Update for release

.cirrus.yml

@@ -2,22 +2,22 @@ task:
   matrix:
     - name: FreeBSD -- gcc | g++
       freebsd_instance:
-        image: freebsd-13-1-release-amd64
+        image: freebsd-14-1-release-amd64
       env:
-        cc: gcc12
-        cxx: g++12
+        cc: gcc14
+        cxx: g++14
     - name: FreeBSD -- clang | clang++
       freebsd_instance:
-        image: freebsd-13-1-release-amd64
+        image: freebsd-14-1-release-amd64
       env:
         cc: clang
         cxx: clang++
     - name: MacOS M1 -- gcc | g++
       macos_instance:
         image: ghcr.io/cirruslabs/macos-monterey-base:latest
       env:
-        cc: gcc-12
-        cxx: g++-12
+        cc: gcc-14
+        cxx: g++-14
     - name: MacOS M1 -- clang | clang++
       macos_instance:
         image: ghcr.io/cirruslabs/macos-monterey-base:latest
@@ -40,7 +40,6 @@ task:
       -DCMAKE_CXX_COMPILER=$cxx \
       -DTEST_OPENMP=OFF \
       -DBUILD_INTERFACE_C=ON \
-      -DBUILD_TESTS=ON \
       -DCMAKE_INSTALL_PREFIX=../instdir \
       ..
   build_script: |

.github/workflows/ci.yml

@@ -22,11 +22,6 @@ jobs:
             build_type: "Release", cc: "cl", cxx: "cl",
             environment_script: "C:/Program Files (x86)/Microsoft Visual Studio/2022/Enterprise/VC/Auxiliary/Build/vcvars64.bat"
           }
-#        - {
-#            name: "Windows -- MinGW", artifact: "Windows-MinGW.tar.xz",
-#            os: windows-latest,
-#            build_type: "Release", cc: "x86_64-w64-mingw32-gcc", cxx: "x86_64-w64-mingw32-g++"
-#          }
           - {
             name: "Ubuntu", artifact: "Linux.tar.xz",
             os: ubuntu-latest,
@@ -48,7 +43,7 @@ jobs:
 
       - name: Prepare Python environment
         run: >-
-          pip install setuptools wheel cython pytest
+          pip install setuptools wheel cython==0.29.* pytest
 
       - name: Install dependencies on Windows
         if: startsWith(matrix.config.name, 'Windows')
@@ -80,7 +75,6 @@ jobs:
           cmake \
             -DCMAKE_CC_COMPILER=${{matrix.config.cc}} \
             -DCMAKE_CXX_COMPILER=${{matrix.config.cxx}} \
-            -DBUILD_TESTS=ON \
             -DBUILD_INTERFACE_C=ON \
             -DBUILD_INTERFACE_PYTHON=ON \
             -DTEST_OPENMP=OFF \
@@ -94,17 +88,8 @@ jobs:
           mkdir instdir
           mkdir build
           cd build
-          if [[ "${{matrix.config.name}}" == "Windows -- MinGW" ]]; then
-            cmake -G "MinGW Makefiles" \
-              -DTEST_OPENMP=OFF \
-              -DBUILD_INTERFACE_C=ON \
-              -DBUILD_EXAMPLES=OFF \
-              -DCMAKE_INSTALL_PREFIX=../instdir \
-              ..
-          else
-            cmake .. -DTEST_OPENMP=OFF -DBUILD_INTERFACE_C=ON -DBUILD_INTERFACE_PYTHON=ON -DBUILD_EXAMPLES=OFF -DCMAKE_INSTALL_PREFIX=../instdir
-          fi
-
+          cmake .. -DTEST_OPENMP=OFF -DBUILD_INTERFACE_C=ON -DBUILD_INTERFACE_PYTHON=ON -DBUILD_EXAMPLES=OFF -DCMAKE_INSTALL_PREFIX=../instdir
+
       - name: Build
         shell: bash
         run: |
@@ -130,16 +115,8 @@ jobs:
           pip install --force-reinstall dist/*.whl
           pytest
 
