Merge branch 'release-0.3' into release

.github/workflows/build.yml

@@ -3,23 +3,21 @@ on: [push, pull_request]
 
 env:
   CI: "ON"
-  HOMEBREW_NO_ANALYTICS: "ON"
-  HOMEBREW_NO_AUTO_UPDATE: "ON"
-  HOMEBREW_NO_BOTTLE_SOURCE_FALLBACK: "ON"
-  HOMEBREW_NO_GITHUB_API: "ON"
-  HOMEBREW_NO_INSTALL_CLEANUP: "ON"
   BUILD_DIR: _build
   INSTALL_DIR: _install
 
 jobs:
+
   gcc-build:
+
     runs-on: ${{ matrix.os }}
+
     strategy:
       fail-fast: false
       matrix:
-        os: [ubuntu-latest, macos-latest]
+        os: [ubuntu-latest]
         config: [Debug]
-        version: [11]
+        version: [13]
 
     steps:
     - name: Checkout code
@@ -30,20 +28,7 @@ jobs:
       with:
         python-version: '3.x'
 
-    # Note: xcode version 14.0 (default on macos-latest @ 2022-11-23) fails to link gfortran compiled
-    # code. Therefore, 14.1 is selected below (which seems to be installed.)
-    - name: Install GCC (OSX)
-      if: ${{ contains(matrix.os, 'macos') }}
-      run: |
-        brew install gcc@${{ matrix.version }} openblas
-        ln -s /usr/local/bin/gfortran-${{ matrix.version }} /usr/local/bin/gfortran
-        ln -s /usr/local/bin/gcc-${{ matrix.version }} /usr/local/bin/gcc
-        ln -s /usr/local/bin/g++-${{ matrix.version }} /usr/local/bin/g++
-        echo "PKG_CONFIG_PATH=/usr/local/opt/openblas/lib/pkgconfig" >> $GITHUB_ENV
-        xcversion select 14.1
-
     - name: Install GCC (Linux)
-      if: ${{ contains(matrix.os, 'ubuntu') }}
       run: |
         sudo add-apt-repository ppa:ubuntu-toolchain-r/test
         sudo apt-get update
@@ -53,31 +38,23 @@ jobs:
           --slave /usr/bin/gfortran gfortran /usr/bin/gfortran-${{ matrix.version }} \
           --slave /usr/bin/gcov gcov /usr/bin/gcov-${{ matrix.version }}
 
-    - name: Set Compiler (Linux)
-      if: contains(matrix.os, 'ubuntu')
+    - name: Set Compiler
       run: |
         echo "FC=gfortran" >> $GITHUB_ENV
         echo "CC=gcc" >> $GITHUB_ENV
 
-    - name: Set Compiler (OSX)
-      if: contains(matrix.os, 'macos')
-      run: |
-        echo "FC=gfortran-${{ matrix.version }}" >> $GITHUB_ENV
-        echo "CC=gcc-${{ matrix.version }}" >> $GITHUB_ENV
-
     - name: Compile and Install libXC
       run: |
         git clone https://gitlab.com/libxc/libxc.git
         cd libxc/
-        git checkout 6.1.0
-        FC=gfortran CC=gcc cmake -H. -B ${BUILD_DIR} -DENABLE_FORTRAN=True -DCMAKE_INSTALL_PREFIX=${PWD}/${BUILD_DIR}/${INSTALL_DIR}
+        git checkout 6.2.2
+        cmake -DCMAKE_INSTALL_PREFIX=${PWD}/${BUILD_DIR}/${INSTALL_DIR} -DENABLE_FORTRAN=True -B ${BUILD_DIR} .
         cd ${BUILD_DIR}
-        make -j
+        make -j 2
         make install
         cd ../../
 
     - name: Set libXC search path
-      if: contains(matrix.os, 'ubuntu') || contains(matrix.os, 'macos')
       run: |
         echo "CMAKE_PREFIX_PATH=./libxc/${BUILD_DIR}/${INSTALL_DIR}/" >> $GITHUB_ENV
 
