linux and macOS continuous integration testing is run on GitHub actions. See
[PR #145](https://github.com/dftlibs/xcfun/pull/145)
+
+### Fixed
+
+- We polished the installation of header files, CMake target export files, and
Python module. These are especially relevant for Conda packaging XCFun. See [PR
#143](https://github.com/dftlibs/xcfun/pull/143)
+- A numerical issue with SCAN functionals and small density gradients was
fixed by James Furness (@JFurness1). See [issue
#144](https://github.com/dftlibs/xcfun/issues/144) reported by Xing Zhang
(@fishjojo) and subsequent [PR #146](https://github.com/dftlibs/xcfun/pull/146)
for the fix.
+
## [Version 2.1.0] - 2020-09-18
- Many new functionals in the SCAN family have been added. Thanks to James
@@ -126,6 +137,8 @@
- **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.
+[Unreleased]: https://github.com/dftlibs/xcfun/compare/v2.1.1...HEAD
+[Version 2.1.1]: https://github.com/dftlibs/xcfun/compare/v2.1.0...v2.1.1
[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
diff -urN '--exclude=CVS' '--exclude=.cvsignore' '--exclude=.svn'
'--exclude=.svnignore' old/xcfun-2.1.0/README.md new/xcfun-2.1.1/README.md
--- old/xcfun-2.1.0/README.md 2020-09-18 14:14:48.000000000 +0200
+++ new/xcfun-2.1.1/README.md 2020-11-12 15:40:34.000000000 +0100
@@ -1,4 +1,4 @@
-[](https://travis-ci.org/dftlibs/xcfun)
+
[](https://dev.azure.com/dftlibs/xcfun/_build/latest?definitionId=10&branchName=master)
[](https://github.com/dftlibs/xcfun/blob/master/LICENSE.md)
[](https://doi.org/10.5281/zenodo.3576419)
diff -urN '--exclude=CVS' '--exclude=.cvsignore' '--exclude=.svn'
'--exclude=.svnignore' old/xcfun-2.1.0/cmake/custom/xcfun.cmake
new/xcfun-2.1.1/cmake/custom/xcfun.cmake
--- old/xcfun-2.1.0/cmake/custom/xcfun.cmake 2020-09-18 14:14:48.000000000
+0200
+++ new/xcfun-2.1.1/cmake/custom/xcfun.cmake 2020-11-12 15:40:34.000000000
+0100
@@ -23,29 +23,33 @@
set(XCFUN_MAX_ORDER 6 CACHE STRING "Maximum order of derivatives of the
exchange-correlation kernel" FORCE)
endif()
-set(PROJECT_VERSION 2.1.0)
+set(PROJECT_VERSION 2.1.1)
set(PROJECT_VERSION_MAJOR 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")
+set(PROJECT_VERSION_PATCH 1)
add_subdirectory(${PROJECT_SOURCE_DIR}/api)
add_subdirectory(${PROJECT_SOURCE_DIR}/src)
option_with_print(XCFUN_PYTHON_INTERFACE "Enable Python interface" OFF)
-if(NOT DEFINED PYMOD_INSTALL_LIBDIR)
- message(STATUS "Setting (unspecified) option PYMOD_INSTALL_LIBDIR: python")
- set(PYMOD_INSTALL_LIBDIR "python" CACHE STRING "Location within
CMAKE_INSTALL_LIBDIR to which Python modules are installed" FORCE)
-else()
- message(STATUS "Setting option PYMOD_INSTALL_LIBDIR:
${PYMOD_INSTALL_LIBDIR}")
- set(PYMOD_INSTALL_LIBDIR "${PYMOD_INSTALL_LIBDIR}" CACHE STRING "Location
within CMAKE_INSTALL_LIBDIR to which Python modules are installed" FORCE)
-endif()
-file(TO_NATIVE_PATH "lib/${PYMOD_INSTALL_LIBDIR}/xcfun" PYMOD_INSTALL_FULLDIR)
-file(MAKE_DIRECTORY ${PROJECT_BINARY_DIR}/${PYMOD_INSTALL_FULLDIR})
-
if(XCFUN_PYTHON_INTERFACE)
+ if(NOT DEFINED PYMOD_INSTALL_LIBDIR)
+ message(STATUS "Setting (unspecified) option PYMOD_INSTALL_LIBDIR: python")
+ set(PYMOD_INSTALL_LIBDIR "python" CACHE STRING "Location within