-      - name: Prepare upload
-        shell: bash
-        run: |
-          mv README.txt instdir/.
-          mv LICENSE instdir/.
-          cd instdir
-          tar -cf NOMAD4.tar *
-
-      - name: Upload
-        uses: actions/upload-artifact@v3
-        with:
-          name: ${{ matrix.config.os }}
-          path: instdir/NOMAD4.tar
+#      - name: Upload
+#        uses: actions/upload-artifact@v2
+#        with:
+#          name: ${{ matrix.config.os }}
+#          path: build

.github/workflows/pypi.yml

@@ -1,4 +1,4 @@
-name: Build and publish binary wheels onto PyPi
+name: Build and publish binary wheels onto TestPyPi
 
 on:
   workflow_dispatch:
@@ -19,9 +19,15 @@ jobs:
             os: ubuntu-latest
             archs: x86_64
 
-          - name: macOS
+          - name: macOS_X86
             os: macos-latest
             archs: x86_64
+            extra_option: -DCMAKE_OSX_ARCHITECTURES=x86_64
+
+          - name: macOS_ARM
+            os: macos-latest
+            archs: arm64
+            extra_option: -DCMAKE_OSX_ARCHITECTURES=arm64
 
     name: Wheels for ${{ matrix.target.name }}
     runs-on: ${{ matrix.target.os }}
@@ -32,6 +38,10 @@ jobs:
         with:
           python-version: '3.8'
 
+      - name: Prepare Python environment
+        run: >-
+          pip install setuptools wheel cython==0.29.* pytest
+
       - name: Install dependencies on Windows
         if: startsWith(matrix.config.name, 'Windows')
         run: |
@@ -53,12 +63,12 @@ jobs:
           cmake --version
 
       - name: Build binary wheels
-        uses: pypa/cibuildwheel@v2.20.0
+        uses: pypa/cibuildwheel@v2.16.5
         env:
           CIBW_ARCHS: >-
             ${{ matrix.target.archs }}
           CIBW_BEFORE_ALL: >-
-            cmake -DBUILD_INTERFACE_PYTHON=ON -DTEST_OPENMP=OFF -DBUILD_EXAMPLES=OFF -S . -B build &&
+            cmake -DBUILD_INTERFACE_PYTHON=ON -DTEST_OPENMP=OFF -DBUILD_EXAMPLES=OFF -DCMAKE_BUILD_TYPE=Release ${{ matrix.target.extra_option }} -S . -B build &&
             cmake --build build --config Release --clean-first --target nomadStatic --parallel 2
           CIBW_ENVIRONMENT: >-
             NOMAD_SRC=../../src
@@ -70,24 +80,27 @@ jobs:
           CIBW_BUILD_FRONTEND: >-
             build
           CIBW_BUILD_VERBOSITY: >-
-            3
+            2
+          CIBW_SKIP: >-
+            pp*
         with:
           output-dir: wheelhouse
           package-dir: interfaces/PyNomad
 
       - name: Collect wheels for processing
         uses: actions/upload-artifact@v4
         with:
+          name: binary-${{ matrix.target.name }}
           path: wheelhouse/*.whl
 
   # We use pypa/gh-action-pypi-publish to upload the binary wheels onto PyPi.
 
   pypi-publish:
-    name: Publish to PyPi 
+    name: Publish to TestPyPi (testing)
     runs-on: ubuntu-latest
     needs: build
     # Specifying a GitHub environment is optional, but strongly encouraged
-    environment: master
+    environment: develop
     permissions:
       # IMPORTANT: this permission is mandatory for trusted publishing
       id-token: write
@@ -96,8 +109,11 @@ jobs:
       - name: Collect wheels for publication
         uses: actions/download-artifact@v4
         with:
-          name: artifact
+          pattern: binary-*
+          merge-multiple: true
           path: dist
 
-      - name: Publish wheels to PyPi
+      - name: Publish wheels to TestPyPi
         uses: pypa/gh-action-pypi-publish@release/v1
+        with:
+          repository_url: https://test.pypi.org/legacy/