@@ -105,23 +82,20 @@ jobs:
         cmake --install ${BUILD_DIR}
 
   intel-build:
-    runs-on: ${{ matrix.os }}
+
     strategy:
-      fail-fast: false
       matrix:
         os: [ubuntu-latest]
-        fc: [ifort]
-        cc: [icc]
+        config: [RelWithDebInfo]
+
+    runs-on: ${{ matrix.os }}
+
     env:
-      FC: ${{ matrix.fc }}
-      CC: ${{ matrix.cc }}
-      APT_PACKAGES: >-
-        intel-oneapi-compiler-fortran
-        intel-oneapi-compiler-dpcpp-cpp-and-cpp-classic
-        intel-oneapi-mkl
-        intel-oneapi-mkl-devel
+      FC: ifx
+      CC: icx
       CMAKE_OPTIONS: >-
-        -DCMAKE_BUILD_TYPE=RelWithDebInfo
+        -DCMAKE_BUILD_TYPE=${{ matrix.config }}
+        -DFYPP_FLAGS='-DTRAVIS'
 
     steps:
     - name: Checkout code
@@ -132,37 +106,33 @@ jobs:
       with:
         python-version: 3.x
 
-    - name: Add Intel repository
-      if: contains(matrix.os, 'ubuntu')
-      run: |
-        wget https://apt.repos.intel.com/intel-gpg-keys/GPG-PUB-KEY-INTEL-SW-PRODUCTS-2023.PUB
-        sudo apt-key add GPG-PUB-KEY-INTEL-SW-PRODUCTS-2023.PUB
-        rm GPG-PUB-KEY-INTEL-SW-PRODUCTS-2023.PUB
-        echo "deb https://apt.repos.intel.com/oneapi all main" | sudo tee /etc/apt/sources.list.d/oneAPI.list
-        sudo apt-get update
+    - name: Setup Intel compiler
+      uses: rscohn2/setup-oneapi@v0
+      with:
+        components: |
+          [email protected]
+          [email protected]
+          [email protected]
 
-    - name: Install Intel oneAPI compiler
-      if: contains(matrix.os, 'ubuntu')
+    - name: Setup Intel environment
       run: |
-        sudo apt-get update
-        sudo apt-get install ${APT_PACKAGES}
         source /opt/intel/oneapi/setvars.sh
-        printenv >> $GITHUB_ENV
+        printenv >> ${GITHUB_ENV}
+        echo "FC=ifx" >> ${GITHUB_ENV}
+        echo "CC=icx" >> ${GITHUB_ENV}
 
     - name: Compile and install libXC
-      if: contains(matrix.os, 'ubuntu')
       run: |
         git clone https://gitlab.com/libxc/libxc.git
         cd libxc/
-        git checkout 6.1.0
-        cmake -H. -B ${BUILD_DIR} -DENABLE_FORTRAN=True -DCMAKE_INSTALL_PREFIX=${PWD}/${BUILD_DIR}/${INSTALL_DIR}
+        git checkout 6.2.2
+        cmake -DCMAKE_INSTALL_PREFIX=${PWD}/${BUILD_DIR}/${INSTALL_DIR} -DENABLE_FORTRAN=True -B ${BUILD_DIR} .
         cd ${BUILD_DIR}
-        make -j
+        make -j 2
         make install
         cd ../../
 
     - name: Set libXC search path
-      if: contains(matrix.os, 'ubuntu')
       run: |
         echo "CMAKE_PREFIX_PATH=./libxc/${BUILD_DIR}/${INSTALL_DIR}/" >> $GITHUB_ENV
 
@@ -178,7 +148,7 @@ jobs:
 
     - name: Configure build
       run: |
-        cmake -B ${BUILD_DIR} -DCMAKE_INSTALL_PREFIX=${PWD}/${BUILD_DIR}/${INSTALL_DIR} .
+        cmake -DCMAKE_INSTALL_PREFIX=${PWD}/${BUILD_DIR}/${INSTALL_DIR} -B ${BUILD_DIR} .
 
