Prepare v1.0.2 (#388)

* Bump Eigen to 3.4 (#387)

* Compatibility with Eigen-3.4

* Bump MRCPP to 1.4

* Prepare v1.0.2

Co-authored-by: gitpeterwind <[email protected]>

Author: stigrj

.circleci/config.yml

@@ -1,9 +1,9 @@
 version: 2
 
 variables:
-  ubuntu-1804: &ubuntu-1804
+  ubuntu-2004: &ubuntu-2004
     docker:
-      - image: quay.io/metamr/circleci_ubuntu-18.04:f969788
+      - image: ghcr.io/mrchemsoft/metamr/circleci_ubuntu-20.04:sha-343e011
         name: tsubame
         user: merzbow
     working_directory: ~/mrchem
@@ -12,7 +12,7 @@ variables:
       name: Configuring serial
       shell: /bin/bash
       command: |
-        python3 setup \
+        python setup \
           --type=release \
           --cxx=g++ \
           --prefix=$HOME/Software/MRChem
@@ -21,7 +21,7 @@ variables:
       name: Configuring OpenMP parallel
       shell: /bin/bash
       command: |
-        python3 setup \
+        python setup \
           --type=release \
           --cxx=g++ \
           --omp \
@@ -31,7 +31,7 @@ variables:
       name: Configuring MPI parallel
       shell: /bin/bash
       command: |
-        python3 setup \
+        python setup \
           --type=release \
           --cxx=mpicxx \
           --mpi \
@@ -52,14 +52,14 @@ variables:
 
 jobs:
   serial-py3:
-    <<: *ubuntu-1804
+    <<: *ubuntu-2004
     steps:
       - checkout
       - *configure-serial
       - *build
       - *tests
   omp-py3:
-    <<: *ubuntu-1804
+    <<: *ubuntu-2004
     environment:
       - OMP_NUM_THREADS: '2'
     steps:
@@ -68,7 +68,7 @@ jobs:
       - *build
       - *tests
   mpi-py3:
-    <<: *ubuntu-1804
+    <<: *ubuntu-2004
     steps:
       - checkout
       - *configure-mpi

CHANGELOG.md

@@ -1,5 +1,16 @@
 # Change log
 
+## Version 1.0.2 2021-10-13
+
+### Changed
+
+- Updated MRCPP to v1.4.0
+- Updated Eigen to v3.4.0
+
+### Fixed
+
+- Compile error with Eigen-3.4 due to conversion std::array<double> -> Eigen::VectorXd
+
 ## Version 1.0.1 2020-12-04
 
 ### Changed

CMakeLists.txt

@@ -2,7 +2,7 @@
 # Copyright (c) 2015-2020 by Radovan Bast, Roberto Di Remigio, Jonas Juselius, and contributors.
 
 # set minimum cmake version
-cmake_minimum_required(VERSION 3.12 FATAL_ERROR)
+cmake_minimum_required(VERSION 3.14 FATAL_ERROR)
 
 # project name
 project(MRChem LANGUAGES CXX)

VERSION

@@ -1 +1 @@
-1.0.1
+1.0.2

cmake/autocmake.yml

@@ -1,6 +1,6 @@
 name: MRChem
 language: CXX
-min_cmake_version: 3.12
+min_cmake_version: 3.14
 setup_script: setup
 default_build_type: release
 

external/upstream/eigen-config-cmake.patch

@@ -1,30 +1,20 @@
-find_package(Eigen3 3.3 CONFIG QUIET NO_CMAKE_PACKAGE_REGISTRY)
+find_package(Eigen3 3.4 CONFIG QUIET
+  NO_CMAKE_PATH
+  NO_CMAKE_PACKAGE_REGISTRY
+  )
+
 if(TARGET Eigen3::Eigen)
   message(STATUS "Using Eigen3: ${EIGEN3_ROOT_DIR} (version ${Eigen3_VERSION})")
 else()
   message(STATUS "Suitable Eigen3 could not be located. Fetching and building!")
   include(FetchContent)
 
-  FetchContent_Declare(eigen3_sources
+  FetchContent_Declare(eigen3
     QUIET
     URL
-      https://gitlab.com/libeigen/eigen/-/archive/3.3.7/eigen-3.3.7.tar.gz
-    PATCH_COMMAND patch -p1 < ${CMAKE_CURRENT_LIST_DIR}/eigen-config-cmake.patch
+      https://gitlab.com/libeigen/eigen/-/archive/3.4.0/eigen-3.4.0.tar.gz
     )
 
-  FetchContent_GetProperties(eigen3_sources)
-
   set(BUILD_TESTING OFF CACHE BOOL "" FORCE)
-
-  if(NOT eigen3_sources_POPULATED)
-    FetchContent_Populate(eigen3_sources)
-
-    add_subdirectory(
-      ${eigen3_sources_SOURCE_DIR}
-      ${eigen3_sources_BINARY_DIR}
-      )
-  endif()
-  # Provide an alias, so linking to Eigen looks the same regardless if it was
-  # found on the system or if it was fetched at configuration
-  add_library(Eigen3::Eigen ALIAS eigen)
+  FetchContent_MakeAvailable(eigen3)
 endif()

external/upstream/fetch_eigen3.cmake

@@ -1,4 +1,4 @@
-find_package(MRCPP CONFIG QUIET
+find_package(MRCPP 1.3 CONFIG QUIET
   NO_CMAKE_PATH
   NO_CMAKE_PACKAGE_REGISTRY
   NO_CMAKE_SYSTEM_PACKAGE_REGISTRY
@@ -37,7 +37,7 @@ else()
   FetchContent_Declare(mrcpp_sources
     QUIET
     URL
-      https://github.com/MRChemSoft/mrcpp/archive/v1.3.6.tar.gz
+      https://github.com/MRChemSoft/mrcpp/archive/v1.4.0.tar.gz
     )
 
   FetchContent_GetProperties(mrcpp_sources)

external/upstream/fetch_mrcpp.cmake

@@ -969,7 +969,7 @@ void driver::build_fock_operator(const json &json_fock, Molecule &mol, FockOpera
     /////////////////   External Operator   ///////////////////
     ///////////////////////////////////////////////////////////
     if (json_fock.contains("external_operator")) {
-        auto field = json_fock["external_operator"]["electric_field"];
+        auto field = json_fock["external_operator"]["electric_field"].get<std::array<double, 3>>();
         auto r_O = json_fock["external_operator"]["r_O"];
         auto V_ext = std::make_shared<ElectricFieldOperator>(field, r_O);
         F.getExtOperator() = V_ext;