CMAKE_INSTALL_LIBDIR to which Python modules are installed" FORCE)
+ else()
+ message(STATUS "Setting option PYMOD_INSTALL_LIBDIR:
${PYMOD_INSTALL_LIBDIR}")
+ set(PYMOD_INSTALL_LIBDIR "${PYMOD_INSTALL_LIBDIR}" CACHE STRING "Location
within CMAKE_INSTALL_LIBDIR to which Python modules are installed" FORCE)
+ endif()
+ # install Python module under CMAKE_INSTALL_LIBDIR
+ # if that is "lib64", the use just "lib"
+ set(_lib "${CMAKE_INSTALL_LIBDIR}")
+ if(CMAKE_INSTALL_LIBDIR STREQUAL "lib64")
+ set(_lib "lib")
+ endif()
+ file(TO_NATIVE_PATH "${_lib}/${PYMOD_INSTALL_LIBDIR}/xcfun"
PYMOD_INSTALL_FULLDIR)
+ file(MAKE_DIRECTORY ${PROJECT_BINARY_DIR}/${PYMOD_INSTALL_FULLDIR})
+
include(${PROJECT_SOURCE_DIR}/external/upstream/fetch_pybind11.cmake)
add_subdirectory(python)
endif()
diff -urN '--exclude=CVS' '--exclude=.cvsignore' '--exclude=.svn'
'--exclude=.svnignore' old/xcfun-2.1.0/docs/conf.py new/xcfun-2.1.1/docs/conf.py
--- old/xcfun-2.1.0/docs/conf.py 2020-09-18 14:14:48.000000000 +0200
+++ new/xcfun-2.1.1/docs/conf.py 2020-11-12 15:40:34.000000000 +0100
@@ -25,7 +25,7 @@
author = 'Ulf Ekström and contributors'
# The full version, including alpha/beta/rc tags
-release = '2.1.0'
+release = '2.1.1'
# -- General configuration ---------------------------------------------------
diff -urN '--exclude=CVS' '--exclude=.cvsignore' '--exclude=.svn'
'--exclude=.svnignore' old/xcfun-2.1.0/environment.yml
new/xcfun-2.1.1/environment.yml
--- old/xcfun-2.1.0/environment.yml 2020-09-18 14:14:48.000000000 +0200
+++ new/xcfun-2.1.1/environment.yml 2020-11-12 15:40:34.000000000 +0100
@@ -1,9 +1,8 @@
name: xcfun
channels:
- conda-forge
- - defaults
dependencies:
- cmake
- numpy
- pytest
- - swig
+ - pybind11
diff -urN '--exclude=CVS' '--exclude=.cvsignore' '--exclude=.svn'
'--exclude=.svnignore' old/xcfun-2.1.0/examples/CXX_host/CMakeLists.txt
new/xcfun-2.1.1/examples/CXX_host/CMakeLists.txt
--- old/xcfun-2.1.0/examples/CXX_host/CMakeLists.txt 2020-09-18
14:14:48.000000000 +0200
+++ new/xcfun-2.1.1/examples/CXX_host/CMakeLists.txt 2020-11-12
15:40:34.000000000 +0100
@@ -13,25 +13,15 @@
else()
message(STATUS "Suitable XCFun could not be located. Fetching and building!")
include(FetchContent)
- FetchContent_Declare(xcfun_sources
+ FetchContent_Declare(xcfun
QUIET
URL
https://github.com/dftlibs/xcfun/archive/v2.1.0.tar.gz
)
- FetchContent_GetProperties(xcfun_sources)
-
set(ENABLE_TESTALL FALSE CACHE BOOL "")
set(XCFUN_PYTHON_INTERFACE FALSE CACHE BOOL "")
-
- if(NOT xcfun_sources_POPULATED)
- FetchContent_Populate(xcfun_sources)
-
- add_subdirectory(
- ${xcfun_sources_SOURCE_DIR}
- ${xcfun_sources_BINARY_DIR}
- )
- endif()
+ FetchContent_MakeAvailable(xcfun)
endif()
enable_testing()
diff -urN '--exclude=CVS' '--exclude=.cvsignore' '--exclude=.svn'
'--exclude=.svnignore' old/xcfun-2.1.0/examples/C_host/CMakeLists.txt
new/xcfun-2.1.1/examples/C_host/CMakeLists.txt
--- old/xcfun-2.1.0/examples/C_host/CMakeLists.txt 2020-09-18
14:14:48.000000000 +0200
+++ new/xcfun-2.1.1/examples/C_host/CMakeLists.txt 2020-11-12
15:40:34.000000000 +0100
@@ -13,25 +13,15 @@
else()
message(STATUS "Suitable XCFun could not be located. Fetching and building!")