     - name: Build project
       run: cmake --build ${BUILD_DIR}

CMakeLists.txt

@@ -1,6 +1,6 @@
 cmake_minimum_required(VERSION 3.16)
 
-project(SkProgs VERSION 0.2 LANGUAGES Fortran)
+project(SkProgs VERSION 0.3 LANGUAGES Fortran)
 list(APPEND CMAKE_MODULE_PATH ${CMAKE_CURRENT_SOURCE_DIR}/cmake
   ${CMAKE_CURRENT_SOURCE_DIR}/cmake/Modules)
 include(SkProgsUtils)
@@ -61,11 +61,13 @@ set(PYTHON_VERSION_MAJOR_MINOR "${Python3_VERSION_MAJOR}.${Python3_VERSION_MINOR
 
 set(FYPP "${PROJECT_SOURCE_DIR}/external/fypp/bin/fypp" CACHE FILEPATH "Fypp preprocessor")
 skprogs_add_fypp_defines(FYPP_FLAGS)
+set(FYPP_FLAGS "${FYPP_FLAGS}")
 
 set(FYPP_CONFIG_FLAGS "${FYPP_FLAGS}")
 # Make sure, the line-marker option is not set
 list(REMOVE_ITEM FYPP_CONFIG_FLAGS "-n")
-set(FYPP_BUILD_FLAGS "${FYPP_FLAGS}" "$<IF:$<CONFIG:Debug>,-DDEBUG=1,-DDEBUG=0>")
+set(FYPP_BUILD_FLAGS "${FYPP_FLAGS}" "--file-var-root=${CMAKE_SOURCE_DIR}"
+  "$<IF:$<CONFIG:Debug>,-DDEBUG=1,-DDEBUG=0>")
 
 set(PYTHON_INTERPRETER "python3" CACHE STRING
   "Python interpreter to use for installing and test python components")

CONTRIBUTING.rst

@@ -35,36 +35,36 @@ When you contribute to the project, your contribution must align with the
 
     Developer Certificate of Origin
     Version 1.1
-    
+
     Copyright (C) 2004, 2006 The Linux Foundation and its contributors.
     1 Letterman Drive
     Suite D4700
     San Francisco, CA, 94129
-    
+
     Everyone is permitted to copy and distribute verbatim copies of this
     license document, but changing it is not allowed.
-    
-    
+
+
     Developer's Certificate of Origin 1.1
-    
+
     By making a contribution to this project, I certify that:
-    
+
     (a) The contribution was created in whole or in part by me and I
         have the right to submit it under the open source license
         indicated in the file; or
-    
+
     (b) The contribution is based upon previous work that, to the best
         of my knowledge, is covered under an appropriate open source
         license and I have the right under that license to submit that
         work with modifications, whether created in whole or in part
         by me, under the same open source license (unless I am
         permitted to submit under a different license), as indicated
         in the file; or
-    
+
     (c) The contribution was provided directly to me by some other
         person who certified (a), (b) or (c) and I have not modified
         it.
-    
+
     (d) I understand and agree that this project and the contribution
         are public and that a record of the contribution (including all
         personal information I submit with it, including my sign-off) is

README.rst

@@ -11,8 +11,8 @@ robust. Make sure, you check results as careful as possible. Use at your own
 risk!
 
 
-Installing
-==========
+Installation
+============
 
 |build status|
 
@@ -30,16 +30,42 @@ Prerequisites
 * libXC library with f03 interface (version >=6.0.0)
 
 
-Building the code
------------------
+Obtaining via Conda
+-------------------
+
+The preferred way of obtaining SkProgs is to install it via the conda package
+management framework using `Miniconda
+<https://docs.conda.io/en/latest/miniconda.html>`_ or `Anaconda
+<https://www.anaconda.com/products/individual>`_. Make sure to add/enable the
+``conda-forge`` channel in order to be able to access SkProgs::
+
+  conda config --add channels conda-forge
+  conda config --set channel_priority strict
+
+We recommend to set up a dedicated conda environment and to use the
+`mamba solver <https://mamba.readthedocs.io/>`_ ::
+
+  conda create --name skprogs
+  conda activate skprogs
+  conda install conda-libmamba-solver
+  conda config --set solver libmamba
+
+to install the latest stable release of SkProgs (Fortran and Python
+components)::
+
+  mamba install skprogs skprogs-python
+
+
+Building from source
+--------------------
 
 Follow the usual CMake build workflow:
 
 * Configure the project, specify your compilers (e.g. ``gfortran``),
-  the install location (e.g. ``$HOME/opt/skprogs``) and the build directory
-  (e.g. ``_build``)::
+  the install location (i.e. path stored in ``YOUR_SKPROGS_INSTALL_FOLDER``,
+  e.g. ``$HOME/opt/skprogs``) and the build directory (e.g. ``_build``)::
 
-    FC=gfortran cmake -DCMAKE_INSTALL_PREFIX=$HOME/opt/skprogs -B _build .
+    FC=gfortran cmake -DCMAKE_INSTALL_PREFIX=YOUR_SKPROGS_INSTALL_FOLDER -B _build .
 