CMakeLists.txt

@@ -7,10 +7,10 @@ cmake_minimum_required(VERSION 3.15...3.15)
 
 # Warning. This must be consistent with src/nomad_version.hpp
 set(NOMAD_VERSION_MAJOR 4)
-set(NOMAD_VERSION_MINOR 4)
-set(NOMAD_VERSION_PATCH 0)  
-set(NOMAD_VERSION ${NOMAD_VERSION_MAJOR}.${NOMAD_VERSION_MINOR}.${NOMAD_VERSION_PATCH})
+set(NOMAD_VERSION_MINOR 5)
+set(NOMAD_VERSION_PATCH beta1)  # The beta version betaX is for develop branch of the public repo. 
 
+set(NOMAD_VERSION ${NOMAD_VERSION_MAJOR}.${NOMAD_VERSION_MINOR}.${NOMAD_VERSION_PATCH})
 
 # name of the project
 # Need to update when version changes
@@ -29,8 +29,8 @@ endif()
 # Need to update when version changes
 set(NOMAD_SRC_TEMPLATE NOMAD_${NOMAD_VERSION_MAJOR}_${NOMAD_VERSION_MINOR})
 
-# use standard compilers parameters for c++14
-SET(CMAKE_CXX_STANDARD 14 )
+# use standard compilers parameters for c++17
+SET(CMAKE_CXX_STANDARD 17 )
 SET(CMAKE_CXX_STANDARD_REQUIRED ON )
 
 # Disable in-source builds to prevent source tree corruption.
@@ -42,7 +42,7 @@ endif()
 
 #check compiler version
 if ("${CMAKE_CXX_COMPILER_ID}" STREQUAL "GNU")
-    # require at least gcc 4
+    # require at least gcc 8
     if (CMAKE_CXX_COMPILER_VERSION VERSION_LESS 8)
         message(FATAL_ERROR "GCC version < 8 has not been tested for Nomad")
     endif()
@@ -53,7 +53,7 @@ elseif (("${CMAKE_CXX_COMPILER_ID}" MATCHES "Clang")
         message(FATAL_ERROR "Clang version has not been tested for Nomad")
     endif()
 elseif ("${CMAKE_CXX_COMPILER_ID}" STREQUAL "MSVC")
-    # require at least 15.0 (MSVC 2017) for C++14 support
+    # require at least 15.8 (MSVC 2017) for C++17 support
     if (MSVC_TOOLSET_VERSION VERSION_LESS 141)
         message(FATAL_ERROR "MSVC version ${CMAKE_CXX_COMPILER_VERSION} has not been tested for Nomad")
     endif()
@@ -72,9 +72,25 @@ set(CMAKE_POSITION_INDEPENDENT_CODE ON)
 #
 # Message for starting configuration
 #
-message(CHECK_START " Configuring custom options")
+message(CHECK_START "Configuring custom options")
 list(APPEND CMAKE_MESSAGE_INDENT "  ")
 
+# 
+# Modify the build type if not specified on the command
+#
+if (CMAKE_CONFIGURATION_TYPES)
+    message(STATUS "  Multi-configuration generator detected. Use the --config option during build to specify the build type (Release, Debug, ...).")
+else()
+   if (NOT CMAKE_BUILD_TYPE)
+      set(CMAKE_BUILD_TYPE "Release" CACHE PATH "..." FORCE)
+      message(STATUS "  Build type not set explicitly. Default is set to Release. To force build type selection, use --DCMAKE_BUILD_TYPE=xxx, options are Debug Release RelWithDebInfo MinSizeRel.")
+   else()
+      message(STATUS "  Build type is ${CMAKE_BUILD_TYPE}")
+   endif()
+endif()
+
+
+
 #
 # Modify the install prefix if not specified on the command
 #
@@ -83,6 +99,7 @@ if(CMAKE_INSTALL_PREFIX_INITIALIZED_TO_DEFAULT)
 endif()
 message(STATUS "  Installation prefix set to ${CMAKE_INSTALL_PREFIX}")
 