include(FetchContent)
- FetchContent_Declare(xcfun_sources
+ FetchContent_Declare(xcfun
QUIET
URL
https://github.com/dftlibs/xcfun/archive/v2.1.0.tar.gz
)
- FetchContent_GetProperties(xcfun_sources)
-
set(ENABLE_TESTALL FALSE CACHE BOOL "")
set(XCFUN_PYTHON_INTERFACE FALSE CACHE BOOL "")
-
- if(NOT xcfun_sources_POPULATED)
- FetchContent_Populate(xcfun_sources)
-
- add_subdirectory(
- ${xcfun_sources_SOURCE_DIR}
- ${xcfun_sources_BINARY_DIR}
- )
- endif()
+ FetchContent_MakeAvailable(xcfun)
endif()
enable_testing()
diff -urN '--exclude=CVS' '--exclude=.cvsignore' '--exclude=.svn'
'--exclude=.svnignore' old/xcfun-2.1.0/examples/Fortran_host/CMakeLists.txt
new/xcfun-2.1.1/examples/Fortran_host/CMakeLists.txt
--- old/xcfun-2.1.0/examples/Fortran_host/CMakeLists.txt 2020-09-18
14:14:48.000000000 +0200
+++ new/xcfun-2.1.1/examples/Fortran_host/CMakeLists.txt 2020-11-12
15:40:34.000000000 +0100
@@ -9,25 +9,15 @@
else()
message(STATUS "Suitable XCFun could not be located. Fetching and building!")
include(FetchContent)
- FetchContent_Declare(xcfun_sources
+ FetchContent_Declare(xcfun
QUIET
URL
https://github.com/dftlibs/xcfun/archive/v2.1.0.tar.gz
)
- FetchContent_GetProperties(xcfun_sources)
-
set(ENABLE_TESTALL FALSE CACHE BOOL "")
set(XCFUN_PYTHON_INTERFACE FALSE CACHE BOOL "")
-
- if(NOT xcfun_sources_POPULATED)
- FetchContent_Populate(xcfun_sources)
-
- add_subdirectory(
- ${xcfun_sources_SOURCE_DIR}
- ${xcfun_sources_BINARY_DIR}
- )
- endif()
+ FetchContent_MakeAvailable(xcfun)
endif()
enable_testing()
diff -urN '--exclude=CVS' '--exclude=.cvsignore' '--exclude=.svn'
'--exclude=.svnignore' old/xcfun-2.1.0/requirements.txt
new/xcfun-2.1.1/requirements.txt
--- old/xcfun-2.1.0/requirements.txt 2020-09-18 14:14:48.000000000 +0200
+++ new/xcfun-2.1.1/requirements.txt 2020-11-12 15:40:34.000000000 +0100
@@ -1,6 +1,4 @@
-sphinx
-sphinx_rtd_theme
-fprettify
+cmake
numpy
-pathlib2
+pybind11
pytest
diff -urN '--exclude=CVS' '--exclude=.cvsignore' '--exclude=.svn'
'--exclude=.svnignore' old/xcfun-2.1.0/src/CMakeLists.txt
new/xcfun-2.1.1/src/CMakeLists.txt
--- old/xcfun-2.1.0/src/CMakeLists.txt 2020-09-18 14:14:48.000000000 +0200
+++ new/xcfun-2.1.1/src/CMakeLists.txt 2020-11-12 15:40:34.000000000 +0100
@@ -31,7 +31,7 @@
target_include_directories(xcfun
PRIVATE
${PROJECT_SOURCE_DIR}/api
- ${PROJECT_BINARY_DIR}/include
+ ${PROJECT_BINARY_DIR}/${CMAKE_INSTALL_INCLUDEDIR}
${CMAKE_CURRENT_SOURCE_DIR}
INTERFACE
$<BUILD_INTERFACE:${PROJECT_BINARY_DIR}/${CMAKE_INSTALL_INCLUDEDIR}>
@@ -48,7 +48,7 @@
PUBLIC
"$<BUILD_INTERFACE:$<$<BOOL:${ENABLE_CODE_COVERAGE}>:gcov>>"
INTERFACE
-
$<INSTALL_INTERFACE:$<$<NOT:$<BOOL:${BUILD_SHARED_LIBS}>>:${CMAKE_CXX_IMPLICIT_LINK_LIBRARIES}>>
+ $<INSTALL_INTERFACE:${CMAKE_CXX_IMPLICIT_LINK_LIBRARIES}>
)
set_property(GLOBAL APPEND
@@ -98,25 +98,30 @@
# <<< Export Config >>>
include(CMakePackageConfigHelpers)
+if(NOT DEFINED DEF_INSTALL_CMAKEDIR)
+ set(DEF_INSTALL_CMAKEDIR share/cmake/${PROJECT_NAME})
+endif()