   If libXC is installed in a non-standard location, you may need to specify
   either the ``CMAKE_PREFIX_PATH`` environment variable (if libXC was built with
@@ -65,6 +91,39 @@ Follow the usual CMake build workflow:
     cmake --install _build
 
 
+Building libXC from source
+--------------------------
+
+Follow the usual CMake build workflow:
+
+* Clone the official libXC repository and checkout the latest release tag, e.g.
+  ``6.2.2``::
+
+    git clone https://gitlab.com/libxc/libxc.git libxc
+    cd libxc/
+    git checkout 6.2.2
+
+* Configure the project, specify your compilers (e.g. ``gfortran`` and ``gcc``),
+  the install location (i.e. path stored in ``YOUR_LIBXC_INSTALL_FOLDER``, e.g.
+  ``$HOME/opt/libxc``) and the build directory (e.g. ``_build``)::
+
+      FC=gfortran CC=gcc cmake -DENABLE_FORTRAN=True -DCMAKE_INSTALL_PREFIX=YOUR_LIBXC_INSTALL_FOLDER -B _build .
+
+* If the configuration was successful, build the code ::
+
+    cmake --build _build -- -j
+
+* After successful build, you should test the code by running ::
+
+    pushd _build
+    ctest -j
+    popd
+
+* If the tests were successful, install the package via ::
+
+    cmake --install _build
+
+
 Advanced build configuration
 ============================
 
@@ -85,7 +144,7 @@ variable. If you want to load an external toolchain file instead of one from the
 source tree, you can specify the file path with the ``-DTOOLCHAIN_FILE`` option
 ::
 
-  -DTOOLCHAIN_FILE=/some/path/myintel.cmake
+  -DTOOLCHAIN_FILE=/path/to/myintel.cmake
 
 or with the ``SKPROGS_TOOLCHAIN_FILE`` environment variable.
 
@@ -101,9 +160,10 @@ Generating SK-files
 The basic steps of generating the electronic part of the SK-tables are as
 follows:
 
-* Initialize the necessary environment variables by sourceing the
-  ``skprogs-activate.sh`` script (provided you have BASH or compatible shell,
-  otherwise inspect the script and set up the environment variables manually)::
+* If you have build SkProgs from source, initialize the necessary environment
+  variables by sourceing the ``skprogs-activate.sh`` script (provided you have
+  BASH or a compatible shell, otherwise inspect the script and set up the
+  environment variables manually)::
 
     source <SKPROGS_INSTALL_FOLDER>/bin/skprogs-activate.sh
 

cmake/SkProgsUtils.cmake

@@ -137,7 +137,7 @@ function(skprogs_guess_toolchain toolchain)
 
   if("${CMAKE_Fortran_COMPILER_ID}" STREQUAL "GNU")
     set(_toolchain "gnu")
-  elseif("${CMAKE_Fortran_COMPILER_ID}" STREQUAL "Intel")
+  elseif("${CMAKE_Fortran_COMPILER_ID}" MATCHES "Intel|IntelLLVM")
     set(_toolchain "intel")
   elseif("${CMAKE_Fortran_COMPILER_ID}" STREQUAL "NAG")
     set(_toolchain "nag")

common/include/LICENSE

@@ -1,5 +1,5 @@
 DFTB+: general package for performing fast atomistic simulations
-Copyright (C) 2006 - 2021  DFTB+ developers group
+Copyright (C) 2006 - 2024  DFTB+ developers group
 
 This program is free software: you can redistribute it and/or modify it under
 the terms of the GNU Lesser General Public License as published by the Free