+
 #
 # Choose to build with time stats enabled
 #
@@ -123,6 +140,7 @@ else()
    message(STATUS "  Examples NOT built")
 endif()
 
+
 #
 # Choose to build the C interface
 #
@@ -140,15 +158,11 @@ endif()
 #
 option(BUILD_INTERFACE_PYTHON "Option to build Python interface to Nomad" OFF)
 if(BUILD_INTERFACE_PYTHON MATCHES ON)
-   if(OpenMP_FOUND)
-       message(STATUS "  Warning: Cannot build Python interface with OpenMP enabled")
-   else()
-       set(Python3_FIND_VIRTUALENV "First")
-       find_package(Python 3.6 QUIET REQUIRED)
+       set(Python3_FIND_VIRTUALENV "First") # Using virtualenv to have cython and wheel is easy
+       find_package(Python 3.8 QUIET REQUIRED)
        message(CHECK_START "  Configuring build for Python interface (Python ${Python_VERSION})")
        add_subdirectory(${CMAKE_CURRENT_SOURCE_DIR}/interfaces/PyNomad)
        message(CHECK_PASS " done")
-   endif()
 else()
    message(STATUS "  Python interface to Nomad NOT built")
 endif()
@@ -240,14 +254,13 @@ else()
    message(STATUS "  Sgtelib library will NOT be used\n")
 endif()
 
-
-
 #
 # Custom options final message
 #
 list(REMOVE_ITEM CMAKE_MESSAGE_INDENT "  ")
 message(CHECK_PASS " done")
 
+
 #
 # Add nomad app directory for building 
 #

CONTRIBUTORS

@@ -13,3 +13,4 @@ Ludovic Salomon
 Renaud Saltet
 Jan Provaznik
 Tangi Migot
+Edward Hallé-Hannan

README.txt

@@ -126,13 +126,11 @@ cmake -S . -B build/release
               addpath(strcat(getenv('NOMAD_HOME'),'/build/release/bin'))
 
          To enable *Python* interface (PyNomad) building:
-              cmake -DBUILD_INTERFACE_PYTHON=ON -DTEST_OPENMP=OFF -S . -B build/release
+              cmake -DBUILD_INTERFACE_PYTHON=ON -S . -B build/release
 
               ! Before proceeding, have a look into 
               $NOMAD_HOME/interfaces/PyNomad/readme.txt
 
-	      ! The Python interface will not be built if OpenMP is enabled.
-
               ! More details are provided in $NOMAD_HOME/interfaces/PyNomad/readme.txt 
 
               ! Building requires to have Cython. Cython can be obtained with
@@ -151,8 +149,10 @@ cmake --build build/release (for *OSX* and *Linux*)
 
          Option --parallel xx can be added for faster build.
 
-         The option --config Release should be used on *Windows* to build only
+         The option --config Release should be used on *Windows* 
+         multi-configuration build environment (VisualStudio) to build only
          Release configuration. The default configuration is Debug.
+         The same option should be used for *OSX* when using a *Xcode* project. 
 
 cmake --install build/release --config Release (for *Windows*)
 or

ROADMAP.md

@@ -1,11 +1,9 @@
 ## Next release
 
-### v4.5 - Not before July 2024
+### v4.6 - Not before July 2025
 
-These are the features we consider for 4.5:
+These are the features we consider for 4.6:
 
-* Periodic variables
-
-* COOP-Mads for parallel Mads optimization
+* Paralel run of multiple algorithms
 
 * Suggest and Observe paradigm without control on the evaluations

doc/doxygen/Doxyfile

@@ -38,7 +38,7 @@ PROJECT_NAME           = "NOMAD Source"
 # could be handy for archiving the generated documentation or if some version
 # control system is used.
 
-PROJECT_NUMBER         = "Version 4.2"
+PROJECT_NUMBER         = "Version 4.5"
 
 # Using the PROJECT_BRIEF tag one can provide an optional one line description
 # for a project that appears at the top of each page and should give viewer a