+set(INSTALL_CMAKEDIR ${DEF_INSTALL_CMAKEDIR} CACHE PATH "Installation
directory for CMake files")
+
write_basic_package_version_file(
- ${PROJECT_BINARY_DIR}/${CMAKECONFIG_INSTALL_DIR}/XCFunConfigVersion.cmake
+ ${PROJECT_BINARY_DIR}/${INSTALL_CMAKEDIR}/XCFunConfigVersion.cmake
VERSION ${PROJECT_VERSION}
COMPATIBILITY SameMajorVersion
)
configure_package_config_file(
${PROJECT_SOURCE_DIR}/cmake/XCFunConfig.cmake.in
- ${PROJECT_BINARY_DIR}/${CMAKECONFIG_INSTALL_DIR}/XCFunConfig.cmake
+ ${PROJECT_BINARY_DIR}/${INSTALL_CMAKEDIR}/XCFunConfig.cmake
INSTALL_DESTINATION
- ${CMAKECONFIG_INSTALL_DIR}
+ ${INSTALL_CMAKEDIR}
)
install(
FILES
- ${PROJECT_BINARY_DIR}/${CMAKECONFIG_INSTALL_DIR}/XCFunConfig.cmake
- ${PROJECT_BINARY_DIR}/${CMAKECONFIG_INSTALL_DIR}/XCFunConfigVersion.cmake
+ ${PROJECT_BINARY_DIR}/${INSTALL_CMAKEDIR}/XCFunConfig.cmake
+ ${PROJECT_BINARY_DIR}/${INSTALL_CMAKEDIR}/XCFunConfigVersion.cmake
DESTINATION
- ${CMAKECONFIG_INSTALL_DIR}
+ ${INSTALL_CMAKEDIR}
)
install(
@@ -125,7 +130,7 @@
NAMESPACE
"XCFun::"
DESTINATION
- ${CMAKECONFIG_INSTALL_DIR}
+ ${INSTALL_CMAKEDIR}
)
# The alias is useful with FetchContent
diff -urN '--exclude=CVS' '--exclude=.cvsignore' '--exclude=.svn'
'--exclude=.svnignore' old/xcfun-2.1.0/src/functionals/SCAN_like_eps.hpp
new/xcfun-2.1.1/src/functionals/SCAN_like_eps.hpp
--- old/xcfun-2.1.0/src/functionals/SCAN_like_eps.hpp 2020-09-18
14:14:48.000000000 +0200
+++ new/xcfun-2.1.1/src/functionals/SCAN_like_eps.hpp 2020-11-12
15:40:34.000000000 +0100
@@ -115,19 +115,22 @@
printf("ERROR: Unknown IALPHA %d\n", IALPHA);
}
- num s = 0.0;
+ num p = 0.0;
if (abs(d_g) > 1.0e-16) {
- s = sqrt(d_g) /
- (2.0 * pow(3.0 * PI2, 1.0 / 3.0) * pow(d_n, 4.0 / 3.0)); // Eq. (4)
- };
+ p = d_g /
+ (4.0 * pow(3.0 * PI2, 2.0 / 3.0) * pow(d_n, 8.0 / 3.0));
+ } else {
+ p = 1e-16/
+ (4.0 * pow(3.0 * PI2, 2.0 / 3.0) * pow(d_n, 8.0 / 3.0));
+ }
- num Fx = SCAN_X_Fx(s, alpha, ETA, IINTERP, IDELFX);
+ num Fx = SCAN_X_Fx(p, alpha, ETA, IINTERP, IDELFX);
return Fx;
}
template <class num>
-static num SCAN_X_Fx(const num s,
+static num SCAN_X_Fx(const num p,
const num alpha,
const parameter ETA,
const int IINTERP,
@@ -188,7 +191,6 @@
num h0x = 1.0 + K0;
// Slowly varying enhancement
- num p = s * s;
num del_f2 = 0.0;
num C2 = 0.0;
num h1x = 0.0;
diff -urN '--exclude=CVS' '--exclude=.cvsignore' '--exclude=.svn'
'--exclude=.svnignore' old/xcfun-2.1.0/src/version_info.hpp
new/xcfun-2.1.1/src/version_info.hpp
--- old/xcfun-2.1.0/src/version_info.hpp 2020-09-18 14:14:48.000000000
+0200
+++ new/xcfun-2.1.1/src/version_info.hpp 2020-11-12 15:40:34.000000000
+0100
@@ -17,7 +17,7 @@
namespace xcfun {
constexpr auto PROJECT_VERSION_MAJOR = 2;
constexpr auto PROJECT_VERSION_MINOR = 1;
-constexpr auto PROJECT_VERSION_PATCH = 0;
+constexpr auto PROJECT_VERSION_PATCH = 1;
constexpr auto XCFun_VERSION =
((PROJECT_VERSION_MAJOR << 16) | PROJECT_VERSION_MINOR |
PROJECT_VERSION_PATCH);
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